William Andrew Goddard III

William Andrew Goddard III's AcademicInfluence.com Rankings

Chemistry

#175

World Rank

#380

Historical Rank

#93

USA Rank

Computational Chemistry

World Rank

Historical Rank

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Chemistry

William Andrew Goddard III's Degrees

PhD Chemistry California Institute of Technology
Bachelors Chemistry University of California, Berkeley

Why Is William Andrew Goddard III Influential?

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According to Wikipedia, William Andrew Goddard III is the Charles and Mary Ferkel Professor of Chemistry and Applied Physics, and director of the Materials and Process Simulation Center at the California Institute of Technology.

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William Andrew Goddard III's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations (1992) (6988)
DREIDING: A generic force field for molecular simulations (1990) (4831)
ReaxFF: A Reactive Force Field for Hydrocarbons (2001) (4010)
Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter (1990) (2474)
Charge equilibration for molecular dynamics simulations (1991) (2421)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
Silicon nanowires as efficient thermoelectric materials (2008) (2157)
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. (2008) (1595)
Catalysis research of relevance to carbon management: progress, challenges, and opportunities. (2001) (1062)
Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction (2016) (1036)
Thermal conductivity of carbon nanotubes (2000) (1021)
Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory (1994) (788)
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems (2003) (730)
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. (2004) (726)
High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting (2018) (685)
Covalent organic frameworks as exceptional hydrogen storage materials. (2008) (653)
Self-assembly of carbon nanotubes into two-dimensional geometries using DNA origami templates. (2010) (564)
Linear artificial molecular muscles. (2005) (557)
Nature of the chemical bond (1986) (548)
Benzene Forms Hydrogen Bonds with Water (1992) (515)
Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations (2004) (498)
Temperature dependence of blue phosphorescent cyclometalated Ir(III) complexes. (2009) (486)
Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks. (2009) (486)
Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes (1998) (480)
Calculation of solvation free energies of charged solutes using mixed cluster/continuum models. (2008) (476)
Sulfation patterns of glycosaminoglycans encode molecular recognition and activity (2006) (472)
Excited States of H2O using improved virtual orbitals (1969) (470)
Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism (2012) (466)
Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry. (2016) (445)
Field-effect transistors made from solution-grown two-dimensional tellurene (2017) (433)
Research opportunities on clusters and cluster-assembled materials—A Department of Energy, Council on Materials Science Panel Report (1989) (421)
Shock waves in high-energy materials: the initial chemical events in nitramine RDX. (2003) (416)
Structure of PAMAM dendrimers: Generations 1 through 11 (2004) (402)
Generalized valence bond description of bonding in low-lying states of molecules (1973) (391)
Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin (2012) (386)
Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions (1992) (382)
Accurate Band Gaps for Semiconductors from Density Functional Theory (2011) (374)
A bonding model for gold(I) carbene complexes (2009) (369)
Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. (2005) (368)
Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells (1999) (361)
Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals (2016) (361)
Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence (2004) (361)
Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field. (2005) (356)
Thermal decomposition of RDX from reactive molecular dynamics. (2005) (348)
ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials. (2011) (346)
The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids (2003) (344)
Effect of Solvent and pH on the Structure of PAMAM Dendrimers (2005) (342)
Acceleration of convergence for lattice sums (1989) (338)
Handbook of Nanoscience, Engineering, and Technology (2002) (335)
Starburst dendrimers. 5. Molecular shape control (1989) (330)
Oxygen‐Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High‐Rate Supercapacitor Electrodes (2018) (327)
Mechanically bonded macromolecules. (2010) (323)
Melting and crystallization in Ni nanoclusters: The mesoscale regime (2001) (322)
Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes. (2016) (320)
Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2 (1972) (317)
Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors (2004) (312)
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K (2017) (305)
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics (2009) (303)
Thermal conductivity of diamond and related materials from molecular dynamics simulations (2000) (294)
Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis (2019) (291)
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters. (2009) (290)
Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction (2018) (282)
New surfactant classes for enhanced oil recovery and their tertiary oil recovery potential (2010) (277)
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel (2010) (275)
Prediction of structure and function of G protein-coupled receptors (2002) (275)
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111). (2016) (274)
Entropy and the driving force for the filling of carbon nanotubes with water (2011) (273)
New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation. (2004) (272)
Toward a lithium-"air" battery: the effect of CO2 on the chemistry of a lithium-oxygen cell. (2013) (269)
Prediction of fullerene packing in C60 and C70 crystals (1991) (266)
Strain Rate Induced Amorphization in Metallic Nanowires (1999) (261)
First-principles investigation of anistropic hole mobilities in organic semiconductors. (2009) (261)
Electronic--mechanical coupling in graphene from in situ nanoindentation experiments and multiscale atomistic simulations. (2011) (258)
Monolayer atomic crystal molecular superlattices (2018) (255)
There's Plenty of Room at the Bottom: An Invitation to Enter a New Field of Physics (2007) (252)
Silicon Nanowires as Efficient Thermoelectric Materials. (2008) (247)
Phosphine-catalyzed annulations of azomethine imines: allene-dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] pathways. (2011) (245)
Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements (2009) (244)
Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water. (2016) (242)
Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups. (2005) (240)
Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni (1999) (239)
Radically enhanced molecular recognition. (2010) (237)
Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111). (2017) (235)
PAMAM dendrimers undergo pH responsive conformational changes without swelling. (2009) (234)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
Mechanism of C-F reductive elimination from palladium(IV) fluorides. (2010) (232)
Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals. (2006) (231)
Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations. (2009) (229)
Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations. (2010) (226)
Antibody Catalysis of the Oxidation of Water (2001) (219)
Unexpected discovery of low-cost maricite NaFePO4 as a high-performance electrode for Na-ion batteries (2015) (217)
Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines (1996) (214)
Molecular dynamics study of the binary Cu_(46)Zr_(54) metallic glass motivated by experiments: Glass formation and atomic-level structure (2005) (214)
Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery (2007) (211)
The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study (2000) (210)
Bimetallic reductive elimination from dinuclear Pd(III) complexes. (2010) (208)
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments (2003) (208)
In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1- xFe xOOH) Catalysts for Oxygen Evolution Reaction. (2018) (208)
Relation between singlet-triplet gaps and bond energies (1986) (203)
Selective oxidation of methane to methanol catalyzed, with C-H activation, by homogeneous, cationic gold. (2004) (203)
ReaxFF(MgH) reactive force field for magnesium hydride systems. (2005) (202)
Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. (2009) (202)
Electronic Structure and Valence-Bond Band Structure of Cuprate Superconducting Materials (1988) (201)
The Description of Chemical Bonding From AB Initio Calculations (1978) (197)
Improved designs of metal-organic frameworks for hydrogen storage. (2007) (196)
Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2 (2017) (195)
Configuration interaction studies of O3 and O+3. Ground and excited states (1975) (194)
Molecular Dynamics Study of a Surfactant-Mediated Decane-Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate (2004) (194)
Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2 (2017) (193)
Dendritic chelating agents. 1. Cu(II) binding to ethylene diamine core poly(amidoamine) dendrimers in aqueous solutions. (2004) (193)
Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. (2006) (192)
Crystal Structures and Properties of Nylon Polymers from Theory (1996) (190)
Gold-catalyzed intramolecular aminoarylation of alkenes: C-C bond formation through bimolecular reductive elimination. (2010) (190)
Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C-H and C-C Reductive Coupling from Palladium and Platinum Bis( phosphine) Complexes (1986) (189)
Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility (2015) (185)
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. (2005) (184)
Force fields, structures, and properties of poly(vinylidene fluoride) crystals (1992) (183)
Olefin metathesis - a mechanistic study of high-valent Group VI catalysts (1982) (183)
Ab initio studies of the x-ray absorption edge in copper complexes. I. Atomic Cu 2 + and Cu(ii) Cl 2 (1980) (182)
Hydrogen bonding in the benzene–ammonia dimer (1993) (180)
Definitive Band Gaps for Single-Wall Carbon Nanotubes (2010) (180)
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction (2010) (180)
The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO(2) (110) Surface. (2017) (180)
Resolution of the Band Gap Prediction Problem for Materials Design. (2016) (179)
IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS. II. THE BASIC METHOD. (1967) (178)
Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces from Quantum Mechanics (2010) (174)
Chemisorption of Atomic Hydrogen on Large-Nickel-Cluster Surfaces (1979) (172)
Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding (2018) (170)
Two metals are better than one in the gold catalyzed oxidative heteroarylation of alkenes. (2011) (169)
Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories (2004) (168)
Improved Quantum Theory of Many‐Electron Systems. V. The Spin‐Coupling Optimized GI Method (1969) (168)
The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hartree—Fock Wave Functions (1977) (168)
Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH. (2018) (165)
Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-Iron Core-Shell Nanoparticles. (2017) (163)
Ruffling in a Series of Nickel(II) meso-Tetrasubstituted Porphyrins as a Model for the Conserved Ruffling of the Heme of Cytochromes c. (1995) (163)
Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. (2011) (163)
Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures (2009) (162)
Meccano on the Nanoscale—A Blueprint for Making Some of the World's Tiniest Machines (2004) (160)
Phosphoramidite gold(I)-catalyzed diastereo- and enantioselective synthesis of 3,4-substituted pyrrolidines. (2011) (160)
The hindered rotor density-of-states interpolation function (1997) (160)
Embedding covalency into metal catalysts for efficient electrochemical conversion of CO2. (2014) (160)
Adhesion and nonwetting-wetting transition in the Al/alpha-Al_2O_3 interface (2004) (159)
Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au (111) surfaces from molecular dynamics simulations validated with experiment. (2005) (159)
Theoretical studies of oxidative addition and reductive elimination. 2. Reductive coupling of hydrogen-hydrogen, hydrogen-carbon, and carbon-carbon bonds from palladium and platinum complexes (1986) (158)
a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations (157)
Adsorption mechanism and uptake of methane in covalent organic frameworks: theory and experiment. (2010) (157)
Poly(amidoamine) Dendrimers: A New Class of High Capacity Chelating Agents for Cu(II) Ions (1999) (157)
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0. (2015) (156)
Source of Image Contrast in STM Images of Functionalized Alkanes on Graphite: A Systematic Functional Group Approach (1997) (155)
The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists. (2004) (154)
Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates (2017) (154)
Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of S^ 2 Which Satisfy Pauli's Principle (1967) (153)
Highly stable tetrathiafulvalene radical dimers in [3]catenanes. (2010) (153)
The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2. (2015) (153)
Highly active and stable stepped Cu surface for enhanced electrochemical CO2 reduction to C2H4 (2020) (152)
Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations. (2014) (152)
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry. (2017) (152)
pKa Values of Guanine in Water: Density Functional Theory Calculations Combined with Poisson-Boltzmann Continuum-Solvation Model (2003) (151)
First Principles Calculation of pKa Values for 5-Substituted Uracils (2001) (151)
Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting (2018) (150)
Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior (2007) (150)
Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass (1999) (147)
Mechanistic study of gold(I)-catalyzed intermolecular hydroamination of allenes. (2010) (147)
Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio) (1995) (144)
Isomerization mechanism in hydrazone-based rotary switches: lateral shift, rotation, or tautomerization? (2011) (143)
Superlubricity and tribochemistry of polyhydric alcohols (2008) (143)
Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite. (2016) (143)
Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. (2010) (142)
Electronic structure of the Criegee intermediate. Ramifications for the mechanism of ozonolysis (1975) (142)
Alkylgold complexes by the intramolecular aminoauration of unactivated alkenes. (2010) (141)
Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons (2006) (140)
Alkyl polyglycoside surfactant-alcohol cosolvent formulations for improved oil recovery (2009) (137)
An experimental study of wetting behavior and surfactant EOR in carbonates with model compounds (2008) (137)
Ab initio effective potentials for use in molecular quantum mechanics (1974) (136)
Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations. (2007) (136)
Brønsted basicity of the air–water interface (2012) (135)
Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide. (2005) (135)
Water adsorption on stepped ZnO surfaces from MD simulation (2010) (134)
Valence-Bond Charge-Transfer Model for Nonlinear Optical Properties of Charge-Transfer Organic Molecules (1994) (134)
Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics (2007) (134)
Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study (2001) (133)
The Rydberg Nature And Assignments Of Excited States Of The Water Molecule (1974) (132)
Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition (2010) (131)
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems. (2004) (131)
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz (2011) (130)
Engineering the Composition and Crystallinity of Molybdenum Sulfide for High-Performance Electrocatalytic Hydrogen Evolution (2015) (129)
A Radically Configurable Six-State Compound (2013) (128)
Mechanism of atmospheric photooxidation of aromatics: A theoretical study (1996) (128)
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model. (2014) (128)
Mechanism of homogeneous Ir(III) catalyzed regioselective arylation of olefins. (2004) (127)
Electronic correlation and the Si(100) surface: Buckling versus nonbuckling (1982) (125)
Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts (2008) (124)
Atomic H-Induced Mo2C Hybrid as an Active and Stable Bifunctional Electrocatalyst. (2017) (124)
Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts (2017) (123)
Mechanism for degradation of Nafion in PEM fuel cells from quantum mechanics calculations. (2011) (123)
Insight into proton transfer in phosphotungstic acid functionalized mesoporous silica-based proton exchange membrane fuel cells. (2014) (122)
Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products. (2018) (122)
On the impact of steric and electronic properties of ligands on gold(I)-catalyzed cycloaddition reactions. (2009) (122)
pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model. (2007) (121)
Mechanisms of gas-phase and liquid-phase ozonolysis (1978) (120)
Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model (2004) (120)
Mechanical properties and force field parameters for polyethylene crystal (1991) (119)
Antiferromagnetic band structure of La 2 CuO 4 : Becke- 3-Lee-Yang-Parr calculations (2001) (118)
Atomistic explanation of shear-induced amorphous band formation in boron carbide. (2014) (118)
Threshold crack speed controls dynamical fracture of silicon single crystals. (2007) (117)
Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery (2013) (117)
Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists. (2004) (117)
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. (2007) (116)
Fe and Ni AB initio effective potentials for use in molecular calculations (1974) (116)
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes (2006) (115)
Decomposition of condensed phase energetic materials: interplay between uni- and bimolecular mechanisms. (2014) (115)
Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction (1989) (115)
Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional (2004) (114)
Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots (2017) (113)
Nanometallic glasses: size reduction brings ductility, surface state drives its extent. (2013) (113)
Correlation‐consistent singlet–triplet gaps in substituted carbenes (1988) (112)
Dynamics and thermodynamics of water in PAMAM dendrimers at subnanosecond time scales. (2005) (111)
Hydrocarbon oxidation by high-valent Group VI oxides (1982) (111)
Ab Initio Effective Potentials for Use in Molecular Calculations (1972) (111)
Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2Ru=CHR). (2008) (110)
Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO2 nanorod surface (2020) (110)
Quantum Monte Carlo on graphical processing units (2007) (110)
Mechanically stabilized tetrathiafulvalene radical dimers. (2011) (110)
Singlet-triplet gaps in substituted carbenes CXY (X, Y = H, F, Cl, Br, I, SiH_3) (1992) (109)
Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field. (2006) (109)
Ab initio phonon coupling and optical response of hot electrons in plasmonic metals (2016) (109)
Water formation on Pt and Pt-based alloys: a theoretical description of a catalytic reaction. (2006) (109)
The role of enzyme distortion in the single displacement mechanism of family 19 chitinases. (1998) (109)
First principles predictions of the structure and function of g-protein-coupled receptors: validation for bovine rhodopsin. (2004) (109)
Mechanistic Analysis of Iridium Heteroatom C-H Activation: Evidence for an Internal Electrophilic Substitution Mechanism (2007) (108)
First principles prediction of protein folding rates. (1999) (106)
A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes (2004) (106)
Solution-phase mechanistic study and solid-state structure of a tris(bipyridinium radical cation) inclusion complex. (2012) (106)
Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts (2011) (105)
Formation of carbon–nitrogen bonds in carbon monoxide electrolysis (2019) (105)
Factors affecting molecular dynamics simulated vitreous silica structures (1999) (105)
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics. (2011) (104)
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric (2006) (104)
Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance. (2017) (103)
Toward Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination To Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration That Electronic Effects Facilitate Binding of a Fifth Metal (2014) (103)
Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF. (2011) (103)
Mechanistic analysis of hydroarylation catalysts. (2004) (103)
The Hessian biased force field for silicon nitride ceramics: Predictions of thermodynamic and mechanical properties for α‐ and β‐Si3N4 (1992) (102)
CATALYTIC SYNTHESIS OF SINGLE-LAYER CARBON NANOTUBES WITH A WIDE RANGE OF DIAMETERS (1994) (102)
Non-conventional fluorescent biogenic and synthetic polymers without aromatic rings (2017) (102)
Novel family of chiral-based topological insulators: elemental tellurium under strain. (2013) (102)
Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility. (2015) (102)
Theoretical Chemistry Comes Alive: Full Partner with Experiment (1985) (101)
Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. (2009) (101)
The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions☆ (1969) (101)
Predictions of CCR1 Chemokine Receptor Structure and BX 471 Antagonist Binding Followed by Experimental Validation* (2006) (101)
Computational study of copper(II) complexation and hydrolysis in aqueous solutions using mixed cluster/continuum models. (2009) (100)
Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins with azidonorleucine in vivo (2009) (100)
M3B: A Coarse Grain Force Field for Molecular Simulations of Malto-Oligosaccharides and Their Water Mixtures (2004) (100)
Effects of Surface Roughness on the Electrochemical Reduction of CO2 over Cu (2020) (100)
Substrate assistance in the mechanism of family 18 chitinases: theoretical studies of potential intermediates and inhibitors. (1998) (99)
A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H2 Uptake at 298 K. (2012) (99)
Thermoelectrics (2021) (99)
Calculation of Mechanical, Thermodynamic and Transport Properties of Metallic Glass Formers (1998) (99)
General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide. (2014) (99)
Nylon 6 Crystal Structures, Folds, and Lamellae from Theory (2002) (99)
Fractal atomic-level percolation in metallic glasses (2015) (98)
The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands. (2007) (98)
The mechanism of the ene reaction of singlet oxygen with olefins (1980) (98)
Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics. (2011) (97)
The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism (2002) (97)
Carbon nanotubes with single-layer walls (1995) (97)
Molecular description of dioxygen bonding in hemoglobin. (1977) (97)
CH activation with an O-donor iridium-methoxo complex. (2005) (97)
The theoretical description of the (*) excited states of ethylene, (1969) (97)
Elucidating glycosaminoglycan–protein–protein interactions using carbohydrate microarray and computational approaches (2011) (97)
Interactions of poly(amidoamine) dendrimers with human serum albumin: binding constants and mechanisms. (2011) (96)
Ozone model for bonding of an O2 to heme in oxyhemoglobin. (1975) (96)
Position of K atoms in doped single-walled carbon nanotube crystals (1998) (95)
Reductive coupling of hydrogen-hydrogen, hydrogen-carbon, and carbon-carbon bonds from palladium complexes (1984) (95)
Selection rules for chemical reactions using the orbital phase continuity principle (1972) (95)
Flexible d basis sets for Sc through Cu (1981) (95)
Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters (2003) (94)
Relative unidirectional translation in an artificial molecular assembly fueled by light. (2013) (94)
Mechanism and kinetics for the initial steps of pyrolysis and combustion of 1,6-dicyclopropane-2,4-hexyne from ReaxFF reactive dynamics. (2011) (93)
Conformations of N-heterocyclic carbene ligands in ruthenium complexes relevant to olefin metathesis. (2009) (92)
Product protection, the key to developing high performance methane selective oxidation catalysts. (2009) (92)
Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations (2010) (92)
Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoOx (2006) (92)
Low-temperature STM images of methyl-terminated Si(111) surfaces. (2005) (92)
Early- versus late-transition-metal-oxo bonds: the electronic structure of oxovanadium(1+) and oxoruthenium(1+) (1988) (92)
The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells (1992) (91)
A Divide-and-Conquer/Cellular-Decomposition Framework for Million-to-Billion Atom Simulations of Chemical Reactions (2007) (91)
A push-button molecular switch. (2009) (91)
Protein dynamics in a family of laboratory evolved thermophilic enzymes. (2003) (91)
The Source of Helicity in Perfluorinated N-Alkanes (2003) (90)
Structural Modification of Single-Layer Carbon Nanotubes with an Electron Beam (1996) (90)
Tellurium: Fast Electrical and Atomic Transport along the Weak Interaction Direction. (2018) (90)
The role of kinetic energy in chemical binding (1972) (89)
Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field (2009) (89)
Acceleration of nucleophilic CH activation by strongly basic solvents. (2010) (89)
Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field. (2009) (89)
New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two‐electron integral corrections (1994) (89)
Mechanism of metathesis and epoxidation in chromium and molybdenum complexes containing methyl-oxo bonds (1980) (89)
Predicted 3-D structures for mouse I7 and rat I7 olfactory receptors and comparison of predicted odor recognition profiles with experiment. (2004) (89)
Theoretical assignments of the low-lying electronic states of carbon dioxide (1973) (88)
First principles calculations of the tautomers and pK(a) values of 8-oxoguanine: implications for mutagenicity and repair. (2002) (88)
Nature of Mo-Mo and Cr-Cr Multiple Bonds: A Challenge for the Local-Density Approximation (1982) (88)
Substrate Distortion to a Boat Conformation at Subsite −1 Is Critical in the Mechanism of Family 18 Chitinases (1998) (87)
ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems. (2008) (87)
Molecular dynamics for very large systems on massively parallel computers: The MPSim program (1997) (87)
Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane (2019) (87)
Protein simulations using techniques suitable for very large systems: The cell multipole method for nonbond interactions and the Newton‐Euler inverse mass operator method for internal coordinate dynamics (1994) (87)
Evidence for Tao States of Chernisorbed Oxygen on Ni(100) (1981) (87)
A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond (2017) (86)
Theoretical studies of oxidative addition and reductive elimination: hydrogen + diphosphineplatinum .fwdarw. dihydridodiphosphineplatinum (1984) (86)
Molecular simulation study of the c(4×2) superlattice structure of alkanethiol self-assembled monolayers on Au(111) (2002) (86)
Making sense of olfaction through predictions of the 3-D structure and function of olfactory receptors. (2004) (86)
Improved Quantum Theory of Many-Electron Systems. III. The GF Method (1968) (86)
Ni-dispersed fullerenes: Hydrogen storage and desorption properties (2006) (85)
Design of covalent organic frameworks for methane storage. (2011) (85)
Optimization and application of lithium parameters for the reactive force field, ReaxFF. (2005) (85)
Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface. (2018) (85)
Molecular dynamics simulation of amphiphilic bistable [2]rotaxane langmuir monolayers at the air/water interface. (2005) (85)
A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials (2018) (85)
Theoretical Studies of the Oxy Anionic Substituent Effect (1979) (85)
Configuration interaction studies of the excited states of water (1975) (85)
Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects. (2016) (85)
Structures and properties of Newton black films characterized using molecular dynamics simulations. (2006) (84)
Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications (2012) (84)
Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions (2010) (84)
Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry. (2009) (84)
Critical behavior in spallation failure of metals (2000) (84)
Density functional theory and Molecular Dynamics Studies on Energetics and Kinetics for Electro-Active Polymers: PVDF and P(VDF-TrFE) (2004) (84)
Stability and thermodynamics of the PtCl2 type catalyst for activating methane to methanol: A computational study (2002) (84)
Ex(2)Box: interdependent modes of binding in a two-nanometer-long synthetic receptor. (2013) (83)
Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics (2014) (83)
Hydration of copper(II): new insights from density functional theory and the COSMO solvation model. (2008) (83)
Nature of the excited states of He 2 (1975) (82)
Elucidation of the Dynamics for Hot-Spot Initiation at Nonuniform Interfaces of Highly Shocked Materials (2011) (82)
Ab initio calculations of the SrTiO3 (110) polar surface (2004) (81)
Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics (2013) (81)
Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation (2013) (81)
Oxygen atom transfer and oxidative water incorporation in cuboidal Mn3MO(n) complexes based on synthetic, isotopic labeling, and computational studies. (2013) (80)
The surface atomic oxyradical mechanism for Ag-catalyzed olefin epoxidation☆ (1988) (80)
Valence-bond concepts in transition metals: metal hydride diatomic cations (1990) (80)
ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia. (2008) (80)
Ab initio studies of the structures of peroxides and peroxy radicals (1982) (80)
The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation. (2012) (79)
Constant temperature constrained molecular dynamics: The Newton-Euler inverse mass operator method (1996) (79)
Correlation‐consistent configuration interaction: Accurate bond dissociation energies from simple wave functions (1988) (79)
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface (2011) (79)
Experimental and Ab Initio Ultrafast Carrier Dynamics in Plasmonic Nanoparticles. (2016) (79)
3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomistic simulations. 1. Chelsea soil humic acid. (2003) (79)
Unraveling the Wacker oxidation mechanisms. (2007) (78)
Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics. (2018) (78)
The "sextuple" bond of chromium dimer (1981) (78)
Peptide-nanowire hybrid materials for selective sensing of small molecules. (2008) (78)
Generalized orbital description of the reactions of small molecules (1971) (78)
Proton–hydride tautomerism in hydrogen evolution catalysis (2016) (78)
Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH_(n-m)(CH_3)_m with n = 1, 2, 3 and m ≤ n on Pt, Ir, Os, Pd, Rh, and Ru (2000) (77)
The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations. (2005) (77)
Criteria for formation of metallic glasses: The role of atomic size ratio (2003) (76)
An electrochemical color-switchable RGB dye: tristable [2]catenane. (2005) (76)
HierVLS hierarchical docking protocol for virtual ligand screening of large-molecule databases. (2004) (76)
Phase diagram of MgO from density-functional theory and molecular-dynamics simulations (1999) (76)
Solvent quality changes the structure of G8 PAMAM dendrimer, a disagreement with some experimental interpretations. (2006) (76)
Viscosities of liquid metal alloys from nonequilibrium molecular dynamics (2001) (76)
Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets. (2008) (76)
Excited electron dynamics modeling of warm dense matter. (2007) (76)
Energetics of Third-Row Transition Metal Methylidene Ions MCH2+ (M = La, Hf, Ta, W, Re, Os, Ir, Pt, Au) (1994) (75)
Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration (2018) (75)
Electronic properties of metal clusters (Ni13 to Ni87) and implications for chemisorption (1978) (75)
The 2s + 2s reactions at transition metals. 1. The reactions of deuterium with dichlorohydrotitanium(1+) ion (Cl2TiH+), titanium hydrogen dichloride (Cl2TiH), and scandium hydrogen dichloride (Cl2ScH) (1984) (74)
Chemisorption of Organics on Platinum. 2. Chemisorption of C2Hx and CHx on Pt(111) (1998) (74)
High H2 uptake in Li-, Na-, K-metalated covalent organic frameworks and metal organic frameworks at 298 K. (2012) (74)
Enhancing 2-iodoxybenzoic acid reactivity by exploiting a hypervalent twist. (2005) (74)
Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-lg reactive dynamics simulations (2012) (73)
Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications (2016) (73)
DFT Prediction of Oxygen Reduction Reaction on Palladium–Copper Alloy Surfaces (2014) (73)
Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations. (2019) (73)
The generalized resonating valence bond description of cyclobutadiene (1986) (72)
Efficiency of various lattices from hard ball to soft ball: theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulation. (2004) (72)
Development of interatomic ReaxFF potentials for Au-S-C-H systems. (2011) (72)
Pd-mediated activation of molecular oxygen in a nonpolar medium. (2005) (72)
Genetically encoded photo-cross-linkers map the binding site of an allosteric drug on a G protein-coupled receptor. (2012) (72)
The critical role of phosphate in vanadium phosphate oxide for the catalytic activation and functionalization of n-butane to maleic anhydride. (2013) (71)
Oxidative dehydrogenation of methanol to formaldehyde (1985) (71)
Radically enhanced molecular switches. (2012) (70)
Conformational analysis of olefin-carbene ruthenium metathesis catalysts (2009) (70)
Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations. (2012) (70)
Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics. (2009) (70)
Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics (2012) (69)
Mechanical properties of connected carbon nanorings via molecular dynamics simulation (2005) (69)
Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface (2017) (69)
Modeling the human PTC bitter-taste receptor interactions with bitter tastants (2006) (69)
The electronic states of Ni2 and Ni2 (1978) (69)
Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage. (2018) (69)
The Magnon Pairing Mechanism of Superconductivity in Cuprate Ceramics (1988) (69)
Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments (1978) (68)
Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box (1997) (68)
Generalized valence bond description of the low-lying states of nickel carbonyl (NiCO) (1976) (68)
Electronic Structures of Halogenated Porphyrins: Spectroscopic Properties of ZnTFPPX8 (TFPPX8 = Octa-.beta.-halotetrakis(pentafluorophenyl)porphyrin; X = Cl, Br) (1994) (68)
The Electrical Engineering Handbook Series (2004) (68)
Agostic interactions and dissociation in the first layer of water on Pt(111). (2004) (67)
Sugar, water and free volume networks in concentrated sucrose solutions (2003) (67)
Anti-Markovnikov Hydroarylation of Unactivated Olefins Catalyzed by a Bis-tropolonato Iridium(III) Organometallic Complex (2005) (67)
Using reduced catalysts for oxidation reactions: mechanistic studies of the "Periana-Catalytica" system for CH4 oxidation. (2013) (67)
A method for describing resonance between generalized valence bond wavefunctions (1981) (67)
Oxidation of silicon surfaces (1981) (67)
Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds (1988) (66)
Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State. (2018) (66)
Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions (1976) (66)
The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number. (2004) (66)
Theoretical and Experimental (Electron-Impact) Studies of the Low-Lying Rydberg States in O 2 (1973) (66)
Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters (2002) (66)
Experimental and theoretical investigation into the correlation between mass and ion mobility for choline and other ammonium cations in N2. (2008) (65)
Theoretical studies of transition-metal hydrides. 1. Bond energies for MH+ with M = Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn (1986) (65)
High H2 Storage of Hexagonal Metal−Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations (2008) (65)
Mechanism of the Stoddart-Heath bistable rotaxane molecular switch. (2004) (65)
Graphene field effect transistor without an energy gap (2013) (64)
A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases (2005) (64)
Conformation and proton configuration of pyrimidine deoxynucleoside oxidation damage products in water. (2000) (64)
Adsorption of Atomic H and O on the (111) Surface of Pt3Ni Alloys (2004) (64)
Branched Alkyl Alcohol Propoxylated Sulfate Surfactants for Improved Oil Recovery (2010) (64)
Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation (1978) (64)
The Reaction Mechanism and Capacity Degradation Model in Lithium Insertion Organic Cathodes, Li2C6O6, Using Combined Experimental and First Principle Studies. (2014) (64)
Dendritic chelating agents. 2. U(VI) binding to poly(amidoamine) and poly(propyleneimine) dendrimers in aqueous solutions. (2008) (64)
First-principles study of the switching mechanism of [2]catenane molecular electronic devices. (2005) (64)
Distance Dependent Hydrogen Bond Potentials for Nucleic Acid Base Pairs from ab Initio Quantum Mechanical Calculations (LMP2/cc-pVTZ) (1997) (64)
A computational model relating structure and reactivity in enantioselective oxidations of secondary alcohols by (-)-sparteine-Pd(II) complexes. (2004) (64)
Electronic Structure of IrO2: The Role of the Metal d Orbitals (2015) (63)
Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster (2007) (63)
Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen (2002) (63)
Generalized valence bond studies of metallic bonding: naked clusters and applications to bulk metals (1987) (63)
First principles calculations of the pKa values and tautomers of isoguanine and xanthine. (2003) (62)
Shear driven formation of nano-diamonds at sub-gigapascals and 300 K (2018) (62)
Theoretical study of transition-metal hydrides. 5. Hafnium to mercury (HfH+ through HgH+), barium and lanthanum (BaH+ and LaH+) (1990) (62)
Mechanism and Energetics for Complexation of 90Y with 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid (DOTA), a Model for Cancer Radioimmunotherapy (1999) (62)
Generalized valence bond wavefunctions for the low lying states of methylene (1972) (62)
3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbamide (PTC) and 6-n-Propylthiouracil (PROP) (2012) (62)
A detailed model for the decomposition of nitramines: RDX and HMX (2001) (61)
First-principles study of the role of interconversion between NO2, N2O4, cis-ONO-NO2, and trans-ONO-NO2 in chemical processes. (2012) (61)
Microscopic mechanism of water diffusion in glucose glasses. (2005) (61)
Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond. (2006) (61)
Development of a ReaxFF description for gold (2008) (61)
Group theoretical selection rules for electron-impact spectroscopy☆ (1971) (61)
Effectively Increased Efficiency for Electroreduction of Carbon Monoxide Using Supported Polycrystalline Copper Powder Electrocatalysts (2019) (60)
First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations (2013) (60)
Mechanism for Oxygen Reduction Reaction on Pt3Ni Alloy Fuel Cell Cathode (2012) (60)
Phase stability in nanoscale material systems: extension from bulk phase diagrams. (2015) (60)
The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics (2015) (60)
Ab Initio Calculations on the H2+D2=2HD Four‐Center Exchange Reaction. I. Elements of the Reaction Surface (1969) (59)
Zeolitic Imidazolate Frameworks as H2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation (2010) (59)
Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity (2014) (59)
Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature (2016) (59)
The topomer-sampling model of protein folding. (1999) (59)
The valence electronic excited states of trans-1,3-butadiene and trans, trans-1,3,5-hexatriene from generalized valence bond and configuration interact (1979) (59)
Wax inhibition by comb-like polymers: support of the incorporation-perturbation mechanism from molecular dynamics simulations. (2007) (59)
DFT Study of Oxygen Reduction Reaction on Os/Pt Core−Shell Catalysts Validated by Electrochemical Experiment (2015) (58)
Nanofiltration membranes based on polyvinylidene fluoride nanofibrous scaffolds and crosslinked polyethyleneimine networks (2012) (58)
The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations☆ (1969) (58)
Generalized valence bond description of simple alkanes, ethylene, and acetylene (1972) (58)
Strong configurational dependence of elastic properties for a binary model metallic glass (2006) (58)
Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations (2010) (57)
Methanation of CO over Ni catalyst: A theoretical study (1977) (57)
Density functional theory studies of the [2]rotaxane component of the Stoddart-heath molecular switch. (2004) (57)
THEORETICAL STUDIES OF THE LOW-LYING STATES OF VINYLIDENE (1977) (57)
The generalized resonating valence bond method: Barrier heights in the HF + D and HCl + D exchange reactions (1981) (57)
Toward electrochemically controllable tristable three-station [2]catenanes. (2007) (57)
G protein‐coupled odorant receptors: From sequence to structure (2015) (57)
Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies (2002) (57)
VALENCE-BOND CHARGE-TRANSFER SOLVATION MODEL FOR NONLINEAR OPTICAL PROPERTIES OF ORGANIC MOLECULES IN POLAR SOLVENTS (1994) (57)
Cooperative Salt Bridge Stabilization of Gas-Phase Zwitterions in Neutral Arginine Clusters (2002) (57)
The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development (2005) (57)
Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies. (2005) (57)
Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier. (2015) (57)
Electronic states of the nickel oxide molecule (1978) (56)
Bonding in transition-metal-methylene complexes. 2. (RuCH2)+, a complex exhibiting low-lying methylidene-like and carbene-like states. (1986) (56)
First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices : Application to hexanedithiolate devices (2006) (56)
Transition state energy decomposition study of acetate-assisted and internal electrophilic substitution C−H bond activation by (acac-O,O)_2Ir(X) complexes (X = CH_3COO, OH) (2008) (56)
Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene (1972) (56)
Folding of oligoviologens induced by radical-radical interactions. (2015) (56)
How broadly tuned olfactory receptors equally recognize their agonists. Human OR1G1 as a test case (2012) (56)
Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes. (2019) (56)
Pseudospectral generalized valence‐bond calculations: Application to methylene, ethylene, and silylene (1990) (56)
Fluorinated imidazoles as proton carriers for water-free fuel cell membranes. (2004) (56)
Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex (2006) (56)
Chemisorption of Organics on Platinum. 1. The Interstitial Electron Model (1998) (56)
Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes. (2006) (55)
In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane. (2015) (55)
Synthesis, structure, and reactivity of O-donor Ir(III) complexes: C-H activation studies with benzene. (2005) (55)
Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. (2005) (55)
Structures, Energetics, and Reaction Barriers for CH_x Bound to the Nickel (111) Surface (2009) (55)
Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion. (2014) (55)
New predictions for singlet-triplet gaps of substituted carbenes (1987) (55)
Theoretical evidence for bound electronic excited states of ozone (1973) (55)
Superstrength through Nanotwinning. (2016) (55)
Catalytic effects of heavy metals on the growth of carbon nanotubes and nanoparticles (1996) (54)
Bivalent spectator oxo bonds in metathesis and epoxidation alkenes (1980) (54)
New Foundation for the Use of Pseudopotentials in Metals (1968) (54)
Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations (2015) (54)
Use of Ab Initio G1 Effective Potentials for Calculations of Molecular Excited States (1972) (54)
Electron correlation, basis sets, and the methylene singlet–triplet gap (1987) (54)
Energetically demanding transport in a supramolecular assembly. (2014) (54)
Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure. (2010) (54)
Hessian‐biased force fields from combining theory and experiment (1989) (53)
Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity Control (1994) (53)
Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey. (2009) (53)
Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution. (2006) (53)
Molecular dynamics simulations of 1/2 a〈1 1 1〉 screw dislocation in Ta (2001) (53)
C-H activation in strongly acidic media. The co-catalytic effect of the reaction medium. (2009) (53)
Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells. (2010) (53)
Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates. (2018) (53)
Ab initio studies on the singlet–triplet splitting of methylene (CH2) (1977) (53)
Superlubricity mechanism of diamond-like carbon with glycerol. Coupling of experimental and simulation studies (2007) (53)
Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms (1968) (52)
Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists (2017) (52)
Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts (2008) (52)
Configuration interaction studies on low‐lying states of O2 (1975) (52)
Dielectric Properties of Poly(vinylidene fluoride) from Molecular Dynamics Simulations (1995) (52)
Reconstruction of the (110) surface of III–V semiconductor compounds☆ (1981) (52)
Generalized generalized gradient approximation: An improved density-functional theory for accurate orbital eigenvalues (1997) (52)
The electronic structure of pyrazine. Configuration interaction calculations using an extended basis (1976) (52)
Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations. (2007) (52)
Generalized valence bond studies of the electronic states of methylenenickel and methylnickel (1977) (51)
Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation. (2006) (51)
The peroxy radical model for the chemisorption of O2 onto silicon surfaces (1976) (51)
Gas-Phase Lubrication of ta-C by Glycerol and Hydrogen Peroxide. Experimental and Computer Modeling (2010) (51)
Electron-Transfer Boat-Vibration Mechanism for Superconductivity in Organic Molecules Based on BEDT-TTF (1995) (51)
Ligand Lone-Pair Influence on Hydrocarbon C-H Activation. A Computational Perspective (2010) (51)
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Fréchet polyaryl ethereal dendrimer and linear PTFE. (2005) (51)
Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters (1997) (51)
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers (2008) (51)
Development of a ReaxFF reactive force field for aqueous chloride and copper chloride. (2010) (51)
Charge-transfer process using the molecular-wave-function approach: The asymmetric charge transfer and excitation in Li + Na+ and Na + Li+ (1974) (51)
Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation. (2009) (51)
Thermal relaxation of lithium dendrites. (2015) (51)
Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies (1977) (51)
Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning (2018) (51)
Characterization of Nanoparticles and Colloids in Aquatic Systems 1. Small Angle Neutron Scattering Investigations of Suwannee River Fulvic Acid Aggregates in Aqueous Solutions (2005) (50)
Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study (2003) (50)
Anions dramatically enhance proton transfer through aqueous interfaces (2012) (50)
DNA-linker-induced surface assembly of ultra dense parallel single walled carbon nanotube arrays. (2012) (50)
Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor (2012) (50)
Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3 (2015) (50)
Theoretical studies of transition-metal hydrides. 2. Calcium monohydride(1+) through zinc monohydride(1+) (1987) (50)
Equilibrium 2H/1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers (2009) (50)
Mechanism of Ru(II)-catalyzed olefin insertion and C-H activation from quantum chemical studies. (2004) (50)
Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide. (2018) (50)
Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist. (2007) (50)
Functional selectivity of dopamine D1 receptor agonists in regulating the fate of internalized receptors (2007) (49)
Simulation and experiments on friction and wear of diamond: a material for MEMS and NEMS application (1999) (49)
Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field. (2008) (49)
Molecular modelling of dendrimers for nanoscale applications (2000) (49)
Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites. (2018) (49)
Computational insights on the challenges for polymerizing polar monomers. (2002) (49)
Oxygen induced promotion of electrochemical reduction of CO2 via co-electrolysis (2020) (49)
Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description. (2009) (49)
Test of the Binding Threshold Hypothesis for olfactory receptors: Explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912‐93 (2005) (49)
Molecular complexes of small alkanes with cobalt(1 (1993) (49)
A Mn Bipyrimidine Catalyst Predicted To Reduce CO2 at Lower Overpotential (2015) (49)
The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: application to the Mo(3)VO(x) catalyst. (2009) (49)
Theoretical studies of CO/Ni(100): Geometry, vibrational frequencies and ionization potentials for the on-top site (1982) (49)
Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II). (2006) (49)
Thermochemistry of silicic acid deprotonation: comparison of gas-phase and solvated DFT calculations to experiment (2001) (48)
Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study (2010) (48)
Catalytic non-redox carbon dioxide fixation in cyclic carbonates (2019) (48)
Chemisorption of H, Cl, Na, O, and S atoms on Ni(100) surfaces: A theoretical study using Ni20clusters (1981) (48)
Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping (2013) (48)
Alkali oxide diatomics: Explanation of the change in ground state symmetry from LiO(2Π) CsO(2Σ+) (1982) (48)
Theoretical studies of transition-metal hydrides. 3. SrH+ through CdH+ (1987) (48)
Generalized valence bond description of the low-lying states of formaldehyde (1975) (48)
Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the 2.PI. and 2.SIGMA. states (1984) (47)
Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist. (2006) (47)
Dynamic friction force in a carbon peapod oscillator (2006) (47)
Cyclometallated iridium and platinum complexes with noninnocent ligands. (2007) (47)
Thermodynamic properties of asphaltenes: a predictive approach based on computer assisted structure elucidation and atomistic simulations (2000) (47)
GVB–RP: A reliable MCSCF wave function for large systems (1999) (47)
Donor-acceptor oligorotaxanes made to order. (2011) (47)
Mechanism of O2 activation and methanol production by (di(2-pyridyl)methanesulfonate)Pt(II)Me(OH(n))((2-n)-) complex from theory with validation from experiment. (2014) (47)
Reconstruction and oxidation of the GaAs(110) surface (1979) (47)
Electronic structure of pyrazine. Valence bond model for lone pair interactions (1975) (46)
Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements. (2008) (46)
Interfacial reactions of ozone with surfactant protein B in a model lung surfactant system. (2010) (46)
Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics (2010) (46)
Ab initio study of intrinsic point defects in PbTe: an insight into phase stability (2015) (46)
Ab initio theoretical studies of the Rydberg states of formaldehyde (1977) (46)
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103). (2012) (45)
The chromium methylidene cation: CrCH2+ (1984) (45)
Ab Initio Quantum Mechanical Study of the Structures and Energies for the Pseudorotation of 5‘-Dehydroxy Analogues of 2‘-Deoxyribose and Ribose Sugars (1999) (45)
Annealing kinetics of electrodeposited lithium dendrites. (2015) (45)
Atomic simulations of kinetic friction and its velocity dependence at Al ∕ Al and α − Al 2 O 3 ∕ α − Al 2 O 3 interfaces (2005) (45)
Electronic Structure of LiH According to a Generalization of the Valence-Bond Method (1969) (45)
Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics (2019) (45)
Identification and characterization of an activating F229V substitution in the V2 vasopressin receptor in an infant with NSIAD. (2012) (45)
Theoretical studies of a hydrogen abstraction tool for nanotechnology (1991) (45)
Redox Control of the Binding Modes of an Organic Receptor. (2015) (45)
The nature of the bonding of Li+ to H2O and NH3; A3 initio studies (1976) (44)
Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe (2017) (44)
Density functional theory based neural network force fields from energy decompositions (2019) (44)
Facile functionalization of a metal carbon bond by O-atom transfer. (2006) (44)
Dendritic anion hosts: perchlorate uptake by G5-NH2 poly(propyleneimine) dendrimer in water and model electrolyte solutions. (2007) (44)
A theoretical study of the conversion of gas phase methanediol to formaldehyde (2003) (44)
The shape and Hamiltonian consistent (SHC) effective potentials (1981) (44)
Dichlorotitanacyclopropane. The Structure and Reactivity of a Metallacyclopropane (1985) (44)
Assessment of Handy−Cohen Optimized Exchange Density Functional (OPTX) (2004) (44)
Hydrogen storage in LiAlH4: predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics. (2004) (44)
Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents (2015) (44)
Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric (2006) (43)
Dynamic admittance of carbon nanotube-based molecular electronic devices and their equivalent electric circuit (2008) (43)
Thermochemistry of trans-diimide and 1,1-diazene. Ab initio studies (1980) (43)
Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules. (2008) (43)
Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. (2009) (43)
Ab initioeffective potentials for silicon (1977) (43)
Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices (2013) (43)
Hydrophobic segregation, phase transitions and the anomalous thermodynamics of water/methanol mixtures. (2012) (43)
Dearomatization reactions of N-heterocycles mediated by group 3 complexes. (2010) (43)
THEORETICAL DESCRIPTION OF THE STM IMAGES OF ALKANES AND SUBSTITUTED ALKANES ADSORBED ON GRAPHITE (1997) (43)
Methylrhenium trioxide revisited: mechanisms for nonredox oxygen insertion in an M-CH3 bond. (2007) (43)
The generalized valence bond description of O2 (1975) (42)
Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper (2019) (42)
Mechanical bonds and topological effects in radical dimer stabilization. (2014) (42)
Triplet states of the amide group. Trapped electron spectra of formamide and related molecules (1975) (42)
Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum (2002) (42)
Alkylation of phenol: a mechanistic view. (2006) (42)
Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals. (2014) (42)
Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion. (2007) (42)
Bonding in transition-metal methylene complexes. 3. Comparison of chromium and rubidium carbenes: prediction of stable LnM(CXY) systems (1986) (42)
Dilute iota- and kappa-Carrageenan solutions with high viscosities in high salinity brines (2011) (42)
Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers (2001) (42)
Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells : Classical molecular dynamics approach (2007) (42)
Methane partial oxidation in iron zeolites: theory versus experiment (2001) (42)
Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide. (2015) (42)
Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments (2001) (42)
The dynamics of highly excited electronic systems: applications of the electron force field. (2009) (42)
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. (2011) (41)
Singlet-triplet energy gaps in fluorine-substituted methylenes and silylenes (1990) (41)
Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering (2016) (41)
Liquid water is a dynamic polydisperse branched polymer (2019) (41)
Theoretical studies of nickel clusters and chemisorption of hydrogen (1979) (41)
Molecular dynamics simulations to compute the bulk response of amorphous PMMA (2001) (41)
Arginine, a key residue for the enhancing ability of an antifreeze protein of the beetle Dendroides canadensis. (2009) (41)
Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117 (2004) (40)
Ductile deformation mechanism in semiconductor α-Ag2S (2018) (40)
Studies of fullerenes and carbon nanotubes by an extended bond order potential (1999) (40)
The incorporation of quadratic convergence into open-shell self-consistent field equations (1970) (40)
A multiscale approach for modeling crystalline solids (2001) (40)
Mechanistic study of the oxidation of a methyl platinum(II) complex with O(2) in water: Pt(II)Me-to-Pt(IV)Me and Pt(II)Me-to-Pt(IV)Me(2) reactivity. (2014) (40)
Kinetic steps for α‐helix formation (1998) (40)
Theoretical studies of the reconstruction of the (110) surface of III–V and II–VI semiconductor compounds (1980) (40)
Modeling High Rate Impact Sensitivity of Perfect RDX and HMX Crystals by ReaxFF Reactive Dynamics (2010) (40)
Bihelix: Towards de novo structure prediction of an ensemble of G‐protein coupled receptor conformations (2012) (40)
Handbook of Nanoscience, Engineering, and Technology, Second Edition (2007) (40)
Reactions of group III biheterocyclic complexes. (2009) (40)
Theoretical studies of transition-metal methyl ions, MCH3+ (M=Sc, Cr, Mn, Zn, Y, Mo, Tc, Pd, Cd) (1987) (40)
Molecular basis for dramatic changes in cannabinoid CB1 G protein‐coupled receptor activation upon single and double point mutations (2013) (39)
Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility. (2014) (39)
Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability. (2009) (39)
Mechanism and Energetics for Dehydrogenation of Methane by Gaseous Iridium Ions (1994) (39)
Nanotwinned Boron Suboxide (B6O): New Ground State of B6O. (2016) (39)
The low-lying excited states of water, methanol, and dimethyl ether☆ (1976) (39)
Theoretical investigations of the trimethylene biradical (1972) (39)
A Study of Branched Alcohol Propoxylate Sulfate Surfactants for Improved Oil Recovery (2005) (39)
Functionally rigid and degenerate molecular shuttles. (2009) (39)
Structure-Based Prediction of Subtype Selectivity of Histamine H3 Receptor Selective Antagonists in Clinical Trials (2011) (39)
Core polarization and hyperfine structure of the B, C, N, O, and F atoms (1969) (39)
Molecular Russian dolls (2018) (39)
Mechanisms of Base Selection by Human Single-stranded Selective Monofunctional Uracil-DNA Glycosylase* (2009) (39)
Theoretical studies of electron transfer in metal dimers: XY+→X+Y, where X, Y=Be, Mg, Ca, Zn, Cd (1987) (38)
Pseudospectral contracted configuration interaction from a generalized valence bond reference (1994) (38)
Generalized valence bond description of the low-lying states of diazomethane (1975) (38)
Accurate Ab Initio Quantum Mechanics Simulations of Bi2Se3 and Bi2Te3 Topological Insulator Surfaces. (2015) (38)
A direct test of the validity of the use of pseudopotentials in molecules (1968) (38)
Copolymerization studies of vinyl chloride and vinyl acetate with ethylene using a transition-metal catalyst. (2002) (38)
Chemisorption of atomic oxygen on Pt(1 1 1) and Pt/Ni(1 1 1) surfaces (2004) (38)
Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure (2015) (38)
Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells (2020) (38)
Improved H2 Storage in Zeolitic Imidazolate Frameworks Using Li+, Na+, and K+ Dopants, with an Emphasis on Delivery H2 Uptake (2011) (38)
The low lying states of ammonia; generalized valence bond and configuration interaction studies☆ (1977) (38)
Methane Activation by Transition-Metal Oxides, MOx (M = Cr, Mo, W; x = 1, 2, 3) (2002) (38)
Addition of H2O and O2 to acetone and dimethylsulfoxide ligated uranyl(V) dioxocations. (2009) (38)
Ab initio theoretical results on the stability of cyclic ozone (1977) (38)
3-Dimensional structures of G protein-coupled receptors and binding sites of agonists and antagonists. (2007) (38)
Experimental and theoretical studies of Nin(C2H4)m. Synthesis, vibrational and electronic spectra, and generalized valence bond-configuration interaction studies. The metal atom chemistry and a localized bonding model for ethylene chemisorbed on bulk nickel (1978) (38)
Probing the C–O Bond-Formation Step in Metalloporphyrin-Catalyzed C–H Oxygenation Reactions (2017) (38)
Heterogeneous Inhibition of Homogeneous Reactions: Karstedt Catalyzed Hydrosilylation (2002) (38)
Time resolved studies of interfacial reactions of ozone with pulmonary phospholipid surfactants using field induced droplet ionization mass spectrometry. (2010) (37)
Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family. (2010) (37)
5-Formyluracil-induced perturbations of DNA function. (2004) (37)
The Predicted 3D Structures of the Human M1 Muscarinic Acetylcholine Receptor with Agonist or Antagonist Bound (2006) (37)
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids. (2017) (37)
Parametrization of a reactive force field for aluminum hydride. (2009) (37)
Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles. (2017) (37)
Interaction of e. coli outer‐membrane protein A with sugars on the receptors of the brain microvascular endothelial cells (2002) (37)
Heterolytic CH Activation with a Cyclometalated Platinum(II) 6-Phenyl-4,4'-di-tert-butyl-2,2-Bipyridine Complex (2006) (37)
Multiscale modeling and simulation methods with applications to dendritic polymers (2001) (37)
Large‐scale, long‐term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments (2011) (37)
Mechanism for activation of molecular oxygen by cis- and trans-(pyridine)2Pd(OAc)H: Pd(0) versus direct insertion. (2009) (37)
The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods (2011) (37)
Equilibrium ^2H/^1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations (2009) (36)
Theoretical studies of the ground and excited states of a model of the active site in oxidized and reduced rubredoxin (1978) (36)
First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals (2010) (36)
Theoretical studies of the bonding of sulfur to models of the (100) surface of nickel (1978) (36)
Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations (2015) (36)
Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes (1990) (36)
ENERGETICS AND MECHANISMS FOR REACTIONS INVOLVING NITROSAMIDE, HYDROXYDIAZENES, AND DIIMIDE N-OXIDES (1982) (36)
Ligand-field excited states of metal hexacarbonyls. (2005) (36)
Study of surfaces and interfaces using quantum chemistry techniques (1979) (36)
How the toughness in metallic glasses depends on topological and chemical heterogeneity (2016) (36)
Branched polymeric media: boron-chelating resins from hyperbranched polyethylenimine. (2012) (36)
The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists. (2008) (36)
Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life (2015) (35)
Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides. (2017) (35)
The Hessian biased singular value decomposition method for optimization and analysis of force fields (1996) (35)
Theoretical studies of CH3, CH+3 and CH−3 using correlated wavefunctions☆ (1977) (35)
Generalized valence bond wave functions in quantum Monte Carlo. (2010) (35)
Oligorotaxane Radicals under Orders (2016) (35)
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations (2008) (35)
Two-electron three-centered bond in side-on (eta2) uranyl(V) superoxo complexes. (2008) (35)
Hydrovinylation of Olefins Catalyzed by an Iridium Complex via CH Activation (2005) (35)
The orbital description of the potential energy curves and properties of the lower excited states of the BH molecule (1974) (35)
Molecular dynamics simulation study on a monolayer of half [2]rotaxane self-assembled on Au(111). (2005) (35)
Origin of static friction and its relationship to adhesion at the atomic scale (2007) (35)
Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor (2014) (35)
Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: a multiscale computational study. (2005) (35)
Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite (2001) (35)
A theoretical study of collision induced desorption spectroscopy from Si(111) surfaces (1986) (35)
Deformation and spallation of shocked Cu bicrystals with Σ3 coherent and symmetric incoherent twin boundaries (2012) (35)
Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions (1968) (35)
Exchange kinetic energy, contragradience, and chemical binding (1970) (35)
Solvation effects on the band edge positions of photocatalysts from first principles. (2015) (35)
Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump (1998) (35)
Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane (2010) (35)
Compressed Intermetallic PdCu for Enhanced Electrocatalysis (2020) (35)
Effect of cyclic chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations (2003) (35)
Functionalization of rhenium aryl bonds by O-atom transfer (2011) (34)
A ReaxFF Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysis (2013) (34)
Diffusion and dissociation of neutral divacancies in crystalline silicon (2002) (34)
Chelators for radioimmunotherapy: I. NMR and ab initio calculation studies on 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr). (2001) (34)
Chemistry in the Center for Catalytic Hydrocarbon Functionalization: An Energy Frontier Research Center (2011) (34)
Heterolytic Benzene C−H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen−Deuterium Exchange, and Density Functional Study (2009) (34)
Virtual screening for binding of phenylalanine analogues to phenylalanyl-tRNA synthetase. (2002) (34)
A Study of Wetting Behavior and Surfactant EOR in Carbonates With Model Compounds (2006) (34)
Reactivity of a series of isostructural cobalt pincer complexes with CO2, CO, and H(+). (2014) (34)
A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory (2009) (34)
Application of the COSMO−SAC−BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances (2006) (34)
The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells. (2012) (34)
The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide (2014) (34)
Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111) (2010) (34)
Application of transition state theory to desorption from solid surfaces: Ammonia on Ni(111) (1983) (34)
STRUCTFAST: Protein sequence remote homology detection and alignment using novel dynamic programming and profile–profile scoring (2006) (33)
Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field (2013) (33)
Analysis of the Influence of Alkyl Polyglycoside Surfactant and Cosolvent Structure on Interfacial Tension in Aqueous Formulations versus n-Octane (2010) (33)
Superstrengthening Bi_{2}Te_{3} through Nanotwinning. (2017) (33)
Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations (2007) (33)
New Ground-State Crystal Structure of Elemental Boron. (2016) (33)
Influence of Elastic Deformation on Single-Wall Carbon Nanotube Atomic Force Microscopy Probe Resolution (2004) (33)
Chemisorption of Al and Ga on the GaAs (110) surface (1980) (33)
ELECTRONIC STATES OF TRIMETHYLENEMETHANE (1977) (33)
The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations☆ (1980) (33)
Structures and Energetics Study of Tetrathiafulvalene-Based Donors of Organic Superconductors (1997) (33)
Alkyl Polyglycoside-Sorbitan Ester Formulations for Improved Oil Recovery (2010) (33)
Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption. (2005) (32)
Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading (2011) (32)
Locating Si atoms in Si-doped boron carbide: A route to understand amorphization mitigation mechanism (2018) (32)
Superprotonic phase transition of CsHS O4 : A molecular dynamics simulation study (2005) (32)
Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices. (2009) (32)
Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H(7)(+) in solution. (2003) (32)
Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant. (2014) (32)
Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach (2012) (32)
Titanocyclobutane: structural considerations (1982) (32)
Mott insulator model of the Si(111)–(2×1) surface (1982) (32)
Holey Graphene as a Weed Barrier for Molecules. (2015) (32)
Modeling the sorption dynamics of NaH using a reactive force field. (2008) (32)
Gas phase and surface kinetic processes in polycrystalline silicon hot-wire chemical vapor deposition (2001) (32)
Theoretical studies of the dissociative adsorption of H2 on Ni(001) using ab initio parameterized LEPS calculations (1980) (32)
Computationally‐predicted CB1 cannabinoid receptor mutants show distinct patterns of salt‐bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding (2013) (32)
First principles force field for metallic tantalum (2002) (32)
ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. (2014) (32)
Use of G-Protein-Coupled and -Uncoupled CCR5 Receptors by CCR5 Inhibitor-Resistant and -Sensitive Human Immunodeficiency Virus Type 1 Variants (2013) (31)
Thermochemistry of silaethylene and methylsilylene from experiment and theory (1988) (31)
The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide (1997) (31)
A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells. (2016) (31)
SATURATION OF THE SECOND HYPERPOLARIZABILITY FOR POLYACETYLENES (1996) (31)
Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu-Zr-Al. (2012) (31)
STRUCTURES, VIBRATIONS, AND FORCE FIELDS OF DITHIOPHOSPHATE WEAR INHIBITORS FROM AB INITIO QUANTUM CHEMISTRY (1996) (31)
The MPSim‐Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals (2005) (31)
Design of a nanomechanical fluid control valve based on functionalized silicon cantilevers: coupling molecular mechanics with classical engineering design (2004) (31)
Stabilization of α-Helices by Dipole−Dipole Interactions within α-Helices (2000) (31)
Ductility and work hardening in nano-sized metallic glasses (2015) (31)
Mechanism of efficient anti-Markovnikov olefin hydroarylation catalyzed by homogeneous Ir(III) complexes (2011) (31)
The continuous configurational Boltzmann biased direct Monte Carlo method for free energy properties of polymer chains (1997) (31)
Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials. (2013) (31)
Charge density waves, spin density waves, and Peierls distortions in one‐dimensional metals. I. Hartree–Fock studies of Cu, Ag, Au, Li, and Na (1988) (31)
Correlation Analysis of Chemical Bonds (1998) (31)
EXPERIMENTAL AND THEORETICAL STUDIES OF CO(CH4)X+ WITH X=1-4 (1995) (31)
Density Functional Theory Study of Pt3M Alloy Surface Segregation with Adsorbed O/OH and Pt3Os as Catalysts for Oxygen Reduction Reaction (2014) (30)
Liquefaction of H2 molecules upon exterior surfaces of carbon nanotube bundles (2005) (30)
Intramolecular hydrogen bonding in disubstituted ethanes. A comparison of NH...O- and OH...O- Hydrogen bonding through conformational analysis of 4-amino-4-oxobutanoate (succinamate) and monohydrogen 1,4-butanoate (monohydrogen succinate) anions. (2005) (30)
Local structure of interstitial Zn in β‐Zn4Sb3 (2007) (30)
QM(DFT) and MD studies on formation mechanisms of C 60 fullerenes (2000) (30)
Exploring the molecular mechanism for color distinction in humans. (2006) (30)
SuperBiHelix method for predicting the pleiotropic ensemble of G-protein–coupled receptor conformations (2013) (30)
Atomistic simulations of kinks in 1/2a screw dislocations in bcc tantalum (2003) (30)
Effects of Molecular Geometry on the STM Image Contrast of Methyl- and Bromo-Substituted Alkanes and Alkanols on Graphite (1999) (30)
Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field (2008) (30)
Computing Approximate Eigenpairs of Symmetric Block Tridiagonal Matrices (2003) (29)
Experimental and Quantum Mechanics Investigations of Early Reactions of Monomethylhydrazine with Mixtures of NO2 and N2O4 (2013) (29)
Predicted structures of agonist and antagonist bound complexes of adenosine A3 receptor (2011) (29)
Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells. (2017) (29)
Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells (2010) (29)
The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics (2002) (29)
Predicted Optimal Bifunctional Electrocatalysts for Both HER and OER Using Chalcogenide Heterostructures Based on Machine Learning Analysis of In Silico Quantum Mechanics Based High Throughput Screening. (2020) (29)
De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology (1995) (29)
Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material (2015) (29)
First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual-space density functional theory (1995) (28)
Partitioning of poly(amidoamine) dendrimers between n-octanol and water. (2009) (28)
Interaction of acetylene and ethylene with nickel atom (1978) (28)
Peroxone chemistry: Formation of H2O3 and ring-(HO2)(HO3) from O3/H2O2 (2002) (28)
Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst. (2017) (28)
Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating 1 to 3 Metals, with Application to CO2 Reduction Electrocatalysis for the 2 Metal Case. (2020) (28)
Interfacial thermodynamics of water and six other liquid solvents. (2014) (28)
Regulating Top‐Surface Multilayer/Single‐Crystal Graphene Growth by “Gettering” Carbon Diffusion at Backside of the Copper Foil (2017) (28)
Tropospheric aerosol as a reactive intermediate. (2013) (28)
Inner-sphere electron-transfer single iodide mechanism for dye regeneration in dye-sensitized solar cells. (2013) (28)
Mechanical-Bond-Protected, Air-Stable Radicals. (2017) (28)
Shock response of a model structured nanofoam of Cu (2013) (28)
Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heath molecular switch: density functional theory study with continuum-solvation model. (2006) (27)
The C=C Double Bond of Tetrafluoroethylene (1988) (27)
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry (2011) (27)
Geometrical Characteristics from Experiment and Theory of Isostructural Complexes Involving Palladium– and Platinum–Methyl Bonds (1986) (27)
Electronic states of silicon vacancy. I. Covalent states (1978) (27)
Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane. (2017) (27)
Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations (2012) (27)
Computational Materials Chemistry at the Nanoscale (1999) (27)
Ab Initio and Semiempirical Electronic Structural Studies on Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) (1994) (27)
Dissociation energetics of SiF systems of relevance to etching reactions (1987) (27)
Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds (2017) (27)
Optimal spline cutoffs for Coulomb and van der Waals interactions (1992) (26)
Nanopores of carbon nanotubes as practical hydrogen storage media (2005) (26)
High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations (2011) (26)
Generalized valence bond description of allyl radical (1975) (26)
Transport of hot carriers in plasmonic nanostructures (2017) (26)
Solid-state characterization and photoinduced intramolecular electron transfer in a nanoconfined octacationic homo[2]catenane. (2014) (26)
The quantum mechanics-based polarizable force field for water simulations. (2018) (26)
Breaking the icosahedra in boron carbide (2016) (26)
ReaxFF Monte Carlo reactive dynamics. Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst (2010) (26)
Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide (2015) (26)
Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: a quantum mechanical study. (2006) (26)
DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface (2012) (26)
Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors (2007) (26)
Scanning tunneling microscopy of ethylated Si(111) surfaces prepared by a chlorination/alkylation process. (2006) (26)
Multi-paradigm modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field (2006) (26)
Molecular dynamics modeling of stishovite (2002) (26)
Fast Ewald sums for general van der Waals potentials (1997) (26)
Photoinitiated hydrogen-atom reactions in carbon dioxide-hydrogen bromide complexes (1991) (26)
Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state. (2008) (26)
Conformations and barriers of haloethyl radicals (CH2XCH2, X = F, Cl, Br, I): Ab initio studies (1999) (26)
Dipole moments and electric field gradients for correlated wavefunctions of NO: The X 2Π, A 2Σ+, and D 2Σ+ states (1975) (26)
Selectivity for HCO2– over H2 in the Electrochemical Catalytic Reduction of CO2 by (POCOP)IrH2 (2016) (26)
Magnetic hyperfine structure of lithium (1967) (25)
QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis. (2018) (25)
Size-Matched Radical Multivalency. (2017) (25)
Superconducting properties of copper oxide high-temperature superconductors. (1989) (25)
First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition (2018) (25)
New type of wave function for Li, Be+, and B++ (1968) (25)
Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation (2004) (25)
Charge density waves, spin density waves, and Peierls distortions in one-dimensional metals. 2. Generalized valence bond studies of copper, silver, gold, lithium and sodium (1988) (25)
Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors (2011) (25)
Sliding-Ring Catenanes. (2016) (25)
Nanotwins soften boron-rich boron carbide (B13C2) (2017) (25)
Prediction of the 3D Structure of FMRF‐amide Neuropeptides Bound to the Mouse MrgC11 GPCR and Experimental Validation (2007) (25)
Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-l-tyrosine (2002) (25)
Nonthermally Accessible Phase for CO on the Si(100) Surface (1997) (25)
Quantum mechanics calculations of the thermodynamically controlled coverage and structure of alkyl monolayers on Si(111) surfaces. (2006) (25)
Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure. (2011) (24)
Prediction of the Three‐Dimensional Structure for the Rat Urotensin II Receptor, and Comparison of the Antagonist Binding Sites and Binding Selectivity between Human and Rat Receptors from Atomistic Simulations (2010) (24)
Nonadiabatic study of dynamic electronic effects during brittle fracture of silicon. (2012) (24)
Structure prediction of G protein-coupled receptors and their ensemble of functionally important conformations. (2012) (24)
Can the Monomer of the Leucine Zipper Proteins Recognize the Dimer Binding Site without Dimerization (1996) (24)
p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb3 Due to the Breakage of Sb4-Rings (2016) (24)
Expanding the Capabilities of the JPL Electronic Nose for an International Space Station Technology Demonstration (2006) (24)
The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution. (2018) (24)
Mechanisms of Auger-induced chemistry derived from wave packet dynamics (2009) (24)
Generalized valence bond description of the valence states of formamide (1975) (24)
Nanocomposites of tantalum-based pyrochlore and indium hydroxide showing high and stable photocatalytic activities for overall water splitting and carbon dioxide reduction. (2014) (24)
Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor (2020) (24)
Multilayer Two-Dimensional Water Structure Confined in MoS2 (2017) (24)
Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates (2012) (24)
Ab Initio Calculations on the H2 + D2 → 2HD Four‐Center Exchange Reaction. II. Orbitals, Contragradience, and the Reaction Surface (1972) (24)
An unusual hydrogen migration/C-H activation reaction with group 3 metals. (2011) (24)
Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu-Bi Nanoalloys. (2020) (24)
Conformational Equilibria of β-Alanine and Related Compounds as Studied by NMR Spectroscopy (1998) (24)
Scanning tunneling microscopy of DNA: Atom‐resolved imaging, general observations and possible contrast mechanism (1991) (24)
Improved Processes to Remove Naphthenic Acids (2004) (24)
The excited electronic states of all-trans-1,3,5-hexatriene (1979) (24)
Alkyl Polyglycoside Surfactants for Improved Oil Recovery (2004) (24)
The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges (2017) (24)
The theoretical description of an asymmetric, nonresonant charge transfer process; Li + Na+ ⇌ Li+ + Na the two-state approximation (1972) (24)
Influence of the carbon nanotube probe tilt angle on the effective probe stiffness and image quality in tapping-mode atomic force microscopy. (2005) (23)
Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: synthesis, neuronal cell culture investigations, and CDK5 docking studies. (2011) (23)
Modeling Fischer-Tropsch chemistry: the thermochemistry and insertion kinetics of ClRuH(CH2) (1988) (23)
Classical stochastic diffusion theory for desorption from solid surfaces (1983) (23)
The valence-bond charge-transfer-exciton model for predicting nonlinear optical properties (hyperpolarizabilities and saturation length) of polymeric materials (1994) (23)
The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface (2018) (23)
Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth (2017) (23)
The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist (2020) (23)
The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium-Metal Anode Surface. (2021) (23)
Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory (2001) (23)
DFT Virtual Screening Identifies Rhodium−Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation (2014) (23)
Mechanisms of single-walled carbon nanotube probe-sample multistability in tapping mode AFM imaging. (2005) (23)
THEORETICAL STUDIES ON NONRESONANT CHARGE-TRANSFER PROCESSES USING A MULTISTATE MOLECULAR WAVE-FUNCTION APPROACH: Li + Na$sup +$ reversible Li$sup +$ + Na. (1972) (23)
A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions (1994) (23)
Aminomethanol water elimination: theoretical examination. (2005) (23)
On the origin of energy barriers in the excited states of He2 (1972) (23)
Stabilizing the Boat Conformation of Cyclohexane Rings (1995) (23)
Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics. (2016) (23)
Bifunctional anchors connecting carbon nanotubes to metal electrodes for improved nanoelectronics. (2007) (23)
Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane (2020) (23)
Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC (2013) (23)
Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials (2003) (23)
Long-range C-H bond activation by Rh(III)-carboxylates. (2014) (23)
Rhodium bis(quinolinyl)benzene complexes for methane activation and functionalization. (2015) (23)
Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3 (2016) (23)
Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers (2010) (23)
The Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from Ab Initio Molecular Dynamics Simulations. (2019) (23)
The MS-Q Force Field for Clay Minerals: Application to Oil Production (2001) (23)
Chromophore-in-Protein Modeling of the Structures and Resonance Raman Spectra for Type 1 Copper Proteins (1998) (22)
Rates of desorption from solid surfaces: coverage dependence (1984) (22)
Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning (2019) (22)
Negative Differential Resistance of Oligo(Phenylene Ethynylene) Self-Assembled Monolayer Systems: The Electric-Field-Induced Conformational Change Mechanism (2011) (22)
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite. (2010) (22)
The effect of different environments on Nafion degradation: Quantum mechanics study (2013) (22)
Contributions of the thymine methyl group to the specific recognition of poly- and mononucleotides: an analysis of the relative free energies of solvation of thymine and uracil. (1994) (22)
Double Exchange Induced in situ Conductivity in Nickel Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution. (2021) (22)
Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni (2001) (22)
Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations (2015) (22)
Catalytic Mechanism and Efficiency of Methane Oxidation by Hg(II) in Sulfuric Acid and Comparison to Radical Initiated Conditions (2016) (22)
Acid-catalyzed nucleophilic aromatic substitution: experimental and theoretical exploration of a multistep mechanism. (2008) (22)
Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance. (2014) (21)
Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells. (2014) (21)
Branched polymeric media: perchlorate-selective resins from hyperbranched polyethyleneimine. (2012) (21)
Spin‐Generalized SCF Wavefunctions for H2O, OH, and O (1970) (21)
Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a "Capping Arene" Ligand: Access to Aerobic Catalysis. (2018) (21)
Theoretical studies of silicon-containing molecules (1988) (21)
Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory (1980) (21)
Understanding three hydration-dependent transitions of zwitterionic carboxybetaine hydrogel by molecular dynamics simulations. (2011) (21)
The Computational Materials Design Facility (CMDF): A powerful framework for multi-paradigm multi-scale simulations (2005) (21)
Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface (2014) (21)
Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness (2018) (21)
Effects of pressure on the structure of metmyoglobin: Molecular dynamics predictions for pressure unfolding through a molten globule intermediate (1998) (21)
The theoretical determination of the B 1Πu potential energy curve for Li2 (1977) (21)
The generalized valence bond description of the low-lying states of ketene (1976) (21)
Theoretical studies of transition-metal hydrides. 4. Comparison of the transition-metal dihydride ions: chromium dihydride(1+) and molybdenum dihydride(1+) (1987) (21)
NEW CONCEPTS OF BONDING IN NONPERIODIC METALLIC SYSTEMS (1985) (21)
Electronic states of aminonitrene (1,1-diazine). A study of the endwise bonding of dinitrogen (1977) (21)
Development of the Third Generation JPL Electronic Nose for International Space Station Technology Demonstration (2007) (21)
Vinylmethylene: theoretical investigations (1977) (20)
Metallacyclobutadiene versus metallatetrahedrane structures for Cl3MoC3H3 complexes (1988) (20)
The lower electronic states of MoN (1983) (20)
Hypervelocity impact effect of molecules from Enceladus' plume and Titan's upper atmosphere on NASA's Cassini spectrometer from reactive dynamics simulation. (2012) (20)
An Inexpensive, Widely Available Material for 4 wt % Reversible Hydrogen Storage Near Room Temperature (2011) (20)
Photochemically deposited Ir-doped NiCo oxyhydroxide nanosheets provide highly efficient and stable electrocatalysts for the oxygen evolution reaction (2020) (20)
Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β-HMX to δ-HMX (2019) (20)
CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone. (2019) (20)
PROTEIN FOLD DETERMINATION FROM SPARSE DISTANCE RESTRAINTS : THE RESTRAINED GENERIC PROTEIN DIRECT MONTE CARLO METHOD (1999) (20)
Chlorination-methylation of the hydrogen-terminated silicon(111) surface can induce a stacking fault in the presence of etch pits. (2006) (20)
Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide. (2018) (20)
Predicting solid-state heats of formation of newly synthesized polynitrogen materials by using quantum mechanical calculations. (2008) (20)
Magnetic hyperfine structure and core polarization in the excited states of lithium (1968) (20)
Neighboring Component Effect in a Tri-stable [2]Rotaxane. (2018) (19)
CO2 reduction on pure Cu produces only H2 after subsurface O is depleted: Theory and experiment (2021) (19)
Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection (2018) (19)
Efficient algorithm for “on‐the‐fly” error analysis of local or distributed serially correlated data (2007) (19)
Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors (2000) (19)
Building proteins from Cα coordinates using the dihedral probability grid Monte Carlo method (1995) (19)
Shock-induced consolidation and spallation of Cu nanopowders (2012) (19)
RULE-BASED TRIAL WAVE FUNCTIONS FOR GENERALIZED VALENCE BOND THEORY (1994) (19)
Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations. (2013) (19)
The ground and excited states of trimethylenemethane (1976) (19)
Origin of the Pseudogap in High-Temperature Cuprate Superconductors (2011) (19)
Ligand field strengths of carbon monoxide and cyanide in octahedral coordination (2005) (19)
Role of specific cations and water entropy on the stability of branched DNA motif structures. (2012) (19)
First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+U and Hybrid Functional Method (2015) (19)
MSX FORCE FIELD AND VIBRATIONAL FREQUENCIES FOR BEDT-TTF (NEUTRAL AND CATION) (1997) (19)
A virtual test facility for simulating the dynamic response of materials (2000) (19)
Structures, Mechanisms, and Kinetics of Ammoxidation and Selective Oxidation of Propane Over the M2 Phase of MoVNbTeO Catalysts (2011) (19)
Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface. (2006) (19)
CONDUCTION PROPERTIES OF THE ORGANIC SUPERCONDUCTOR KAPPA -(BEDT-TTF)2CU(NCS)2 BASED ON HUBBARD-UNRESTRICTED-HARTREE-FOCK BAND CALCULATIONS (1997) (19)
Fluorination of diamond C 4F 9I and CF 3I photochemistry on diamond (100) (1997) (19)
Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts (2022) (19)
Electron-catalysed molecular recognition (2022) (19)
Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production (2022) (19)
Nanoimmiscibility: Selective absorption of liquid methanol-water mixtures in carbon nanotubes. (2010) (18)
Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins. (2011) (18)
The effect of symmetry restrictions upon the hyperfine properties (1971) (18)
Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties. (2015) (18)
Orbital Description and Properties of the BH Molecule (1972) (18)
Design superiority of palindromic DNA sites for site-specific recognition of proteins: tests using protein stitchery. (1993) (18)
Thermal decomposition of energetic materials by ReaxFF reactive molecular dynamics (2005) (18)
First principles study of the ignition mechanism for hypergolic bipropellants: N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA) with nitric acid. (2011) (18)
Reconstruction of the (110) surfaces for III-V semiconductors: five systems involving in or Sb (1984) (18)
Fracture toughness of thermoelectric materials (2021) (18)
Ab-initio studies of pressure induced phase transitions in BaO (2001) (18)
Time dependent behavior of a localized electron at a heterojunction boundary of graphene (2010) (18)
Formation of two glass phases in binary Cu-Ag liquid (2020) (18)
TUNNELING MECHANISM IMPLICATIONS FROM AN STM STUDY OF H3C(CH2)15HC=C=CH(CH2)15CH3 ON GRAPHITE AND C14H29OH ON MOS2 (1999) (18)
Understanding β-Hydride Eliminations from Heteroatom Functional Groups (2011) (18)
The neutral vacancy in silicon and diamond: Generalized valence bond studies (1977) (18)
Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp3)-C(sp3) Cross-Coupling. (2020) (18)
Arene C–H activation using Rh( i ) catalysts supported by bidentate nitrogen chelates (2015) (18)
Prediction of the crystal packing of di‐tetrazine‐tetroxide (DTTO) energetic material (2016) (18)
The Mechanism of Alkane Selective Oxidation by the M1 Phase of Mo–V–Nb–Te Mixed Metal Oxides: Suggestions for Improved Catalysts (2016) (18)
Large electrostrictive strain at gigahertz frequencies in a polymer nanoactuator: Computational device design (2005) (18)
Polyoxymethylene: The Hessian biased force field for molecular dynamics simulations (1993) (17)
Electronic structures of Group 9 metallocorroles with axial ammines. (2011) (17)
Comment on “Mechanism and Kinetics of the Wacker Process: A Quantum Mechanical Approach” (2009) (17)
Reactive dynamics study of hypergolic bipropellants: monomethylhydrazine and dinitrogen tetroxide. (2012) (17)
Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling (1995) (17)
Phase transitions in polymethylene single chains from Monte Carlo simulated annealing (1988) (17)
Optimized two-electron-integral transformation procedures for vector-concurrent computer architectures (1988) (17)
Stoddart−Heath [2]Rotaxane Molecular Switch Made Simple: A Density Functional Theory Study on Model Junction Devices (2010) (17)
The orbital phase continuity principle and selection rules for concerted reactions (1970) (17)
Scaled effective solvent method for predicting the equilibrium ensemble of structures with analysis of thermodynamic properties of amorphous polyethylene glycol-water mixtures. (2013) (17)
Efficient Monte Carlo method for free energy evaluation of polymer chains (1998) (17)
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes. (2016) (17)
Interfaces and mixing: Nonequilibrium transport across the scales (2019) (17)
Understanding DNA based nanostructures. (2007) (17)
New approach to energy-band calculations with results for lithium metal (1969) (17)
Cluster phase chemistry: gas-phase reactions of anionic sodium salts of dicarboxylic acid clusters with water molecules. (2006) (17)
Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper. (2005) (17)
Relaxation of (111) silicon surface atoms from studies of Si4H9 clusters (1976) (17)
Classical stochastic diffusion theory for desorption of atoms and molecules from solid surfaces (1982) (17)
Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces (2005) (17)
Comparison of INDO [intermediate neglect of differential overlap] and ab initio methods for the correlated wave functions of the ground and excited states of ozone (1974) (17)
Composition Dependence of Glass Forming Propensity in Al−Ni Alloys (2011) (17)
The surface-radical-surface-olefin recombination step for CVD growth of diamond. Calculation of the rate constant from first principles (1995) (16)
Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations (2007) (16)
An NMR and quantum-mechanical investigation of tetrahydrofuran solvent effects on the conformational equilibria of 1,4-butanedioic acid and its salts. (2002) (16)
Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations (2011) (16)
Growth and Isolation of Large Area Boron‐Doped Nanocrystalline Diamond Sheets: A Route toward Diamond‐on‐Graphene Heterojunction (2018) (16)
Activation and Oxidation of Mesitylene C–H Bonds by (Phebox)Iridium(III) Complexes (2015) (16)
Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3 (2017) (16)
Predicted 3 D structure for the human 2 adrenergic receptor and its binding site for agonists and antagonists (2004) (16)
Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site. (2007) (16)
First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes. (2011) (16)
Engineering Rhamnolipid Biosurfactants as Agents for Microbial Enhanced Oil Recovery (2007) (16)
Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures. (2020) (16)
ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity. (2014) (16)
Fidelity of Phenylalanyl-tRNA Synthetase in Binding the Natural Amino Acids (2003) (16)
Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations (2016) (16)
Cubic Nonlinearity Driven Up-Conversion in High-Field Plasmonic Hot Carrier Systems (2016) (16)
Effects of High and Low Salt Concentrations in Electrolytes at Lithium-Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method. (2021) (16)
Mechanisms of Base Selection by the Escherichia coli Mispaired Uracil Glycosylase* (2008) (16)
Adhesion and nonwetting-wetting transition in the Al Õ aAl 2 O 3 interface (2004) (16)
Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields (2018) (16)
Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation (2016) (16)
Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials (2015) (15)
First Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase. (2020) (15)
Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension. (2016) (15)
Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells. (2018) (15)
Advanced Materials for Membrane Preparation (2018) (15)
First-Principles Based Approaches to Nano-Mechanical and Biomimetic Characterization of Polymer-Based Hydrogel Networks for Cartilage Scaffold-Supported Therapies (2010) (15)
Concerning the stability of the negative ions H- and Li- (1968) (15)
Synthesis of osmium and ruthenium complexes bearing dimethyl (S,S)-2,2′-(pyridine-2,6-diyl)-bis-(4,5-dihydrooxazol-4-carboxylate) ligand and application to catalytic H/D exchange (2011) (15)
Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts (2020) (15)
Bond energy and other properties of the rhenium-rhenium quadruple bond (1987) (15)
Efficiency of π−π Tunneling in [2]Rotaxane Molecular Electronic Switches (2007) (15)
Sulfur-doped graphene anchoring of ultrafine Au25 nanoclusters for electrocatalysis (2021) (15)
Mechanistic Investigation of Iridium-Catalyzed Hydrovinylation of Olefins (2006) (15)
Tensile Strength of Liquids: Equivalence of Temporal and Spatial Scales in Cavitation. (2016) (15)
Design and validation of non-metal oxo complexes for C-H activation. (2014) (15)
Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. (2019) (15)
Transition-Metal-Mediated Nucleophilic Aromatic Substitution with Acids (2016) (15)
Alkyl Polyglycoside/1-Naphthol Formulations: A Case Study of Surfactant Enhanced Oil Recovery (2011) (15)
Domain Motions in Phosphoglycerate Kinase using Hierarchical NEIMO Molecular Dynamics Simulations (2000) (15)
Experimental Study of Surfactant Retention on Kaolinite Clay (2011) (15)
Thermodynamic Properties of Asphaltenes Through Computer Assisted Structure Elucidation and Atomistic Simulations. 1. Bulk Arabian Light Asphaltenes (2004) (15)
Electrocatalytic Water Oxidation by a Trinuclear Copper(II) Complex (2021) (14)
The photodetachment cross section of the negative hydrogen ion (1977) (14)
Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV). (2009) (14)
Pathway of in situ Polymerization of 1,3-dioxolane in LiPF6 Electrolyte on Li Metal Anode (2021) (14)
Electrophilic Rh-I catalysts for arene H/D exchange in acidic media: Evidence for an electrophilic aromatic substitution mechanism (2017) (14)
Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation. (2021) (14)
Conformational preferences of trans-1,2- and cis-1,3-cyclohexanedicarboxylic acids in water and dimethyl sulfoxide as a function of the ionization state as determined from NMR spectroscopy and density functional theory quantum mechanical calculations. (2012) (14)
The Mechanism by Which Ionic Liquids Enable Shilov-Type CH Activation in an Oxidizing Medium (2008) (14)
Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface Additive (2021) (14)
First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming (2016) (14)
The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory. (2011) (14)
Lancifodilactone G: insights about an unusually stable enol. (2008) (14)
Electron correlation effects in ligand field parameters and other properties of copper(II) fluoride (1986) (14)
Ab initio derived spectroscopic quality force fields for molecular modeling and dynamics (1997) (14)
A new type of wavefunction for BH (1970) (14)
The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development. (2005) (14)
Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries. (2019) (14)
Structures and Reactivity of Neutral and Cationic Molybdenum Methylidene Complexes (1989) (14)
Dealloyed Pt2Os nanoparticles for enhanced oxygen reduction reaction in acidic electrolytes (2014) (14)
Ultra-elastic and inelastic impact of Cu nanoparticles (2010) (14)
Methylidene migratory insertion into an Ru―H bond (1987) (14)
The Interaction of N-Glycans in Fcγ Receptor I α-Chain with Escherichia coli K1 Outer Membrane Protein A for Entry into Macrophages (2014) (14)
Constriction percolation model for coupled diffusion-reaction corrosion of zirconium in PWR (2019) (14)
Structure and Properties of Boron-Very-Rich Boron Carbides: B12 Icosahedra Linked through Bent CBB Chains (2018) (14)
Dynamic Charge Equilibration‐Morse stretch force field: Application to energetics of pure silica zeolites (2002) (14)
Vinylmethylene and the ring opening of cyclopropene. Ab initio generalized valence bond and configuration interaction studies (1976) (14)
Vibrational Analysis and Isotope Shifts of BEDT-TTF Donor for Organic Superconductors (1998) (14)
Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation (2012) (14)
Ab initio predictions of large hyperpolarizability push-pull polymers. Julolidinyl-n-isoxazolone and julolidinyl-n-N,N'-diethylthiobarbituric acid (1995) (14)
Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1 (2014) (14)
Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements. (2018) (14)
New routes to bioconjugates of rhenium using the oxobis(dithiolato)rhenate(V) core (2003) (14)
Atomistic simulations of the LaMnO3(110) polar surface (2003) (14)
Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions (1978) (14)
Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxin. (1977) (13)
Equilibrium 2H/1H fractionation in organic molecules: III. Cyclic ketones and hydrocarbons (2013) (13)
The MSXX Force Field for the Barium Sulfate-Water Interface (2002) (13)
LOWER COST METHODS FOR IMPROVED OIL RECOVERY (IOR) VIA SURFACTANT FLOODING (2004) (13)
Theoretical studies on 1,4,6,9-spiro[4.4]nonatetrayl, an organic tetraradical (1984) (13)
Selective Activation of Propane Using Intermediates Generated during Water Oxidation. (2021) (13)
Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation (2017) (13)
Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field (2015) (13)
SHOCK COMPRESSION AND SPALLATION OF SINGLE CRYSTAL TANTALUM (2012) (13)
Mixed-Valence Superstructure Assembled from a Mixed-Valence Host-Guest Complex. (2018) (13)
Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes. (2013) (13)
Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters. (2019) (13)
Chelating Base Effects in Palladium-Mediated Activation of Molecular Oxygen (2012) (13)
Erratum: Molecular dynamics study of the binary Cu 46 Zr 54 metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B 71 , 224208 (2005)] (2006) (13)
Diffusion of the diboron pair in silicon. (2002) (13)
Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling (2016) (13)
Universal Properties of Cuprate Superconductors: Tc Phase Diagram, Room-Temperature Thermopower, Neutron Spin Resonance, and STM Incommensurability Explained in Terms of Chiral Plaquette Pairing (2009) (13)
Effect of Co doping on mechanism and kinetics of ammonia synthesis on Fe(1 1 1) surface (2019) (13)
Electronic Structural Origin of the Catalytic Activity Trend of Transition Metals for Electrochemical Nitrogen Reduction (2019) (13)
A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M-R to vanadate oxo. (2014) (13)
pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics (2018) (13)
Orbital Description of the Excited States of LiH (1972) (13)
Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands. (2011) (13)
Intraatomic exchange and the violation of Hund's rule in twisted ethylene (1985) (13)
Sulfated glycans engage the Ang/Tie pathway to regulate vascular development (2020) (13)
Theoretical and experimental studies of the dechlorination mechanism of carbon tetrachloride on a vivianite ferrous phosphate surface. (2015) (13)
Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from Quantum-Mechanics-Based Hierarchical High-Throughput Catalyst Screening (2019) (13)
Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning (2018) (13)
Substituent effects and nearly degenerate transition states: rational design of substrates for the tandem Wolff-Cope reaction. (2004) (13)
Trends in Sc+-Alkyl Bond Strengths (1994) (13)
Conformational ensemble view of G protein-coupled receptors and the effect of mutations and ligand binding. (2013) (13)
Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes (2018) (13)
Prediction of Fullerene Packing in C60 and C70 Crystals. (1991) (12)
Oxidation of Methanol on 2 nd and 3 rd Row Group VIII Transition Metals ( Pt , Ir , Os , Pd , Rh , and Ru ) : Application to Direct Methanol Fuel Cells (1999) (12)
Theoretical studies of the geometries of O and S overlayers on the (100) surface of nickel (1977) (12)
Novel algorithms for massively parallel, long-term, simulation of molecular dynamics systems (1998) (12)
Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory (2004) (12)
Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes (2013) (12)
The mechanism for ligand activation of the GPCR–G protein complex (2022) (12)
Energetics, Structure, Mechanical and Vibrational Properties of Single Walled Carbon Nano Tubes (SWNT) (1998) (12)
Electron dynamics of shocked polyethylene crystal (2012) (12)
Initial Steps in Forming the Electrode-Electrolyte Interface: H2O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy. (2019) (12)
Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors (2019) (12)
Synergistic effect of alkyl polyglycoside and sorbitan mixtures on lowering interfacial tension and enhancing oil recovery (2004) (12)
Conformational analysis of aqueous pullulan oligomers: an effective computational approach☆ (2002) (12)
Generalized valence bond description of titanium carbonyl (1974) (12)
Analysis of dynamics, stability, and flow fields' structure of an accelerated hydrodynamic discontinuity with interfacial mass flux by a general matrix method (2018) (12)
Design and Synthesis of a New Peptide Recognizing a Specific 16-Base-Pair Site of DNA (1995) (12)
Geometry of the abrupt (110) Ge/GaAs interface (1981) (12)
The generalized valence bond view of molecules; the BHn series☆ (1972) (12)
Computational Modeling of Genetic and Biochemical Networks (2014) (12)
Structure and Failure Mechanism of the Thermoelectric CoSb3/TiCoSb Interface. (2016) (12)
The role of kinetic energy in chemical binding (1972) (11)
Reply to “Comment on ‘Phase diagram of MgO from density-functional theory and molecular- dynamics simulations’ ” (2001) (11)
The synthesis of symmetrical bis-1,2,5-thiadiazole ligands (2004) (11)
Thermodynamic properties of multifunctional oxygenates in atmospheric aerosols from quantum mechanics and molecular dynamics: dicarboxylic acids. (2004) (11)
Prediction of new donors for organic superconductors (1995) (11)
Theoretical pulse charge for the optimal inhibition of growing dendrites (2018) (11)
The Mott insulator model of the Si(111)-(2 × 1) surface (1983) (11)
26:Binding of hydrophobic organic compounds to dissolved humic substances: A predictive approach based on computer assisted structure elucidation: Atomistic simulations and flory-huggins solution theory (2001) (11)
Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts (2000) (11)
Quantum Mechanical–Rapid Prototyping Applied to Methane Activation (2003) (11)
Chiral plaquette polaron theory of cuprate superconductivity (2007) (11)
Novel interaction between neurotrophic factor-α1/carboxypeptidase E and serotonin receptor, 5-HTR1E, protects human neurons against oxidative/neuroexcitotoxic stress via β-arrestin/ERK signaling (2021) (11)
PROSPECTS FOR THE INVOLVEMENT OF TRANSITION METALS IN THE CHEMISTRY OF DIFFUSE INTERSTELLAR CLOUDS: FORMATION OF FeH+ BY RADIATIVE ASSOCIATION* (1990) (11)
Polarizable Charge Equilibration Model for Transition-Metal Elements. (2018) (11)
The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations☆ (1980) (11)
Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst (2017) (11)
Improved Ductility of B12 Icosahedra-based Superhard Materials through Icosahedral Slip (2017) (11)
Ultraviolet surface plasmon-mediated low temperature hydrazine decomposition (2015) (11)
Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation. (2016) (11)
Spatially selective reversible charge carrier density tuning in WS2 monolayers via photochlorination (2018) (11)
Solvent Effects on the Secondary Structures of Proteins (2000) (11)
Inequivalence of equivalent bonds: Symmetry breaking in Co(CH3)2+ (1992) (11)
Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation (2022) (11)
Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment. (2017) (11)
Theoretical interpretation of scanning tunneling microscopy images: Application to the molybdenum disulfide family of transition metal dichalcogenides (1991) (10)
Cell multipole method for molecular simulations in bulk and confined systems (2003) (10)
Phenomenological many-body potentials from the interstitial electron model. I: Dynamic properties of metals (1993) (10)
Protein stitchery: design of a protein for selective binding to a specific DNA sequence. (1992) (10)
First principles predicting enhanced ductility of boride carbide through magnesium microalloying (2019) (10)
Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations. (2006) (10)
Charge transport through polyene self-assembled monolayers from multiscale computer simulations. (2008) (10)
Mechanically Bonded Macromolecules (2010) (10)
Free energy and surface tension of arbitrarily large Mackay icosahedral clusters (1995) (10)
Dielectric breakdown in SiO2 via electric field induced attached hydrogen defects (2005) (10)
A Molecular-Rotor Device for Nonvolatile High-Density Memory Applications (2010) (10)
Manager–worker‐based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks (2008) (10)
Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics (2021) (10)
Ab Initio Studies On Phase Behavior of Barium Titanate (2002) (10)
Experimental and Theoretical Studies of Ni n(C2H4)m. Synthesis, Vibrational and Electronic Spectra, and Generalized Valence Bond-Configuration Interaction Studies. The Metal Atom Chemistry and a Localized Bonding Model for Ethylene Ch (1978) (10)
Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists (2015) (10)
Metalloproteins : theory, calculations, and experiments (2015) (10)
Methane Activation with Rhenium Catalysts. 1. Bidentate Oxygenated Ligands (2007) (10)
Core to surface excitations on GaAs(110) (1981) (10)
Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) (2008) (10)
Ordering and dimensional crossovers in metallic glasses and liquids (2016) (10)
The generalized valence bond π orbitals of ethylene and allyl cation (1974) (10)
Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters (1996) (10)
Electron Transport through Cyclic Disulfide Molecular Junctions with Two Different Adsorption States at the Contact: A Density Functional Theory Study (2008) (10)
An et al. Reply. (2017) (10)
Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions (2006) (10)
Selective oxidation of CH4 to CH3OH using the Catalytica (bpym)PtCl2 catalyst: a theoretical study (2004) (10)
Carbon−Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes (2010) (10)
Possible performance improvement in [2]catenane molecular electronic switches (2006) (9)
Experimental and Theoretical Investigation into the Correlation between Mass and Ion Mobility for Choline and Other Ammonium Cations in N 2 (9)
Faster initiating olefin metathesis catalysts from introducing double bonds into cyclopropyl, cyclobutyl and cyclopentyl derivatives of Hoveyda-Grubbs precatalysts (2017) (9)
A Perspective of Materials Modeling (2005) (9)
Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation. (2020) (9)
Use of Ligand Steric Properties to Control the Thermodynamics and Kinetics of Oxidative Addition and Reductive Elimination with Pincer-Ligated Rh Complexes (2020) (9)
Large-scale Molecular Simulations of Hypervelocity Impact of Materials (2013) (9)
The para-substituent effect and pH-dependence of the organometallic Baeyer-Villiger oxidation of rhenium-carbon bonds. (2012) (9)
DFT Mechanistic Study of Methane Mono-Esterification by Hypervalent Iodine Alkane Oxidation Process (2019) (9)
Ab initioHartree-Fock calculations of crystalline systems using full-symmetry analysis of basis-set expansions (1980) (9)
Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions (2013) (9)
Kinks in the a/2〈111〉 screw dislocation in Ta (2001) (9)
Hessian biased force field for polysilane polymers (1995) (9)
Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications (2017) (9)
Reactivity of methane mono-oxygenase, insights from quantum mechanic studies on synthetic iron model complexes (2001) (9)
THEORETICAL STUDIES OF OXYGEN BINDING * (1981) (9)
An NMR and quantum mechanical investigation of solvent effects on conformational equilibria of butanedinitrile. (2002) (9)
Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics. (2018) (9)
First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films. (2015) (9)
Thermodynamics of d-dimensional hard sphere fluids confined to micropores. (2011) (9)
Selectivity and specificity of substrate binding in methionyl‐tRNA synthetase (2004) (9)
Shear induced deformation twinning evolution in thermoelectric InSb (2021) (9)
Initial Chemical Events in the Energetic Material RDX under Shock Loading: Role of Defects (2004) (9)
Comparison of INDO and ab initio methods for correlated wave functions of the ground and excited states of methylene and ethylene (1974) (9)
Catalytic role of boron atoms in self-interstitial clustering in Si (2003) (9)
Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations (2015) (9)
Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance. (2018) (9)
The Structure of Water in Crystalline Aluminophosphates: Isolated Water and Intermolecular Clusters Probed by Raman Spectroscopy, NMR and Structural Modeling (2000) (9)
Non-adiabatic dynamics modeling framework for materials in extreme conditions (2015) (9)
Iridium complexes bearing a PNP ligand, favoring facile C(sp3)-H bond cleavage. (2011) (9)
Computational Design of a Pincer Phosphinito Vanadium ((OPO)V) Propane Monoxygenation Homogeneous Catalyst Based on the Reduction-Coupled Oxo Activation (ROA) Mechanism (2017) (8)
Oxidation of Thiol Anchor Groups in Molecular Junction Devices: A Density Functional Theory Study (2010) (8)
Spatially projected generalized valence bond description of the pi-states of allyl radical (1975) (8)
Singlet-Triplet Gaps in Substituted Carbenes (2001) (8)
The symmetric group and the spin generalized scf method (2009) (8)
Large-area solution-grown 2D tellurene for air-stable, high-performance field-effect transistors (2017) (8)
Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations (2004) (8)
Mechanical properties of thermoelectric lanthanum telluride from quantum mechanics (2017) (8)
Grain Boundaries Softening Thermoelectric Oxide BiCuSeO. (2018) (8)
Theoretical studies on VPI-5. 3.: The MS-Q force field for aluminophosphate zeolites (1999) (8)
Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures (1992) (8)
Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic. (2012) (8)
The structure-activity relationships of methane mono-oxygenase mimics in alkane activation (2003) (8)
Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene (1985) (8)
Highly Stable Organic Bisradicals Protected by Mechanical Bonds. (2020) (8)
Models for the behavior of boron carbide in extreme dynamic environments (2021) (8)
Improving Contact Resistance at the Nanotube−Cu Electrode Interface Using Molecular Anchors (2008) (8)
Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics (2018) (8)
Mechanism of superconductivity in K3C60. (1993) (8)
Room-Temperature Lithium Phases from Density Functional Theory (2016) (8)
The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves (2016) (7)
Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations. (2020) (7)
An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations (2008) (7)
Computational predictions of corroles as a class of Hsp90 inhibitors. (2015) (7)
Atomic-level simulation and modeling of biomacromolecules (2001) (7)
Equilibrium 2 H / 1 H fractionations in organic molecules : I . Experimental calibration of ab initio calculations (2009) (7)
Stability of NNO and NPO Nanotube Crystals. (2014) (7)
Activated Complex Theory of Barite Scale Control Processes (1997) (7)
Sodium Diffusion Through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation (2009) (7)
Synergic Effects in the Activation of the Sweet Receptor GPCR Heterodimer for Various Sweeteners Predicted Using Molecular Metadynamics Simulations. (2021) (7)
Permeation of CO 2 and N 2 through glassy poly(dimethyl phenylene) oxide under steady‐ and presteady‐state conditions (2020) (7)
Free Energy Landscape of Sodium Solvation into Graphite (2018) (7)
First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces (2018) (7)
Novel Structures from Arc-Vaporized Carbon and Metals : Single-Layer Carbon Nanotubes and Metallofullerenes (1996) (7)
Deformation Induced Solid−Solid Phase Transitions in Gamma Boron (2014) (7)
First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals. (2021) (7)
Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities (2020) (7)
THE GENERALIZED VALENCE BOND DESCRIPTION OF ALLYL RADICAL (1975) (7)
Predicted Ligands for the Human Urotensin‐II G Protein‐Coupled Receptor with Some Experimental Validation (2014) (7)
Selective Enhancement of Methane Formation in Electrochemical CO2 Reduction Enabled by a Raman-Inactive Oxygen-Containing Species on Cu (2022) (7)
Theoretical description of the 2A′' and 2A′ states of the peroxyformyl radical☆ (1975) (7)
The relation of mechanical properties and local structures in bulk Mg54(Cu1−xAgx)35Y11 metallic glasses: Ab initio molecular dynamics simulations (2014) (7)
Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field (2005) (7)
Hedgehog proteins create a dynamic cholesterol interface (2021) (7)
Electronic structure of steps on silicon (111) surfaces from theoretical studies of finite clusters (1981) (7)
Shouldering in B diffusion profiles in Si: Role of di-boron diffusion (2003) (7)
Interfacial Interactions in a Model Composite Material: Insights into α → β Phase Transition of the Magnetite Reinforced Poly(Vinylidene Fluoride) Systems by All-Atom Molecular Dynamics Simulation (2021) (7)
Crack propagation in a Tantalum nano-slab (2001) (6)
The 3D Structure of Human DP Prostaglandin G-Protein-Coupled Receptor Bound to Cyclopentanoindole Antagonist, Predicted Using the DuplexBiHelix Modification of the GEnSeMBLE Method. (2017) (6)
Reaction Mechanism for Ammonia Activation in the Selective Ammoxidation of Propene on Bismuth Molybdates (2015) (6)
Erratum: New Ground-State Crystal Structure of Elemental Boron [Phys. Rev. Lett. 117, 085501 (2016)]. (2017) (6)
Identification and characterization of an atypical Gαs-biased β2AR agonist that fails to evoke airway smooth muscle cell tachyphylaxis (2021) (6)
PFK 1 Glycosylation Is a Key Regulator of Cancer Cell Growth and Central Metabolic Pathways (2013) (6)
Classical stochastic diffusion theory for thermal desorption from solid surfaces (1984) (6)
Structural basis for bitter taste receptor activation and its potential role in targeting diabetes (2015) (6)
Homology modeling and molecular docking studies of Drosophila and Aedes sex peptide receptors. (2016) (6)
Energetic Materials at High Compression: First‐Principles Density Functional Theory and Reactive Force Field Studies (2006) (6)
Ergodicity and Convergence of Fluctuations in Parrinello-Rahman Molecular Dynamics (1992) (6)
Reply to the ‘Comment on “The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface”’ by A. J. Colussi and S. Enami, Chem. Sci., 2019, 10, DOI: 10.1039/c9sc00991d (2019) (6)
Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes (2020) (6)
Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems. (2021) (6)
Predicted Operando Polymerization at Lithium Anode via Boron Insertion (2021) (6)
The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain (2021) (6)
The PX Motif of DNA Binds Specifically to Escherichia coli DNA Polymerase I. (2019) (6)
The Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward-Hoffmann Rules, Aromaticity, and Electron Flow. (2020) (6)
Energetics of Third-Row Transition Metal Methylidene Ions MCH 2 (2001) (6)
Discovery of Fe2P-Type Ti(Zr/Hf)2O6 Photocatalysts toward Water Splitting (2016) (6)
Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts (The Journal of Physical Chemistry A (2008) 112C) (2008) (6)
Recent Advances in Selective Oxidation Catalysis (2008) (6)
Early-versus Late-Transition-Metal-Oxo Bonds : The Electronlc Structure of VO ' and RuO ' (2001) (6)
The predicted binding site and dynamics of peptide inhibitors to the Methuselah GPCR from Drosophila melanogaster. (2008) (6)
Pressure Induced Phase Transformations in Silica (1997) (6)
3D percolation modeling for predicting the thermal conductivity of graphene-polymer composites (2021) (6)
The Predicted Ensemble of Low‐Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists (2015) (6)
024 " Calculation of Thermal , Mechanical and Transport Properties of Model Glass Formers " (2000) (5)
Anomalies in Supercooled Water at ~230 K Arise from a 1D Polymer to 2D Network Topological Transformation. (2019) (5)
Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface (2020) (5)
Meccano on the Nanoscale — A Blueprint for Making Some of the World′s Tiniest Machines (2004) (5)
Surface and Electronic Properties of Hydrogen Terminated Si (001) Nanowires (2011) (5)
Room temperature negative differential resistance of a monolayer molecular rotor device (2009) (5)
THEORETICAL STUDIES OF THE BONDING OF O2 TO HEMOGLOBIN; IMPLICATIONS FOR COOPERATIVITY1 (1979) (5)
Elucidating challenges of reactions with correlated reactant and product binding energies on an example of oxygen reduction reaction (2016) (5)
Recent Advances on Simulation and Theory of Hydrogen Storage in Metal—Organic Frameworks and Covalent Organic Frameworks (2009) (5)
Formation of water at a Pt(111) surface: A study using the reactive force field (ReaxFF) (2005) (5)
Multiscale modeling of interaction of alane clusters on Al(111) surfaces: a reactive force field and infrared absorption spectroscopy approach. (2010) (5)
Coupling of Raman radial breathing modes in double-wall carbon nanotubes and bundles of nanotubes. (2009) (5)
Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under Operando Conditions. (2021) (5)
Temperature-dependent anharmonic effects on shear deformability of Bi2Te3 semiconductor (2021) (5)
THE VALENCE BOND AUFBAU PRINCIPLE FOR MOLECULAR EXCITED STATES (1972) (5)
Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene. (2016) (5)
Predicted structure of fully activated human bitter taste receptor TAS2R4 complexed with G protein and agonists (2021) (5)
Prediction of the Structure of G-Protein Coupled Receptors and of Bound Ligands with Applications for Drug Design (2007) (5)
Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics. (2019) (5)
The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors (2009) (5)
1,3-Sigmatropic fluorine migration to boron in McLafferty type of rearrangements: Observation of tetrafluorobenzyne radical cation and trifluorobenzyne cation by CID-mass spectrometry (2013) (5)
The G protein-first activation mechanism of opioid receptors by Gi protein and agonists (2021) (5)
Crystal Structure and Properties of N6/AMCC Copolymer from Theory and Fiber XRD (2003) (5)
Synergetic Evolution of Sacrificial Bonds and Strain-Induced Defects Facilitating Large Deformation of the Bi2Te3 Semiconductor (2020) (5)
Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study (2020) (5)
Noncovalent Immobilization of Pentamethylcyclopentadienyl Iridium Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation (2021) (5)
Synthesis and characterization of the κ2-acac- O, O complex OsIV(acac)2PhCl and study of CH activation with benzene (2011) (5)
Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics (2005) (5)
Two‐Electron Three‐Centered Bond in Side‐On (η2) Uranyl(V) Superoxo Complexes. (2008) (5)
Characterization of Unknown Events Observed by the Third Generation JPL Electronic Nose Using Sensor Response Models (2010) (5)
Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study (2017) (5)
Computational Studies on Mechanical Properties of Carbon Nanotori (2006) (5)
Lithium energy-band structure calculations using ab initio pseudopotentials (1969) (5)
Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor (2015) (5)
In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2 (2022) (4)
Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide (2020) (4)
Enhanced Ideal Strength in the Thermoelectric Half-Heusler TiNiSn by SubStructure Engineering (2016) (4)
DFT Studies on Ferroelectric Ceramics and Their Alloys: BaTiO_3, PbTiO_3, SrTiO_3, AgNbO_3, AgTaO_3, Pb_xBa_1-x TiO_3 and Sr_xBa_1-xTiO_3 (2008) (4)
Recent Advances in Simulation of Dendritic Polymers (1998) (4)
Mechanistic Studies of Styrene Production from Benzene and Ethylene Using [(η2-C2H4)2Rh(μ-OAc)]2 as Catalyst Precursor: Identification of a Bis-RhI Mono-CuII Complex As the Catalyst (2021) (4)
Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation. (2021) (4)
Electrocatalytic CO2 Reduction (2021) (4)
Sigma-bond metathesis reactions of Sc(OCD3)2+ with water, ethanol, and 1-propanol: measurements of equilibrium constants, relative bond strengths, and absolute bond strengths (1999) (4)
Alkyl Polyglycoside/1-Naphthol Formulations with Ultra-Low Interfacial Tensions Against n-Octane for Enhanced Oil Recovery (2010) (4)
Far-from-equilibrium transport of excited carriers in nanostructures (2017) (4)
Predicted Structure of Fully Activated Tas1R3/1R3' Homodimer Bound to G Protein and Natural Sugars: Structural Insights into G Protein Activation by a Class C Sweet Taste Homodimer with Natural Sugars. (2021) (4)
Effective Hamiltonians for motions with disparate time scales: The quantum shell model and the classical statistical shell model (1993) (4)
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Intramolecular hydrogen bonding in disubstituted ethanes: general considerations and methodology in quantum mechanical calculations of the conformational equilibria of succinamate monoanion. (2005) (4)
Diverse Phases of Carbonaceous Materials from Stochastic Simulations (2021) (4)
Electronic states of chromium carbene ions characterized by high-resolution translational energy loss spectroscopy (1986) (4)
Application of Simulation and Theory to Biocatalysis and Biomimetics (1989) (4)
Operando Electrochemical Spectroscopy for CO on Cu(100) at pH 1 to 13: Validation of Grand Canonical Potential Predictions (2021) (4)
Addressing Amorphization and Transgranular Fracture of B 4 C through Si Doping and TiB 2 Microparticle Reinforcing (2021) (4)
Biased β-Agonists Favoring Gs over β-Arrestin for Individualized Treatment of Obstructive Lung Disease (2022) (4)
In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution (2018) (4)
Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design. (2022) (4)
Manganese Catalyzed Partial Oxidation of Light Alkanes (2022) (4)
Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T' WSe2 and WTe2 Based on Grand Canonical Potential Kinetics. (2021) (4)
A Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex Molecular Dynamics Systems (1997) (4)
Direct atomistic simulation of brittle-to-ductile transition in silicon single crystals (2010) (4)
Linking Molecular Switches to Platinum Electrodes Studied with DFT (2007) (4)
Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery. (2022) (4)
Theoretical Study of Transition-Metal Hydrides. Part 5. HfH+ Through HgH+, BaH+, and LaH+ (1990) (4)
Antioxidant technology for durability enhancement in polymer electrolyte membranes for fuel cell applications (2022) (4)
THEORETICAL STUDIES ON 1,4,6,9-SPIRO(4.4)NONATETRAYL, AN ORGANIC TETRARADICAL (1984) (4)
Threshold crack speed in dynamic fracture of silicon (2006) (4)
Discovery of Novel Biased Opioid Receptor Ligands through Structure‐Based Pharmacophore Virtual Screening and Experiment (2019) (4)
Bulk Properties of Amorphous Lithium Dendrites (2017) (4)
Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis. (2020) (4)
Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands (2016) (4)
SCREENING METHODS FOR SELECTION OF SURFACTANT FORMULATIONS FOR IOR FROM FRACTURED CARBONATE RESERVOIRS (2005) (4)
Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods. (2017) (4)
Radical Species Distributions in Hot-Wire Chemical Vapor Deposition Probed Via Threshold Ionization Mass Spectrometry and Direct Simulation Monte Carlo Techniques (2001) (4)
“ Li-Doped Metal Organic Frameworks for Reversible H 2 Storage at Ambient Temperature " (2007) (4)
Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis (2019) (4)
Erratum: “Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: A multiscale computational study” [J. Chem. Phys. 122, 244703 (2005)] (2005) (4)
G protein coupling and activation of the metabotropic GABAB heterodimer (2022) (4)
Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics (2018) (4)
Continuous self-avoiding walk with application to the description of polymer chains. (2006) (4)
CCl Radicals As a Carbon Source for Diamond Thin Film Deposition. (2014) (4)
Simulation of Thermal Stability and Friction: A Lubricant Confined Between Monolayers of Wear Inhibitors on Iron Oxide (1998) (4)
1 Supporting information Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb (2015) (3)
Reply to the Comment on “Application of the COSMO-SAC-BP Solvation Model to Predictions of Normal Boiling Temperatures for Environmentally Significant Substances" (2006) (3)
Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization (2019) (3)
High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting (2018) (3)
Dendritic nanoscale chelating agents : Synthesis, characterization, and environmental applications (2005) (3)
Nanostructural Architectures from Molecular Building Blocks (2002) (3)
The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory. (2017) (3)
First principles-based multiscale modeling of ferroelectric polymers (2004) (3)
Rates of molecular desoption from solid surfaces: Adsorption site dependence for CO on Ni(100) (1983) (3)
Atomistic simulations of kinks in 1 Õ 2 a Š 111 ‹ screw dislocations in bcc tantalum (2003) (3)
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Theoretical Studies of Transltlon-Metal Hydrides . 2 . CaH ' through ZnH + + (2001) (3)
The Predicted 3D Structure of Bitter Taste Receptors, TAS2R38 Based on a BiHelix and SuperBiHelix Methodologies (2011) (3)
Rigidity−Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene (2009) (3)
Group Vibrational Mode Assignments as a Broadly Applicable Tool for Characterizing Ionomer Membrane Structure as a Function of Degree of Hydration (2020) (3)
Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics (2022) (3)
Rhodium and Iridium Complexes Bearing “Capping Arene” Ligands: Synthesis and Characterization (2021) (3)
Nanoparticle size and surface chemistry effects on mechanical and physical properties of nano-reinforced polymers: The case of PVDF-Fe3O4 nano-composites (2022) (3)
Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds (2019) (3)
Structures and Agonist Binding Sites of Bitter Taste Receptor TAS2R5 Complexed with Gi Protein and Validated against Experiment. (2021) (3)
Isolation and visualization of a structural trigger that uncouples TCR signaling from pMHC binding (2018) (3)
Polarization Effects in the AgBr Interaction Potential (1995) (3)
Reply to "Comment on 'Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications'" (2013) (3)
Gold‐Catalyzed Intramolecular Aminoarylation of Alkenes: C—C Bond Formation Through Bimolecular Reductive Elimination. (2010) (3)
Functionalization of RhIII–Me Bonds: Use of “Capping Arene” Ligands to Facilitate Me–X Reductive Elimination (2021) (3)
Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T‐VSe2 for Dendrite‐Free Zn Metal Anodes (2022) (3)
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Theoretical Studies of the Ground and Excited States of a Model of the Active Site in Oxidized and Reduced Rubredoxid (1978) (3)
Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe (2022) (3)
Computational Studies of the Interaction of H/H2 with Diamond and Silicon Surfaces (1998) (3)
Entropic Stabilization of Water at Graphitic Interfaces. (2021) (3)
Spray and Combustion of Gelled Hypergolic Propellants for Future Rocket and Missile Engines (2014) (3)
Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion (2014) (3)
Influences of binding transitions on the homogeneous nucleation of mercury (1997) (3)
Stabilization of r-Helices by Dipole-Dipole Interactions within r-Helices (2000) (3)
Si + SiH 4 Reactions and Implications for Hot-Wire CVD of a-Si:H: Computational Studies (2000) (3)
Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells. (2012) (3)
Immobilization of “Capping Arene” Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation (2021) (3)
Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA. (1989) (3)
THE ELECTRONIC STRUCTURE OF THE CRIEGEE INTERMEDIATE, RAMIFICATIONS FOR THE MECHANISM OF OZONOLYSIS (1975) (3)
Atomic simulations of kinetic friction and its velocity dependence at Al/Al and alpha-Al_2O_3/alpha-Al_2O_3 interfaces (2005) (2)
A new alligator-clip compound for molecular electronics (2004) (2)
Complete inhibition of a polyol nucleation by a micromolar biopolymer additive (2022) (2)
2S + 2S REACTIONS AT TRANSITION METALS. PART 3. DICHLOROTITANACYCLOPROPANE. THE STRUCTURE AND REACTIVITY OF A METALLACYCLOPROPANE (1985) (2)
The Shape and Hamiltonian Consistent (SHC) Effective Potentials - Correction (1981) (2)
Three Dimensional Modeling of Dendrite Growth in Rechargeable Lithium Metal Batteries (2015) (2)
Kinks in the a/2 screw dislocation in Ta (2001) (2)
Deciphering the odorant binding protein - olfactory receptor interactions (2015) (2)
Compression Induced Deformation Twinning Evolution in Liquid-Like Cu2Se. (2022) (2)
A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles. (2020) (2)
Highly Selective Electrocatalytic Oxidation of Amines to Nitriles Assisted by Water Oxidation on Metal-Doped α-Ni(OH)2. (2022) (2)
Efficient electrocatalytic valorization of chlorinated organic water pollutant to ethylene (2022) (2)
Contributions of Molecular Modeling to Nanometer-Scale Science and Technology (2002) (2)
Atomistic Design and Simulations of Nanoscale Machines and Assembly (2000) (2)
Optimization of charge curve for the extreme inhibition of growing microstructures during electrodeposition (2022) (2)
Reply to "Comments on 'Refinement of COSMO -SAC and the Applications'" (2008) (2)
Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses (2000) (2)
Storage of Hexagonal Metal-Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations (2008) (2)
Correction to "Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation". (2021) (2)
Precision, Damage-Free Etching by Electron-Enhanced Reactions: Results and Simulations (2013) (2)
The impact of supercomputing capabilities on U.S. materials science and technology (1989) (2)
Response: magnon-exchange pairing and superconductivity. (1989) (2)
Understanding Noncovalent Absorption and Packing of 1-Pyrene Butanoic Acid Succinimidyl Ester on Single Walled Carbon Nanotubes (2003) (2)
Stability and flow fields structure for interfacial dynamics with interfacial mass flux (2019) (2)
Effect of monomeric sequence on nanophase-segregated structure and water transport in Nafion 117 (2003) (2)
Multivalent optical cycling centers in polyatomic molecules (2022) (2)
Low temperature synthesis of new highly graphitized N-doped carbon for Pt fuel cell supports, satisfying DOE 2025 durability standards for both catalyst and support (2022) (2)
Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon (2021) (2)
An electric molecular motor (2023) (2)
Programmable siRNA pro-drugs that activate RNAi activity in response to specific cellular RNA biomarkers (2022) (2)
Donor-acceptor OXO bonds to N, P, As and Sb states of III V semiconductors (1985) (2)
Local structure of interstitial Zn in β-Zn 4 Sb 3 (2007) (2)
Chemisorbed Intermediates on Metal and Semiconductor Surfaces (1987) (2)
Dramatic Change in the Step Edges of the Cu(100) Electrocatalyst upon Exposure to CO: Operando Observations by Electrochemical STM and Explanation Using Quantum Mechanical Calculations (2021) (2)
MPiSIM: Massively parallel simulation tool for metallic system (2001) (2)
The influence of alcohol co-surfactants on the interfacial tensions of alkylpolyglucoside surfactant formulations vs. n-octane (2004) (2)
Numerical resistivity calculations for disordered three-dimensional metal models using tight-binding Hamiltonians (2004) (2)
Kinetic steps for alpha-helix formation. (1998) (2)
A Joint Theory and Experimental Project in the Synthesis and Testing of Porous COFs for On-Board Vehicular Hydrogen Storage (2013) (2)
Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite (2021) (2)
Modeling the oxygen activation on dinuclear iron MMO mimics, a quantum mechanic study (2000) (2)
Initial steps of condensed-phase decomposition of TATB from reactive molecular dynamics (2007) (2)
Asymmetric twins in boron rich boron carbide. (2018) (2)
Tunneling Mechanism Implications from an STM Study of H 3 C(CH 2 ) 15 HCCCH(CH 2 ) 15 CH 3 on Graphite and C 14 H 29 OH on MoS 2 (1999) (2)
Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics (2020) (2)
Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals (2006) (1)
Design of a One-Dimensional Stacked Spin Peierls System with Room Temperature Switching from QM Predictions. (2019) (1)
Mechanism of superconductivity in K_3C_(60) (1993) (1)
The Flat-Bottom Strategy for Improved Accuracy in Protein Sidechain Placements (2015) (1)
THE ELECTRONIC STRUCTURE OF PYRAZINE, A VALENCE BOND MODEL FOR LONE PAIR INTERACTIONS (1975) (1)
Ab Initio Quantum Chemical Studies of Hydrogen and Halogen Migration on the Diamond (110) Surface (1993) (1)
Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-LixVOPO4 Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries (2021) (1)
The Quantum Chemistry View of High Temperature Superconductors (2021) (1)
Hyperpolarizabilities of Push-Pull Polyenes: Experimental Results and a New Two-State Model (1994) (1)
Characterization of Plasma Properties from eFF Simulations (2000) (1)
Identifying the Imperative Role of Metal-Olefin Interactions in Catalytic C-O Reductive Elimination from Nickel(II). (2021) (1)
The Mechanism of Deformation and Failure of In4Se3 Based Thermoelectric Materials (2019) (1)
Electronic States of the NiO Molecule 1 y 2 (1)
Diamond and Polycrystalline Diamond for MEMS Applications: Simulations and Experiments (1998) (1)
Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces. (2005) (1)
Mechanisms of base selection by the E.coli mispaired uracil glycosylase (2008) (1)
Ab initio evidence for the formation of impurity d 3 z 2 À r 2 holes in doped La 2 À x Sr x CuO (2001) (1)
Ab Initio Pseudopotentials (Extending Ab Initio QM Throughout the Periodic Table) (2021) (1)
Reduction of N2 to Ammonia by Phosphate Molten Salt and Li Electrode: Proof of Concept Using Quantum Mechanics. (2021) (1)
Cost Effective Surfactant Formulations for Improved Oil Recovery in Carbonate Reservoirs (2007) (1)
THE GENERALIZED VALENCE BOND DESCRIPTION OF THE LOW-LYING STATES OF DIAZOMETHANE (1975) (1)
Nanocomputer Architectronics and Nanotechnology (2002) (1)
Design of robust 2,2'-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces. (2021) (1)
Effects of Catalyst Promoters on the Growth of Single-Layer Carbon Nanotubes (1994) (1)
Understanding Organic-Mercury Interactions to Design and Select Polymer Sensors for Elemental Mercury Detection (2006) (1)
Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \setlength{\oddsidemargin}{-69pt} \begin{document} \begin{equatio (2002) (1)
STM of DNA in UHV (2008) (1)
Theoretical Studies of Transition-Metal Hydrides. Part 3. SrH+ Through CdH+. (1987) (1)
HCToolkit/EOS interface: an open source, multi-platform phase equilibria framework for exploring phase behaviour of complex mixtures (2004) (1)
Unraveling the Capacitive Effect in the Vacancy-Heterostructure Wte2/Mote2 for Hydrogen Evolution Reaction by the Grand Canonical Potential Kinetics (2022) (1)
Atomistic Simulations of the LaMnO3 (110) Polar Surface. (2003) (1)
Detailed reaction mechanisms for selective transformation of alkanes to oxygenates by heterogeneous transition metal oxide catalysts (2015) (1)
REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS (2004) (1)
Structural failure of layered thermoelectric In4Se3-δ semiconductors is dominated by shear slippage (2020) (1)
Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces (2016) (1)
New Quantum Mechanics Based Methods for Multiscale Simulations with Applications to Reaction Mechanisms for Electrocatalysis (2020) (1)
Correction to "Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp3)-C(sp3) Cross-Coupling". (2020) (1)
Numerical study of resistivity of model disordered three-dimensional metals (2004) (1)
ALKALI OXIDES. ANALYSIS OF BONDING AND EXPLANATION OF THE REVERSAL IN ORDERING OF THE 2Π AND 2Σ STATES (1984) (1)
Theoretical studies of transition-metal hydrides. IV: Comparison of the transition-metal dihydride ions CrH2+ and MoH2+ (1987) (1)
Multiscale, multiparadigm modeling for nano systems characterization and design (2012) (1)
Author Correction: Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO2 nanorod surface (2022) (1)
Correction: Phase stability in nanoscale material systems: extension from bulk phase diagrams. (2015) (1)
Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface (2022) (1)
The Phase Diagram of MgO from Density Functional Theoryand Molecular Dynamics (1999) (1)
Thermal decomposition of condensed nitromethane from molecular dynamics using the ReaxFF Reactive force field (2005) (1)
- S 1-Supportive information Electronic Paper Display Design Based on a Tristable [ 2 ] Catenane (2004) (1)
Mechanism change in hot dense liquid nitromethane decomposition: ReaxFF molecular dynamics simulations (2011) (1)
Reactive MD simulations of anisotropic response of PETN under high-rate shear deformation (2008) (1)
Theoretical Studies of Oxidative Addition and Reductive Elimination . 2 . Reductive Coupling of HH , HC , and C-C Bonds from Palladium and Platinum Complexest (2001) (1)
First-principles multiscale multiparadigm methods for applications to energy production, storage, and utilization (2013) (1)
Local structure of interstitial Zn (2007) (1)
The Structure and Sliding Friction of Diamond-Like Carbon Surfaces From Molecular Dynamics Simulations (2006) (1)
Control of Dendrites in Rechargeable Batteries using Smart Charging (2020) (1)
Theoretical Studies of Transition-Metal Methyl Ions, MCH+ 3 (M: Sc, Cr, Mn, Zn, Y, Mo, Tc, Pd, Cd) (1988) (1)
Double‐Exchange‐Induced in situ Conductivity in Nickel‐Based Oxyhydroxides: An Effective Descriptor for Electrocatalytic Oxygen Evolution (2021) (1)
The Use of the GI Method in Band Calculations on Solids (1971) (1)
Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti-HO-Ti Bond. (2021) (1)
Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N2 Reduction to NH3 on Fe Surfaces via Density Functional Theory (2021) (1)
Geometry, vibrational frequencies, and ionization potentials for CO/Ni(100); explanation of the disappearance of the 5σ peak in PES (1981) (1)
How does water diffuse in glasses of carbohydrates (2006) (1)
Semiempirical Electronic Structural Studies on Bis ( ethy 1 enedithio ) tetrathiafulvalene ( BEDT-TTF or ET ) (2001) (1)
Ab Initio Modeling of Li/Li6PS5Cl Interface Formation in Lithium Solid State Batteries (2016) (1)
On interplay of surface tension and inertial stabilization mechanisms in the stable and unstable interface dynamics with the interfacial mass flux (2020) (1)
COMPUTATIONAL STUDIES ON FORMATION AND PROPERTIES OF CARBON NANOTUBES (2001) (1)
Mechanisms of SWNT Probe-Sample Multistability in Tapping Mode AFM Imaging (2005) (1)
Defect-enriched iron fluoride-oxide nanoporous thin films bifunctional catalyst for water splitting (2018) (1)
The Role of Solvent for Sodium Intercalation into Graphite (2018) (1)
SINGLET MOLECULAR OXYGEN CHEMISTRY AND IMPLICATIONS FOR FLAVIN-COFACTOR HYDROXYLATIONS1 (1979) (1)
Molecular Modeling of Carbohydrates with No Charges, No Hydrogen Bonds, and No Atoms (2006) (1)
The L-G phase transition in binary Cu-Zr metallic liquids. (2021) (1)
Novel Multidimensional Tracers for Geothermal Inter-Well Diagnostics (2013) (1)
TNT / CL-20 leads to decreased sensitivity toward thermal decomposition from fi rst principles based reactive molecular dynamics † (2015) (1)
Self‐assembly mechanism of PEG‐ b ‐PCL and PEG‐ b ‐PBO‐ b ‐PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling (2021) (1)
Thermal condicutivity of diamond and related materials from molecular dynamics simulations (2000) (1)
New Interatomic Potentials For Silicas (1997) (1)
DFT Studies on Ferroelectric Ceramics and Their Alloys: BaTiO3, PbTiO3, SrTiO3, AgNbO3, AgTaO3, PbxBa1−xTiO3 and SrxBa1−xTiO3 (2008) (1)
Electronic Structures of Halogenated Porphyrins : Spectroscopic Properties of ZnTFPPXg ( TFPPX 8 = Octa-0-halotetrakis ( pentafluoropheny 1 ) porphyrin ; X = C 1 , Br ) (2001) (1)
Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations. (2022) (1)
Experimental and Theoretical Comparison of Potential-dependent Methylation on Chemically Exfoliated WS2 and MoS2. (2022) (1)
Superconductors: Cuprate High Tc and BEDT-TTF Organic Superconductors (2021) (1)
Ultrafine jagged platinum nanowires enable high platinum mass activity for the oxygen reduction reaction (2016) (1)
Deformation Behavior of FCC Crystalline Metallic Nanowires Under High Strain Rates (1998) (1)
Investigation of Dopamine Receptor Structure and Function by Structure Prediction and Unnatural Amino Acid Mutagenesis (2012) (1)
Embedding method to simulate single atom adsorption: Cu on Cu(100) (2003) (1)
First principles theory for surface plasmon generation and decay to hot carriers (2014) (1)
Compressive shear reactive dynamics to evaluate the anisotropic sensitivity of single-crystal energetic materials (2009) (1)
Strengthening boron carbide by doping Si into grain boundaries (2021) (1)
Molecular understanding of interphase formation via operando polymerization on lithium metal anode (2022) (1)
The optimum orbitals for the H2 + D⇌H + HD exchange reaction (2009) (1)
Theoretical Studies of Reactions at Transition Metal Centers (1981) (1)
Enhanced Power Stability for Proton Conducting Solid Oxides Fuel Cells (2005) (1)
Explanation of the Colossal Sensitivity of Silicon Pentaerythritol Tetranitrate (Si-PETN) (2009) (1)
Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors. (1993) (1)
Liquefaction of H 2 molecules upon exterior surfaces of carbon nanotube bundles (2005) (1)
Machine Learning-Aided Design of Gold Core-Shell Nanocatalysts toward Enhanced and Selective Photooxygenation. (2022) (1)
Summary Abstract: Mott insulator model of the Si(111)‐(2×1) surface (1982) (1)
Normal and Multibody Modes: Computational Analysis (2014) (0)
Ceramics–Boron Carbide-Ferroelectrics (2021) (0)
Field-effect transistors made from solution-grown two-dimensional tellurene (2018) (0)
The Chromium Methylidene Cation : CrCH , ' (0)
5HTR1E receptor interacts with Neurotrophic factor‐α1 and serotonin to activate two distinct signaling pathways (2022) (0)
The MS-Q Force Field for Metal Oxides (1999) (0)
Origin for Static Friction at Atomic Level Studied with Molecular Dynamics Simulations (2005) (0)
Thermal Decomposition of Plastic Bonded Explosives by Molecular Dynamic Simulations with the ReaxFF Force Field (2005) (0)
Correction to Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents (2017) (0)
Immunodeficiency Virus Type 1 Variants Inhibitor-Resistant and -Sensitive Human CCR5 Receptors by CCR5 Use of G-Protein-Coupled and -Uncoupled (2014) (0)
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Mechanistic insights into C-H activation using (phebox)Ir compounds (2015) (0)
Polymers: Dendrimers-Network-Electrolye-NLO (2021) (0)
Atomistic simulation of nanostructure effects on thermoelectric properties in Si/Ge nanowires (2005) (0)
Quantum mechanics based mechanisms for electrocatalytic reduction of CO_2 and CO (2017) (0)
Multiscale simulations of polymer and ionic liquid electrolytes in Li batteries (2020) (0)
Investigations of an Unexpected [2+2] Photocycloaddition in the Synthesis of (-)-Scabrolide A from Quantum Mechanics Calculations. (2022) (0)
First Principles Studies of Structural Models of Graphite Fluorides (2010) (0)
Preface catalysis today: Grasselli issue (2021) (0)
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CCDC 786236: Experimental Crystal Structure Determination (2010) (0)
Band offsets across solid-liquid interfaces from continuum solvation methods (2015) (0)
Improved Processes to Remove Naphthenic Acids Final (2005) (0)
In-situ Investigation of Electrical-Mechanical Coupling in graphene-based devices (2011) (0)
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Stereochemical engineering of a peptide macrocycle allosteric inhibitor of phospho-Akt2 controls cell penetration by fine-tuning macrocycle-cell membrane interactions (2021) (0)
Molecular Modeling of Nanostructure and Water Transport in Nafion (2003) (0)
Lawrence Berkeley National Laboratory Recent Work Title Effects of Surface Roughness on the Electrochemical Reduction of CO 2 over Cu Permalink (2020) (0)
Extracting Reaction Kinetics for Complex Reaction Systems (2021) (0)
Non-equilibrium hot carrier dynamics in plasmonic nanostructures (2016) (0)
Resistance of a Molecule (2002) (0)
Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain. (2021) (0)
Mechanism of Atmospheric Photooxidation of Aromatics: A Theoretical Study. (1996) (0)
Methane activation on Methane Mono-Oxygenase mimics (2001) (0)
Microscopic Theoretical Modeling of the Chemical and Tribological Properties of Ceramic Surfaces and Interfaces (1991) (0)
DFT simulation of edge halogenated nanosheets as an ORR catalyst in fuel cells (2017) (0)
First principles based theory and applications to understanding and developing new catalysts for energy and fuels (2013) (0)
Simulation and Design of Materials - Applications to Polymers, Ceramics, Semiconductors, and Catalysis (1994) (0)
Improving Oxygen Reduction Performance of Surface-Layer-Controlled Pt-Ni Nano-Octahedra via Gaseous Etching. (2023) (0)
Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond (1986) (0)
Towards an energy landscape of G protein-coupled receptor (GPCR) activation using hybrid methods (2016) (0)
Geometrical Characteristics from Experiment and Theory of Isostructural Complexes Involving Palladium ‐ and Platinum ‐ Methyl Bonds. (1986) (0)
Mechanistic insights from sulfide and oxide catalysts (2018) (0)
Nanocluster superstructures assembled via surface ligand switching at high temperature (2023) (0)
Screening for effective COVID-19 drugs using microtoroid optical resonators (2022) (0)
Enhanced Power Stability for Proton Conducting Solid Oxides Fuel Cells. Calculated energy barriers for proton diffusion in Y-doped BaZrO3. Potential electrode materials for application in proton ceramic fuel cells. (2005) (0)
16-P-09 - De novo simulation and spectroscopic study of iron speciation in ZSM-5 and CIT-5 (2001) (0)
Theoretical Assesment of Phases of MgO from DFT and MD Simulations " (2000) (0)
DFT Simulation of Edge Halogenated Graphene Nanosheets As an ORR Catalyst in Fuel Cells (2017) (0)
Fracture Behavior of the TaC-Graphite Stacked Ceramics using Percolation Modeling (2021) (0)
DFT Study of Oxygen Reduction Reaction on Pt-Zr Catalysts (2014) (0)
chanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt ( 110 ) by surface acoustic waves † (2016) (0)
Transferrable force fields for van der Waals interactions (2014) (0)
THEORETICAL STUDIES OF THE OXIDIZED AND REDUCED STATES OF A MODEL FOR THE ACTIVE SITE OF RUBREDOXIN (1977) (0)
Atomistic Simulation of kinks for 1 / 2 a < 111 > Screw Dislocation in Ta (2001) (0)
The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces (2016) (0)
MOFs, COFs, and ZIFs Plus H2 and CH4 Storage (2021) (0)
A nano-scale molecular rotor device for high density memory application (2009) (0)
CF 2 XCF 2 X and CF 2 XCF 2 • Radicals ( X ) Cl , Br , I ) : Ab Initio and DFT Studies and Comparison with Experiments (2001) (0)
First Principles Based Multiscale Atomistic Methods for Non-Equilibrium Transport Across Interfaces (2019) (0)
Spintronics-Spin-Based Electronics (2002) (0)
Theoretical Studies of Ch3, C@ and Cht Using Correlated Wavefunctions* (2011) (0)
Structural Models and Formation Mechanism of Graphite Fluorides from Density Functional Theory Calculations (2010) (0)
THEORETICAL DESCRIPTION OF THE VALENCE EXCITED STATES OF $CO_{2}$ (1972) (0)
Polymer Functionalized Zeolite Proton Exchange Membrane (PFZ-PEM) for Medium Temperature (>120oC) Fuel Cells from Theory, Simulation, and Experiment (2007) (0)
FIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE (2003) (0)
In Color on the Front Cover. (2001) (0)
Extracellular interaction between Neurotrophic factor‐α1 and HTR1E serotonin receptor promotes cell survival (2020) (0)
Theoretical description of the 2A/double prime/ and 2A/prime/ states of the peroxyformyl radical. [for air pollution and Mars atmospheric studies] (1975) (0)
COMPUTATIONAL ANALYSIS OF Si-O COMPLEX IN SILICON CRYSTAL BY MOLECULAR ORBITAL METHOD (1991) (0)
In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support. (2023) (0)
Molecular Russian dolls (2018) (0)
Structural and Transport Properties of Silicon Nanowires and Carbon Nanotubes (2005) (0)
Molecular Dynamics Modeling of Polymer Hydroxide-ion-conducting Electrolyte Membranes for Alkaline Fuel Cells (2012) (0)
Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli (2021) (0)
An extended hybrid density functional (X3LYP) with improved descriptions of van der Waals and hydrogen bonded interactions plus electronic and thermodynamic properties of molecular systems. (2005) (0)
Electronic and optical properties for nanostructures, monolayers, superlattices and clusters (1993) (0)
Surface plasmon decay dynamics in nanostructured systems: A Feynman diagram approach (2015) (0)
Special Polymer/Carbon Composite Films for Detecting SO2 (2008) (0)
Design principles to exceed the DOE 2017 standards for delivery and storage of H_2 at room temperature using nitrogen bases covalent organic frameworks (2014) (0)
Fractal arrangement of atomic structures in metallic glasses (2016) (0)
COMPARISON OF INDO AND AB INITIO METHODS FOR THE CORRELATED WAVE FUNCTIONS OF THE GROUND AND EXCITED STATES OF OZONE (1974) (0)
GPCR and Other Proteins: Predictions of Structures and Ligand Binding (2021) (0)
MOLECULAR DYNAMICS SIMULATION ON COMMODITY SHARED-MEMORY MULTIPROCESSOR SYSTEMS WITH LIGHTWEIGHT MULTITHREADING (2007) (0)
PredicTM – Improved Transmembrane Region Prediction (2008) (0)
Flexible d Bask Sets for Sc through (0)
Discovery and Characterization of the First Biased Beta-Agonist That Favors Gs-Coupling vs Beta-Arrestin Mediated Desensitization: A New Class of Structurally Distinct Beta-Agonists for Treating Obstructive Lung Diseases (2022) (0)
Properties of fcc Metals from Many Body Potentials (1997) (0)
Response : Magnon-Exchange Pairing and Superconductivity (1989) (0)
THE EXCITED ELECTRONIC STATES OF ALK4-2bW,S-l,3,5-HEXATRIENE * (1979) (0)
Electronic Transport Studies of Boron-Doped Diamond-on-Graphene Heterostructures (2019) (0)
Stability and structure of fields in a flow with a hydrodynamic discontinuity (2017) (0)
The Gap Symmetry in Cuprate Superconductors and 2 MgB Due to Interband Pairing (2001) (0)
Transport Studies of Boron-Doped Diamond/Graphene Heterostructures (2018) (0)
Pseudospectral contracted configuration valence bond reference interaction from a generalized (2004) (0)
An improved many-electron theory for atoms and molecules which uses eigenfunctions of total spin (1965) (0)
Visualization and Atomic-Level Simulation of Materials (1989) (0)
Erratum: “Thermodynamic properties and homogeneous nucleation rates for surface-melted physical clusters” [J. Chem. Phys. 105, 7648 (1996)] (1997) (0)
Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water. (2023) (0)
Calculations of Perovskite Polar Surface Structures (2003) (0)
An Internal Energy-dependent model for the Grüneisen parameter of silicate liquids (2021) (0)
The theoretical determination of the B /sup 1/Pi/sub u/ potential energy curve for Li/sub 2/ (1977) (0)
Core effective potentials for Ga, Ge, and As (1982) (0)
Stability of an accelerated hydrodynamic discontinuity (2019) (0)
Grand Canonical Quantum Mechanics with Applications to Mechanisms and Rates for Electrocatalysis (2023) (0)
Multivalent optical cycling centers: towards control of polyatomics with multi-electron degrees of freedom. (2022) (0)
Hot spot physics and chemistry in energetic materials initiation (2009) (0)
Density functional theory based neural network force ﬁelds from energy decompositions (2019) (0)
Stability and fields’ structure in a flow with a hydrodynamic discontinuity (2019) (0)
Dendritic Applications of Continuum Solvation With the MPSim Program (1998) (0)
Materials physics under extreme conditions (2009) (0)
AmeriMech Symposium Interfaces and Mixing Non-Equilibrium Tramsport Across the Scales (2017) (0)
THEORETICALCALCULATIONS ON THE EXCITED STATES OF $ NO_{2}$ AND $O_{3} $ (1973) (0)
Multiscale Modeling and Process Optimization for Engineered Microstructural Complexity (2007) (0)
Interfaces and Mixing – Introduction (2019) (0)
ELECTRONIC STRUCTURE AND MECHANISM FOR HIGH Tc SUPERCONDUCTORS (1989) (0)
Large-Scale Reactive Simulations of Materials in Extreme Conditions (2012) (0)
Response : Experiment and Theory (1985) (0)
Valence Bond Theory (2003) (0)
The Fundamental Chemistry and Physics of Munitions under Extreme Conditions (2011) (0)
Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials (1995) (0)
Acceleration of Convergence for Lattlce Sums (2001) (0)
Advertising Guidelines for Private Career Schools. (1990) (0)
First Principles Based Reactive Atomistic Simulations to Understand the Effects of Molecular Hypervelocity Impact on Cassini's Ion and Neutral Mass Spectrometer (2011) (0)
The gas phase reaction of sil water: A water-catalyzed me (2016) (0)
An estimation for the effective force transfer medium in radial loading of the cylindrical and spherical geometries (2022) (0)
GENERALIZED VALENCE BOND ORBITALS FOR DIBORANE AND OTHER MOLECULES (1971) (0)
Quantum Monte Carlo for High Accuracy ab initio Calculations (2007) (0)
THE IMPORTANCE OF SPATIAL SYMMETRY RESTRICTIONS UPON THE THEORETICAL VALUES FOR HYPERFINE PROPERTIES (1971) (0)
Surface Science (2021) (0)
Quantum-mechanical calculal fluxional isomers of C4H in (2016) (0)
Reactive scattering of water group ions on ice surfaces with relevance to Saturn's icy moons (2022) (0)
EXCITED STATES OF THE OZONE MOLECULE (1972) (0)
Theoretical Calculations of Silicon (100) Surface Reconstruction (1986) (0)
DFT based Neural Network Force Fields from Energy Decompositions – Supplemental Materials (2019) (0)
Theoretical Simulations of Surface Relaxation for Perovskite Titanates (2000) (0)
Quantum Monte Carlo/Hartree-Fock Hybrids (1997) (0)
GENERALIZED VALENCE BOND AND CONFIGURATION INTERACTION CALCULATIONS ON THE LOW-LYING STATES OF PEROXYL RADICALS (1973) (0)
GENERALIZED VALENCE BOND ORBITALS OF CYCLOPROPANE AND OTHER HYDROCARBONS (1971) (0)
CLASSICAL STOCIIAS'I'IC DIFFUSION THEORY FOR DESORI'TION FROM SOLID SURFACES (1983) (0)
Desorption Rates at Electrode/Electrolyte Interfaces (1984) (0)
THE THEORETICAL DETERMINATION OF THE $Li_{2} B^{1}\Pi_{u}$ POTENTIAL ENERGY CURVE (1972) (0)
MULTICONFIGURATION WAVEFUNCTIONS FOR THE $\Pi$-ELECTRON STATES OF ETHYLENE (1972) (0)
THE ORBITAL DESCRIPTION OF THE LOWER EXCITED STATES OF THE BH MOLECULE (1972) (0)
Solar Cells (2021) (0)
Hyperpolarizabilities of Push—Pull Polyenes Molecular Orbital and Valence-Bond Charge-Transfer Models (1995) (0)
EXCITED STATES OF MOLECULES THROUGH USE OF IMPROVED VIRTUAL ORBITALS (1971) (0)
Hydrogen-induced defect generation in amorphous SiO$_{2}$ (2005) (0)
Identifying Chemical Functionalities in Polymers for SO2 Detection using Molecular Modeling Tools (2006) (0)

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