Donald Truhlar
#12,168
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American chemist
Donald Truhlar's AcademicInfluence.com Rankings
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Chemistry
Donald Truhlar's Degrees
- PhD Chemistry California Institute of Technology
Why Is Donald Truhlar Influential?
(Suggest an Edit or Addition)According to Wikipedia, Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics. Early life, education, and early work Donald Gene Truhlar was born in Chicago on 27 February 1944 to John Joseph Truhlar and Lucille Marie Vancura, both of Czech ancestry. Truhlar received a B.A., from St. Mary's College of Minnesota , and a Ph. D., from Caltech , under Aron Kuppermann. He has been on the faculty of the University of Minnesota from 1969–present.
Donald Truhlar'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
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals (2008) (20201)
- Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. (2009) (9671)
- Density functionals with broad applicability in chemistry. (2008) (5115)
- A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. (2006) (3737)
- Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. (2006) (2859)
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
- Current status of transition-state theory (1983) (1636)
- Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. (1999) (1563)
- Density functional theory for transition metals and transition metal chemistry. (2009) (1329)
- Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions (2004) (1253)
- Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. (2005) (1091)
- Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table (2016) (1089)
- Variational Transition State Theory (1980) (1078)
- Adiabatic connection for kinetics (2000) (1074)
- Consistent van der Waals radii for the whole main group. (2009) (1018)
- Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries. (2010) (1010)
- Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states. (2006) (999)
- QM/MM: what have we learned, where are we, and where do we go from here? (2007) (980)
- How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations (2004) (891)
- Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. (2005) (875)
- Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions. (2008) (795)
- Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation (2011) (783)
- Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium (1996) (759)
- Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. (2006) (749)
- Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory. (2005) (698)
- Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation. (2011) (689)
- Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene (1993) (686)
- Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. (2005) (642)
- Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. (2006) (636)
- On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei (1979) (628)
- Applications and validations of the Minnesota density functionals (2011) (604)
- Quantum mechanical methods for enzyme kinetics. (2003) (600)
- Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012) (578)
- Conditions for the definition of a strictly diabatic electronic basis for molecular systems (1982) (567)
- Pairwise solute descreening of solute charges from a dielectric medium (1995) (560)
- Potential Energy Surfaces and Dynamics Calculations (1981) (548)
- Improved treatment of threshold contributions in variational transition-state theory (1980) (548)
- Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory (2003) (544)
- Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics (2004) (535)
- Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. (2012) (529)
- Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2 (1978) (494)
- M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics (2012) (489)
- Density Functionals for Noncovalent Interaction Energies of Biological Importance. (2007) (482)
- A universal approach to solvation modeling. (2008) (480)
- Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules (1985) (469)
- The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals (2008) (468)
- Minimally augmented Karlsruhe basis sets (2011) (458)
- Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. (2012) (446)
- Modeling the kinetics of bimolecular reactions. (2006) (446)
- Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. (2011) (444)
- Correction: MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions (2016) (425)
- OpenMolcas: From source code to insight. (2019) (421)
- Basis-set extrapolation (1998) (418)
- POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics (1992) (416)
- The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights. (2009) (409)
- Criterion of minimum state density in the transition state theory of bimolecular reactions (1979) (393)
- Ab initio effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons (1976) (392)
- Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide. (2007) (388)
- How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights (2001) (381)
- Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges. (2007) (379)
- Density functionals for inorganometallic and organometallic chemistry. (2005) (377)
- EXACT TUNNELING CALCULATIONS. (1971) (365)
- General parameterized SCF model for free energies of solvation in aqueous solution (1991) (364)
- Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules (1979) (361)
- Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. (2009) (359)
- Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (2010) (357)
- On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. (2010) (341)
- Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants. (2006) (339)
- Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. (2014) (333)
- SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. (2005) (333)
- Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions (1979) (328)
- A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3 (1987) (327)
- Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics (2005) (325)
- Approximations for the exchange potential in electron scattering (1975) (323)
- An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation (1992) (318)
- Mechanisms and free energies of enzymatic reactions. (2006) (309)
- How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals? (2008) (299)
- Computational electrochemistry: prediction of liquid-phase reduction potentials. (2014) (288)
- Density Functionals with Broad Applicability in Chemistry (2008) (288)
- An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics. (2012) (288)
- Symmetry numbers and chemical reaction rates (2007) (285)
- Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. (2006) (281)
- A simple approximation for the vibrational partition function of a hindered internal rotation (1991) (279)
- Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods. (2009) (274)
- MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids. (2016) (274)
- MODEL FOR AQUEOUS SOLVATION BASED ON CLASS IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS (1996) (270)
- NWChem: Past, present, and future. (2020) (269)
- A general small-curvature approximation for transition-state-theory transmission coefficients (1981) (261)
- Multiconfiguration Pair-Density Functional Theory. (2014) (261)
- Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics (2004) (257)
- Ab initio reaction paths and direct dynamics calculations (1989) (250)
- Reactive Scattering Cross Sections III: Quasiclassical and Semiclassical Methods (1979) (245)
- Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient. (2012) (245)
- Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions (1993) (242)
- Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations (1991) (239)
- Small Representative Benchmarks for Thermochemical Calculations (2003) (236)
- Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories. (2004) (236)
- Statistical thermodynamics of bond torsional modes (2000) (235)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry. (2011) (229)
- The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges (1996) (227)
- Variational Transition State Theory with Multidimensional Tunneling (2007) (225)
- Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound. (2008) (224)
- Aqueous Mg-Ion Battery Based on Polyimide Anode and Prussian Blue Cathode (2017) (222)
- AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution (1992) (222)
- Class IV charge models: A new semiempirical approach in quantum chemistry (1995) (220)
- Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals. (2014) (215)
- Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters. (2007) (212)
- Perspective: Kohn-Sham density functional theory descending a staircase. (2016) (210)
- Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. (2015) (210)
- Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H (1982) (205)
- Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3 (2003) (205)
- Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2 Reaction (1972) (203)
- SEMICLASSICAL TUNNELING CALCULATIONS (1979) (202)
- Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction Path Dynamics Methods (1999) (200)
- New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions (1998) (197)
- Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. (2010) (196)
- The incorporation of quantum effects in enzyme kinetics modeling. (2002) (196)
- Quasifree-scattering model for the imaginary part of the optical potential for electron scattering (1983) (196)
- Cerium Metal-Organic Framework for Photocatalysis. (2018) (195)
- Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. (2009) (194)
- Factors Affecting Competitive Ion−Molecule Reactions: ClO- + C2H5Cl and C2D5Cl via E2 and SN2 Channels (1996) (192)
- Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters (1991) (190)
- How well can new-generation density functional methods describe stacking interactions in biological systems? (2005) (189)
- Quantum mechanical continuum solvation models for ionic liquids. (2012) (189)
- Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics. (2007) (188)
- From Force Fields to Dynamics: Classical and Quantal Paths (1990) (187)
- Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution (2004) (186)
- History of H3 Kinetics (1976) (186)
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. (2017) (186)
- Resonances in electron-molecule scattering, van der Waals complexes, and reactive chemical dynamics (1984) (182)
- Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water. (2016) (182)
- Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl (1983) (181)
- Practical computation of electronic excitation in solution: vertical excitation model (2011) (180)
- Vibrationally adiabatic models for reactive tunneling (1982) (179)
- Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation. (2011) (178)
- Transition State Theory (1986) (178)
- Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions. (2008) (177)
- Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances. (2014) (177)
- Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals (2011) (175)
- Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules. (2008) (173)
- Non-Born-Oppenheimer molecular dynamics. (2006) (167)
- Assessment of Model Chemistries for Noncovalent Interactions. (2006) (165)
- A density functional that accounts for medium-range correlation energies in organic chemistry. (2006) (164)
- Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/ (2004) (164)
- Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase. (2003) (163)
- Incorporation of quantum effects in generalized-transition-state theory (1982) (161)
- Potential energy surfaces for polyatomic reaction dynamics (1987) (161)
- Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights. (2011) (161)
- Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules (1979) (160)
- The direct calculation of diabatic states based on configurational uniformity (2001) (159)
- Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance (2011) (159)
- Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases. (2006) (159)
- Comparative assessment of density functional methods for 3d transition-metal chemistry. (2006) (158)
- Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. (2012) (158)
- Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ) (1983) (158)
- Global ab initio ground-state potential energy surface of N4. (2013) (158)
- Carbon Tunneling from a Single Quantum State (2003) (156)
- A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions (1983) (156)
- Molecular Modeling of Environmentally Important Processes: Reduction Potentials (2004) (155)
- Introductory lecture: nonadiabatic effects in chemical dynamics. (2004) (154)
- Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations. (2005) (154)
- Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations. (2007) (154)
- Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent (1988) (153)
- Theoretical Chemistry Accounts (2001) (153)
- Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines (2000) (153)
- Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics (1999) (152)
- An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions. (2015) (152)
- Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3 (1990) (149)
- Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates (1995) (148)
- Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States (1972) (147)
- How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States? (2011) (147)
- Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory. (2008) (147)
- Generalized Born Solvation Model SM12. (2013) (146)
- Graphene‐Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium–Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides (2016) (145)
- Status and Challenges of Density Functional Theory (2020) (145)
- Investigation of the shape of the imaginary part of the optical-model potential for electron scattering by rare gases (1984) (145)
- Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution (1993) (144)
- The definition of reaction coordinates for reaction‐path dynamics (1991) (142)
- How well can density functional methods describe hydrogen bonds to pi acceptors? (2005) (142)
- Variational transition state theory: theoretical framework and recent developments. (2017) (142)
- Optimized Parameters for Scaling Correlation Energy (1999) (141)
- Multi-coefficient Gaussian-3 method for calculating potential energy surfaces (1999) (140)
- Extension of the platform of applicability of the SM5.42R universal solvation model (1999) (140)
- Attractive noncovalent interactions in the mechanism of grubbs second-generation Ru catalysts for olefin metathesis. (2007) (140)
- Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods (2008) (140)
- Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes (2002) (139)
- Parabolic tunneling calculations (1981) (137)
- Kinetics of hydrogen-transfer isomerizations of butoxyl radicals. (2010) (136)
- New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides. (2013) (136)
- A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons (1985) (135)
- Convex Arrhenius plots and their interpretation. (2001) (135)
- A Prototype for Graphene Material Simulation : Structures and Interaction Potentials of Coronene Dimers (2008) (135)
- Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose (1995) (134)
- Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. (2014) (134)
- Nonadiabatic Trajectories at an Exhibition (2000) (134)
- Finite difference boundary value method for solving one-dimensional eigenvalue equations (1972) (132)
- Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase (2001) (132)
- Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller-Plesset Perturbation Theory Energies for Large Water Clusters. (2007) (131)
- Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers. (2008) (131)
- Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics (2017) (130)
- Monte Carlo trajectories: Dynamics of the reaction F +D2 on a semiempirical valence-bond potential energy surface (1973) (129)
- Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect (1980) (129)
- Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (2002) (128)
- Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights (1986) (128)
- Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions (1995) (127)
- Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). (2015) (127)
- Efficient Diffuse Basis Sets for Density Functional Theory. (2010) (126)
- Potential energy surfaces for atom transfer reactions involving hydrogens and halogens (1971) (126)
- Infinite basis limits in electronic structure theory (1999) (125)
- Quantum Dynamics of Hydride Transfer in Enzyme Catalysis (2000) (124)
- Non-Born-Oppenheimer trajectories with self-consistent decay of mixing. (2004) (124)
- Combining Wave Function Methods with Density Functional Theory for Excited States. (2018) (123)
- Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics (2001) (121)
- Performance of Density Functional Theory and Møller-Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru. (2011) (121)
- PM3‐SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model (1992) (121)
- X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water. (2009) (120)
- Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. (2012) (119)
- Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution (1994) (119)
- L2 amplitude density method for multichannel inelastic and rearrangement collisions (1988) (119)
- Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 (2000) (118)
- Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries (1998) (117)
- Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis (2017) (117)
- On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X3 Jahn–Teller systems (1985) (116)
- Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions (1994) (116)
- The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods. (2005) (115)
- A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals. (2008) (115)
- Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory. (2012) (114)
- Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions (2000) (114)
- Variational transition state theory calculations for an atom--radical reaction with no saddle point: O+OH (1983) (112)
- Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity (2011) (112)
- Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations. (2006) (111)
- Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics (2004) (111)
- Generalized transition state theory in terms of the potential of mean force (2003) (111)
- Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential. (2013) (111)
- MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations (2000) (111)
- Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions (1970) (110)
- Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening. (2009) (110)
- Improved algorithm for corner-cutting tunneling calculations (2001) (110)
- H+H2 thermal reaction: a convergence of theory and experiment. (2003) (109)
- Valence bond theory for chemical dynamics (2007) (108)
- A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations (1995) (107)
- Non-empirical model for the imaginary part of the optical potential for electron scattering (1983) (106)
- Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation (2013) (105)
- Multireference Model Chemistries for Thermochemical Kinetics. (2008) (104)
- Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions. (2012) (103)
- Self-Interaction Error in Density Functional Theory: An Appraisal. (2018) (102)
- Solvent and secondary kinetic isotope effects for the microhydrated SN2 reaction of Cl-(H2O)n with CH3Cl (1991) (102)
- Thermochemical kinetics for multireference systems: addition reactions of ozone. (2009) (101)
- Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine. (2013) (101)
- Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations. (2005) (100)
- Interpolated Variational Transition-State Theory by Mapping (1998) (100)
- Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1) (2003) (100)
- The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field. (2008) (99)
- Revised M06 density functional for main-group and transition-metal chemistry (2018) (97)
- Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential (2007) (97)
- Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions (2004) (97)
- WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations (1984) (97)
- Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching. (2005) (96)
- Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics (2000) (96)
- Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals? (2015) (95)
- MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity (2012) (95)
- A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations (1987) (94)
- Simple perturbation theory estimates of equilibrium constants from force fields (1991) (94)
- Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering (1976) (94)
- Nearly Encounter-Controlled Reactions: The Equivalence of the Steady-State and Diffusional Viewpoints. (1985) (93)
- Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. (2005) (93)
- Direct Dynamics Method for the Calculation of Reaction Rates (1995) (93)
- Improved density functionals for water. (2005) (93)
- Dual-Level Reaction-Path Dynamics (the /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 .fwdarw. H2O + NH2 (1995) (93)
- An improved potential energy surface for F+H2→HF+H and H+H′F→HF+H′ (1985) (93)
- Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H (1982) (92)
- All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte. (2017) (92)
- Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules (2003) (92)
- Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions (2010) (92)
- Tests of semiclassical treatments of vibrational-translational energy transfer collinear collisions of helium with hydrogen molecules (1975) (90)
- Variational transition state theory calculations of the reaction rates of F with H2, D2, and HD and the intermolecular and intramolecular kinetic isotope effects (1985) (90)
- Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction (1999) (90)
- Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K (1993) (89)
- Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models (2010) (89)
- ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H (1986) (88)
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- Density functional approximations for charge transfer excitations with intermediate spatial overlap. (2010) (88)
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- Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling. (2014) (87)
- Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions (1979) (86)
- MULTI-COEFFICIENT CORRELATION METHOD FOR QUANTUM CHEMISTRY (1999) (86)
- DUAL-LEVEL DIRECT DYNAMICS CALCULATIONS OF THE REACTION RATES FOR A JAHN-TELLER REACTION : HYDROGEN ABSTRACTION FROM CH4 OR CD4 BY O(3P) (1998) (86)
- Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl (1990) (86)
- AN IMPROVED POTENTIAL ENERGY SURFACE FOR THE H2CL SYSTEM AND ITS USE FOR CALCULATIONS OF RATE COEFFICIENTS AND KINETIC ISOTOPE EFFECTS (1996) (85)
- Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose (1998) (85)
- Reaction-Path Dynamics in Redundant Internal Coordinates (1998) (84)
- Improved methods for semiempirical solvation models (1995) (84)
- Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds. (2013) (84)
- Calculation of vibrational excitation of N2 by electron impact at 5-50 eV using extended-basis-set Hartree-Fock wavefunctions (1981) (84)
- Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2 (1991) (83)
- Including Charge Penetration Effects in Molecular Modeling. (2010) (83)
- Consistent analytic representation of the two lowest potential energy surfaces for Li3, Na3, and K3 (1985) (82)
- Introduction to Molecular Dynamics and Chemical Kinetics (1996) (82)
- Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2 (2011) (82)
- Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions (1975) (81)
- Blind test of density-functional-based methods on intermolecular interaction energies. (2016) (81)
- The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations (2001) (80)
- Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen (1999) (80)
- Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields (2014) (80)
- Interpretation of the activation energy (1978) (80)
- Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP (2003) (79)
- MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential (2013) (79)
- Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations. (2008) (79)
- Dynamics of the Simplest Chlorine Atom Reaction: An Experimental and Theoretical Study (1996) (78)
- Global control of suprathreshold reactivity by quantized transition states (1991) (78)
- A natural decay of mixing algorithm for non-Born-Oppenheimer trajectories (2001) (77)
- Converged quantum mechanical calculation of the product vibration-rotation state distribution of the hydrogen atom + para-hydrogen reaction (1988) (77)
- Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions (1979) (77)
- Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations (2003) (77)
- Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles (2007) (77)
- New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures (2004) (77)
- Density functional solvation model based on CM2 atomic charges (1998) (77)
- Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (2003) (77)
- Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001). (2008) (76)
- Control of chemical reactivity by quantized transition states (1992) (76)
- Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl (1989) (76)
- Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2 (1981) (75)
- Nanothermodynamics of metal nanoparticles (2014) (75)
- Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical (1989) (75)
- Size-selective supramolecular chemistry in a hydrocarbon nanoring. (2007) (75)
- Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking. (2008) (74)
- Structure and reactivity in aqueous solution : characterization of chemical and biological systems (1994) (74)
- Optimization of vibrational coordinates, with an application to the water molecule (1982) (74)
- Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional. (2008) (74)
- Transition State Modeling for Catalysis (1999) (74)
- Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase. (2007) (73)
- Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. (2018) (73)
- A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents (1997) (73)
- Multicoefficient extrapolated density functional theory studies of pi...pi interactions: the benzene dimer. (2005) (73)
- Monte carlo methods in chemical physics (1999) (73)
- Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework. (2019) (73)
- Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution (1996) (73)
- Validation of electronic structure methods for isomerization reactions of large organic molecules. (2011) (73)
- Effects of the Pauli principle on electron scattering by open‐shell targets (1976) (73)
- General method for removing resonance singularities in quantum mechanical perturbation theory (1996) (72)
- Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions (1988) (72)
- Localized Gaussian wave packet methods for inelastic collisions involving anharmonic oscillators (1984) (72)
- Synthetic Access to Atomically Dispersed Metals in Metal-Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach (2016) (72)
- Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method (2004) (72)
- Legendre moment method for calculating differential scattering cross sections from classical trajectories with Monte Carlo initial conditions (1977) (71)
- Calculation of semiconductor band gaps with the M06-L density functional. (2009) (71)
- Importance of quartic anharmonicity for bending partition functions in transition-state theory (1979) (71)
- Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution (1997) (71)
- Embedded diatomics-in-molecules: a method to include delocalized electronic interactions in the treatment of covalent chemical reactions at metal surfaces (1989) (71)
- Test of variational transition state theory and the least-action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state (1985) (71)
- Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods. (2005) (70)
- Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation (2002) (70)
- Calculated product-state distributions for the reaction H + D2 → HD + D at relative translational energies 0.55 and 1.30 eV (1983) (70)
- Test of variational transition state theory with a large‐curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction‐path curvature: Cl+HCl, Cl+DCl, and Cl+MuCl (1983) (70)
- HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies. (2017) (70)
- The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study (2011) (70)
- Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models. (2012) (69)
- Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. (2016) (69)
- Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-). (2015) (69)
- Optimized calculations of reaction paths and reaction‐path functions for chemical reactions (1992) (69)
- Charge Model 4 and Intramolecular Charge Polarization. (2007) (68)
- Ab Initio chemical kinetics: Converged quantal reaction rate constants for the D + H2 system (1994) (68)
- The effect of a conical intersection on cross sections for collision‐induced dissociation (1988) (68)
- Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol (2014) (68)
- Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations (1985) (68)
- Global potential-energy surfaces for H2Cl (1989) (67)
- Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters. (2009) (67)
- Electrostatically Embedded Many-Body Expansion for Simulations. (2008) (67)
- Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase (2007) (67)
- Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensions (1982) (67)
- Electronic decoherence time for non-Born-Oppenheimer trajectories. (2005) (67)
- An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors (2016) (67)
- A Six-Body Potential Energy Surface for the SN2 Reaction ClN-(g) + CH3Cl(g) and a Variational Transition-State-Theory Calculation of the Rate Constant (1990) (66)
- The quenching of Na(3 2P) by H2: Interactions and dynamics (1982) (66)
- General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane (1995) (66)
- Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects (2003) (66)
- MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory (1993) (66)
- Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions. (2010) (65)
- Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br (1991) (65)
- Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method. (2004) (65)
- Molecular orbital theory calculations of aqueous solvation effects on chemical equilibria (1991) (65)
- QUANTUM MECHANICAL AND QUASICLASSICAL TRAJECTORY SURFACE HOPPING STUDIES OF THE ELECTRONICALLY NONADIABATIC PREDISSOCIATION OF THE A STATE OF NAH2 (1999) (65)
- Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. (2006) (65)
- Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential (2013) (64)
- Variational basis-set calculations of accurate quantum mechanical reaction probabilities (1987) (64)
- A Universal Organic Solvation Model. (1996) (64)
- Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2 (1997) (64)
- Phenomenological manifestations of large-curvature tunneling in hydride-transfer reactions (1986) (63)
- Deuterium kinetic isotope effects and their temperature dependence in the gas-phase S{sub N}2 reactions X{sup -} + CH{sub 3}Y {yields} CH{sub 3}X + Y{sup -} (X, Y = Cl, Br, I) (1995) (63)
- Chemical reaction thresholds are resonances (1991) (63)
- An experimentally based family of potential energy surfaces for hydride transfer between NAD+ analogs (1991) (63)
- Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds. (2011) (63)
- Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling (2001) (63)
- High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen. (2011) (63)
- Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers. (2008) (63)
- Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires. (2017) (63)
- Variational transition state theory without the minimum-energy path (1997) (63)
- Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam. (2006) (63)
- Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L. (2012) (62)
- How accurate are electronic structure methods for actinoid chemistry? (2011) (62)
- Generalized transition state theory. Canonical variational calculations using the bond energy-bond order method for bimolecular reactions of combustion products (1979) (62)
- Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation. (2016) (62)
- SCF CI calculations for vibrational eigenvalues and wavefunctions of systems exhibiting fermi resonance (1980) (62)
- Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods. (2012) (61)
- Supercomputer Research in Chemistry and Chemical Engineering (1987) (61)
- A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction (1993) (61)
- Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes. (2014) (61)
- Aggregation of alkyllithiums in tetrahydrofuran. (2007) (61)
- Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia (2007) (61)
- Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters (2004) (61)
- Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters. (2010) (60)
- Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H (1987) (60)
- How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points (2000) (60)
- Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies (2000) (60)
- What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights? (2012) (60)
- Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4 (1993) (60)
- Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures. (2018) (59)
- Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere (2018) (59)
- Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling. (2015) (59)
- Multipath variational transition state theory: rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radical. (2012) (59)
- Electrostatic component of solvation: Comparison of SCRF continuum models (2003) (59)
- Solvent-dependent transition states for decarboxylations. (2001) (59)
- Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst (2011) (58)
- What is the best semiclassical method for photochemical dynamics of systems with conical intersections (1998) (58)
- Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation. (2013) (58)
- Embedded-cluster model for the effect of phonons on hydrogen surface diffusion on copper (1986) (58)
- Reply to Comment on “A Universal Approach to Solvation Modeling” (2009) (58)
- Generalized born fragment charge model for solvation effects as a function of reaction coordinate (1989) (58)
- Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT. (2011) (57)
- Parametrized direct dynamics study of rate constants of h with CH4 from 250 to 2400 K (2002) (57)
- HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies (2017) (57)
- Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. (2017) (57)
- Potential energy surfaces for O + O2 collisions. (2017) (57)
- Quantum-dynamical characterization of reactive transition states (1991) (57)
- Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H (1988) (57)
- The potential energy surface for the F+H2 reaction as a function of bond angle in the saddle point vicinity (1986) (57)
- Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride (1994) (57)
- Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models. (2009) (56)
- Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval (2002) (56)
- Correlation and solvation effects on heterocyclic equilibria in aqueous solution (1993) (56)
- Free Energy Surface, Reaction Paths, and Kinetic Isotope Effect of Short-Chain Acyl-CoA Dehydrogenase (2003) (56)
- Classical S matrix: numerical applications to classically allowed chemical reactions (1974) (56)
- POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates (1987) (56)
- Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State. (2012) (56)
- Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations (2008) (55)
- An analytic representation of the six‐dimensional potential energy surface of hydrogen fluoride dimer (1988) (55)
- Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories (1975) (55)
- Quantum Mechanical Rate Coefficients for the Cl + H2 Reaction (1996) (55)
- Effect of rotational excitation on state-to-state differential cross sections : D+H2→HD+H (1990) (55)
- A SEMIEMPIRICAL QUANTUM MECHANICAL SOLVATION MODEL FOR SOLVATION FREE ENERGIES IN ALL ALKANE SOLVENTS (1995) (55)
- Inclusion of Quantum Mechanical Vibrational Energy in Reactive Potentials of Mean Force (2001) (55)
- Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase. (2003) (55)
- Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors. (2012) (54)
- Continuum Solvation Models: Classical and Quantum Mechanical Implementations (2007) (54)
- Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries (2018) (54)
- Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties. (2019) (54)
- Continuum Solvation Models (2002) (54)
- Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2). (1979) (54)
- Universal reaction field model based on ab initio Hartree–Fock theory (1998) (54)
- Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations. (2007) (54)
- Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges. (2009) (54)
- Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (1997) (53)
- Computational chemistry of polyatomic reaction kinetics and dynamics: the quest for an accurate CH5 potential energy surface. (2007) (53)
- Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies (2008) (53)
- PARAMETRIZED MODEL FOR AQUEOUS FREE ENERGIES OF SOLVATION USING GEOMETRY-DEPENDENT ATOMIC SURFACE TENSIONS WITH IMPLICIT ELECTROSTATICS (1997) (53)
- Potential energy surface of triplet N2O2. (2016) (53)
- A comparative study of potential energy surfaces for CH3+H2↔CH4+H (1987) (53)
- Reduced and quenched polarizabilities of interior atoms in molecules (2013) (52)
- Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals. (2012) (52)
- Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory. (2012) (52)
- Electronically nonadiabatic trajectories: Continuous surface switching II (2001) (52)
- Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants. (2010) (52)
- Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks (2019) (52)
- Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations. (2014) (51)
- Monte Carlo trajectories: Alignment of HBr rotational angular momentum as a function of scattering angle for the reaction H+Br2→HBr+Br (1977) (51)
- The interface of electronic structure and dynamics for reactions in solution (1998) (51)
- Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results. (2013) (51)
- Multidimensional transition state theory and the validity of Grote-Hynes theory (2000) (51)
- Ab Initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions (1986) (51)
- Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants. (2016) (51)
- Dissociation potential for breaking a CH bond in methane (1985) (51)
- Thermochemical kinetics of hydrogen-atom transfers between methyl, methane, ethynyl, ethyne, and hydrogen. (2007) (51)
- Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations. (2014) (51)
- Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics. (2015) (51)
- Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol. (2013) (51)
- Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals. (2005) (51)
- Quantum mechanical tunneling in methylamine dehydrogenase (2001) (51)
- Erratum: Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods (Journal of Physical Chemistry A (2005) 109A (2015-2016)) (2006) (50)
- Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K (1994) (50)
- Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights (2004) (50)
- Molecular modeling of complex chemical systems. (2008) (50)
- Potential energy surfaces of quintet and singlet O4. (2017) (50)
- Reaction rates of H(H2), D(H2), and H(D2) van der Waals molecules and the threshold behavior of the bimolecular gas‐phase rate coefficient (1989) (50)
- Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides. (2013) (50)
- omnisol: Fast Prediction of Free Energies of Solvation and Partition Coefficients (1998) (50)
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- Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation. (2008) (49)
- Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry (2019) (49)
- Improved canonical variational theory for chemical reaction rates. Classical mechanical theory and applications to collinear reactions (1980) (49)
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- Diabatization based on the dipole and quadrupole: the DQ method. (2014) (48)
- Reaction-path dynamics in curvilinear internal coordinates including torsions (1996) (48)
- Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. (2016) (48)
- Transition state theory for enzyme kinetics. (2015) (48)
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- Statistical Phase‐Space Theory of the Reaction C+ + D2 Including Threshold Behavior (1969) (48)
- An improved calculation of the transition state for the F + H2 reaction (1985) (48)
- The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H (1993) (48)
- MIDI! basis set for silicon, bromine, and iodine (1998) (48)
- Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces (1999) (48)
- What is the effect of variational optimization of the transition state on .alpha.-deuterium secondary kinetic isotope effects? A prototype: CD3H + H .dblarw. CD3 + H2 (1990) (47)
- The Gaussian-2 method with proper dissociation, improved accuracy, and less cost (1999) (47)
- Polarization Effects in Aqueous and Nonaqueous Solutions. (2007) (47)
- Ab initio calculations of the transition-state geometry and vibrational frequencies of the SN2 reaction of chloride with chloromethane (1989) (47)
- Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability. (2013) (47)
- Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction. (2004) (47)
- MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries (2018) (47)
- A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2→Na(3s 2S)+H2 or NaH+H (1992) (47)
- Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry. (2001) (47)
- Polarization of the nucleic acid bases in aqueous solution (1992) (47)
- Test of Variational Transition State Theory and Multidimensional Semiclassical Transmission Coefficient Methods against Accurate Quantal Rate Constants for H + H2/HD, D + H2, and O + H2/D2/HD, Including Intra- and Intermolecular Kinetic Isotope Effects (1986) (46)
- New method for estimating widths of scattering resonances from real stabilization graphs (1982) (46)
- Inclusion of nonequilibrium continuum solvation effects in variational transition state theory (1993) (46)
- Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4 (1998) (46)
- Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase. (2005) (46)
- Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory. (2011) (46)
- Converged three-dimensional quantum mechanical reaction probabilities and delay times for the F+H2 reaction on a potential energy surface with a realistic exit valley (1989) (46)
- Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K (1987) (46)
- Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3p state of sodium by hydrogen molecules (1994) (46)
- Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method (2004) (45)
- Role of a Modulator in the Synthesis of Phase-Pure NU-1000. (2017) (45)
- Converged three‐dimensional quantum mechanical reaction probabilities for the F+H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces (1991) (45)
- Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent (2001) (45)
- Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories. (2008) (45)
- Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory (2010) (45)
- What are the best affordable multi-coefficient strategies for calculating transition state geometries and barrier heights? (2002) (45)
- Erratum: Small representative benchmarks for thermochemical calculations (J. Phys. Chem. A (2003) 107A, (8997)) (2004) (45)
- Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. (2010) (44)
- Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more. (2013) (44)
- Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings (2000) (44)
- Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom. (2005) (44)
- Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction (1998) (44)
- Additions and Corrections - Incorporation of Quantum Effects in Generalized-Transition-State Theory (1983) (44)
- A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries (2019) (44)
- Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters. (2006) (44)
- Product state distributions for inelastic and reactive H + D2 collisions as functions of collision energy (1985) (44)
- Monte Carlo trajectory study of Ar+H2 collisions. II. Vibrational and rotational enhancement of cross sections for dissociation (1977) (44)
- Reactions of hydrogen atom with hydrogen peroxide. (2007) (43)
- Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. (2013) (43)
- The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry. (2011) (43)
- Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions (1980) (43)
- The role of collective solvent coordinates and nonequilibrium solvation in charge-transfer reactions (2001) (43)
- Reaction of SO2 with OH in the atmosphere. (2017) (43)
- Prediction of experimentally unavailable product branching ratios for biofuel combustion: the role of anharmonicity in the reaction of isobutanol with OH. (2014) (43)
- Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. (2017) (43)
- Potential energy surfaces of NaFH (1998) (43)
- The accuracy of second order perturbation theory for multiply excited vibrational energy levels and partition functions for a symmetric top molecular ion (1993) (43)
- The accuracy of the Pitzer-Gwinn method for partition functions of anharmonic vibrational modes (1981) (43)
- Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. (2010) (42)
- Screened Electrostatic Interactions in Molecular Mechanics. (2014) (42)
- Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies (2000) (42)
- Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations (2010) (42)
- Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions (1982) (42)
- Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics. (2008) (42)
- Predicting aqueous free energies of solvation as functions of temperature. (2006) (42)
- Improved potential energy surfaces for the reaction O(3P)+H2→OH+H (1988) (42)
- Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method. (2008) (42)
- Variational reaction path algorithm (1998) (42)
- What Causes Aqueous Acceleration of the Claisen Rearrangement (1992) (42)
- Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. (2016) (42)
- TESTING THE ACCURACY OF PRACTICAL SEMICLASSICAL METHODS: VARIATIONAL TRANSITION STATE THEORY WITH OPTIMIZED MULTIDIMENSIONAL TUNNELING (1998) (42)
- Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction. (2006) (42)
- Test of Bond-Order Methods for Predicting the Position of the Minimum-Energy Path for Hydrogen Atom Transfer Reactions (1972) (42)
- Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections. (2014) (41)
- A class IV charge model for molecular excited states (1999) (41)
- Non-Born-Oppenheimer molecular dynamics of Na...FH photodissociation. (2007) (41)
- Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate. (2016) (41)
- POTLIB 2001: A potential energy surface library for chemical systems☆ (2002) (41)
- The Importance of Ensemble Averaging in Enzyme Kinetics (2014) (41)
- Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system (2001) (41)
- Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol (2020) (41)
- Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm. (2010) (41)
- J. Chem. Educ. 2004, 81, 596–604 (2007) (41)
- PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. (2006) (41)
- Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc). (2013) (40)
- The Coupling of Electronically Adiabatic States in Atomic and Molecular Collisions (1981) (40)
- Estimation of higher‐order correlation effects on the potential energy surface for the F+H2 reaction in the saddle point vicinity (1987) (40)
- Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling (1989) (40)
- Degeneracy-corrected perturbation theory for electronic structure calculations (1995) (39)
- Solvation Model for Chloroform Based on Class IV Atomic Charges (1997) (39)
- Enhancement of the Reaction Cross Section of He+H2+→HeH++H by Vibrational Excitation of H2+ According to the Statistical Phase‐Space Theory (1972) (39)
- Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands (2011) (39)
- Computational Studies of Photocatalysis with Metal–Organic Frameworks (2019) (39)
- Mathematical Frontiers in Computational Chemical Physics (2012) (39)
- Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H (1983) (39)
- Explanation of the unusual temperature dependence of the atmospherically important OH + H(2)S --> H(2)O + HS reaction and prediction of the rate constant at combustion temperatures. (2007) (39)
- On the Upper Limits of Oxidation States in Chemistry. (2018) (39)
- Differential and integral cross sections for excitation of the 2(1)P state of helium by electron impact (1970) (39)
- Does DFT+U mimic hybrid density functionals? (2016) (39)
- Two new potential energy surfaces for the F+H2 reaction (1984) (39)
- Quasiclassical trajectory calculations compared to quantum mechanical reaction probabilities, rate constants, and activation energies for two different potential surfaces for the collinear reaction H2+I→ H+HI, including dependence on initial vibrational state (1978) (39)
- Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts. (2019) (39)
- Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase. (2007) (39)
- Charge Model 3: A class IV Charge Model based on hybrid density functional theory with variable exchange (2002) (39)
- Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins. (2010) (38)
- Effect of charge polarization on inelastic scattering - Differential and integral cross sections for excitation of the 2/super 1/S state of helium by electron impact. (1972) (38)
- Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000 (2017) (38)
- Importance of Quantum Effects for C−H Bond Activation Reactions (1997) (38)
- Reaction-path interpolation models for variational transition state theory (1983) (38)
- Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity. (2015) (38)
- Infinite‐order sudden approximation for rotational excitation of hydrogen molecules by electrons in the energy range 10–40 eV (1976) (38)
- Electron scattering by methane: Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials (1983) (38)
- Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction (1995) (38)
- Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. (2017) (38)
- Phase space prediction of product branching ratios: canonical competitive nonstatistical model. (2009) (38)
- Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. (2009) (38)
- Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential. (2012) (38)
- More reliable partial atomic charges when using diffuse basis sets (2002) (38)
- Vibrational energy transfer and an improved information-theoretic moment method. Comparison of the accuracy of several methods for determining state-to-state transition probabilities from quasiclassical trajectories (1981) (38)
- Close-coupling calculations of differential cross sections for elastic scattering and rotational excitation of hydrogen molecules by electrons at 10 and 40 eV. [10 to 40 eV, polarization] (1976) (38)
- Nanosolids, slushes, and nanoliquids: characterization of nanophases in metal clusters and nanoparticles. (2008) (38)
- Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces (1985) (37)
- Model space diabatization for quantum photochemistry. (2015) (37)
- Mixing of ionic and covalent configurations for sodium hydride, potassium hydride, and hydromagnesium(1+). Potential energy curves and couplings between molecular states (1975) (37)
- Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations (2000) (37)
- Universal solvation model based on conductor‐like screening model (2000) (37)
- Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization (2018) (37)
- A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies (2001) (37)
- Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model (1981) (37)
- Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization (2017) (37)
- Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule (1972) (37)
- Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations (2002) (37)
- Exact quantum mechanical reaction probabilities and rate constants for the isotopic collinear H+H2 reactions (1973) (37)
- Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces. (2017) (37)
- Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4. (2014) (37)
- New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system (1982) (37)
- A study of the ground and excited states of Al3 and Al3(-). II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy. (2009) (37)
- Quantum mechanical force field for water with explicit electronic polarization. (2013) (37)
- Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals. (2009) (37)
- Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. (2013) (37)
- Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study (2001) (37)
- Potential Energy Surfaces (2003) (36)
- Electron scattering by nitrogen molecules: Theory and application to elastic scattering and rotational excitation at 30-75 eV (1976) (36)
- Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry. (2018) (36)
- Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT. (2018) (36)
- Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate. (2013) (36)
- Electron scattering by molecules with and without vibrational excitation. IV - Elastic scattering and excitation of the first vibrational level for N2 and CO at 20 eV. (1972) (36)
- Quantum mechanical and crossed beam study of vibrational excitation of N2 by electron impact at 30–75 eV (1977) (36)
- Improved parametrization of diatomics‐in‐molecules potential energy surface for Na(3p 2P)+H2 → Na(3s 2S)+H2 (1983) (36)
- Quantum Photochemistry. The Competition between Electronically Nonadiabatic Reaction and Electronic-to-Vibrational, Rotational, Translational Energy Transfer in Br Collisions with H (1995) (35)
- Converged quantum dynamics calculations for the F+H2 reaction on the well‐studied M5 potential‐energy surface (1989) (35)
- Monte Carlo trajectories: The reaction H + Br2 → HBr + Br (1974) (35)
- Complex optical potential model for electron–molecule scattering, elastic scattering, and rotational excitation of H2 at 10–100 eV (1984) (35)
- Unexpected "Spontaneous" Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles. (2020) (35)
- A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries. (2012) (35)
- Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes (2002) (35)
- Stereochemistry of eudesmane cation formation during catalysis by aristolochene synthase from Penicillium roqueforti. (2008) (35)
- Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals (2013) (35)
- Thermal and state‐selected rate constant calculations for O(3p) + H2 → OH + H and isotopic analogs (1986) (35)
- Steric effects and solvent effects on SN2 reactions. (2009) (35)
- Coupled quasidiabatic potential energy surfaces for LiFH (2002) (35)
- Erratum: Electron Scattering by H2 with and without Vibrational Excitation. I. Quantum‐Mechanical Theory (1970) (35)
- Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. (2015) (35)
- Quantized dynamical bottlenecks and transition state control of the reaction of D with H2: Effect of varying the total angular momentum (2000) (35)
- Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum (1976) (35)
- Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4 → C2H5 (1999) (35)
- Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble (1991) (34)
- Tests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reaction (2002) (34)
- Calculation of reaction rates and kinetic isotope effects for dissociative chemisorption of H2 and D2 on Ni(100), Ni(110), and Ni(111) surfaces (1989) (34)
- The effect of Wigner singularities on low‐temperature vibrational relaxation rates (1985) (34)
- Dual Lithiophilic Structure for Uniform Li Deposition. (2019) (34)
- Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. (2018) (34)
- Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations. (2004) (34)
- Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2 (1986) (34)
- Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogen (1985) (34)
- Convergence of L2 methods for scattering problems (1987) (34)
- Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. (2017) (34)
- Homogeneous nucleation with magic numbers: aluminum. (2009) (34)
- Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions (2013) (34)
- Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II (2011) (34)
- The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimer (1986) (34)
- How well can new-generation density functionals describe protonated epoxides where older functionals fail? (2007) (33)
- Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity. (2012) (33)
- Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments. (2012) (33)
- Potential energy surface of triplet O4. (2018) (33)
- Benchmark Ab initio calculations of the barrier height and transition-state geometry for hydrogen abstraction from a phenolic antioxidant by a peroxy radical and its use to assess the performance of density functionals (2012) (33)
- Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs (1980) (33)
- Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules? (2017) (33)
- Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H2O+H (1985) (33)
- Global triplet potential energy surfaces for the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction. (2016) (33)
- Bond-distance and bond-angle constraints in reaction-path dynamics calculations (1993) (33)
- Quasiclassical trajectory calculations and quantal wave packet calculations for vibrational energy transfer at energies above the dissociation threshold (1980) (33)
- The DQ and DQΦ electronic structure diabatization methods: Validation for general applications. (2016) (33)
- Potential energy surfaces and dynamics calculations for chemical reactions and molecular energy transfer (1981) (32)
- The final state and velocity distribution of the reaction D+H2→HD+H as a function of scattering angle (1988) (32)
- On the multidimensional surface intersection problem and classical trajectory surface hopping (1986) (32)
- Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling. (2012) (32)
- The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy (1998) (32)
- Surface diffusion of hydrogen on copper: the effect of phonon-adsorbate coupling on the diffusion rate (1987) (32)
- Importance of long-range forces and short-range forces in electron scattering: Elastic scattering by N2 at 10 and 30 eV (1973) (32)
- Geometry Optimization with an Infinite Basis Set (1999) (32)
- How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms? (2012) (32)
- Singlet−Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes (1997) (32)
- Theoretical calculation of reduction potentials (2015) (32)
- Electron scattering by N2 at 5 and 10 eV: Rotational–vibrational close‐coupling calculations and crossed beam studies of vibrational excitation (1976) (32)
- Comment on Enhancement of the Reaction Cross Section of He+H2+→ HeH++H by Vibrational Excitation of H2+ and the Treatment of Nuclear Spin by the Statistical Phase‐Space Theory (1972) (32)
- Parameters for scaling the correlation energy of the bonds Si-H, P-H, S-H, and Cl-H and application to the reaction of silyl radical with silane (1989) (32)
- Adiabatic states derived from a spin-coupled diabatic transformation: semiclassical trajectory study of photodissociation of HBr and the construction of potential curves for LiBr+. (2008) (32)
- Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln with n ) 2-60 (2007) (32)
- Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane. (2009) (31)
- Coupled-surface investigation of the photodissociation of NH3(A): effect of exciting the symmetric and antisymmetric stretching modes. (2009) (31)
- Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models (2000) (31)
- A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations (1988) (31)
- Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes. (2016) (31)
- Critical properties of aluminum. (2006) (31)
- Surface diffusion of H, D, and T on a metal surface: The role of metal motions in the kinetic isotope effects (1988) (31)
- Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics (1991) (31)
- How well does microsolvation represent macrosolvation? A test case: Dynamics of decarboxylation of 4-pyridylacetic acid zwitterion (2002) (31)
- Chemical Reaction Theory: Summarizing Remarks (1998) (31)
- Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H (1990) (31)
- Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research (2019) (31)
- Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O. (2016) (31)
- The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry (2010) (31)
- Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces (1993) (31)
- An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials (1984) (31)
- Single-root, real-basis-function method with correct branch-point structure for complex resonances energies (1984) (31)
- Direct-Mode Chemical Reactions II: Classical Theories (1979) (31)
- Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. (2013) (31)
- Completely L2 Golden Rule method for resonance energies and widths (1987) (30)
- Structural distortion of CH3I in an ion-dipole precursor complex (1994) (30)
- Prediction of soil sorption coefficients using a universal solvation model (2000) (30)
- Direct calculation of the reactive transition matrix by L2 quantum mechanical variational methods with complex boundary conditions (1989) (30)
- Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution (1998) (30)
- Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)] (2014) (30)
- A more accurate potential energy surface and quantum mechanical cross section calculations for the F + H2 reaction. Chem. Phys. Letters 213 (1993) 10 (1994) (30)
- Analytic potential energy functions for simulating aluminum nanoparticles. (2005) (30)
- High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations. (2005) (30)
- Quantum-mechanical and experimental study of the excitation of the 2 $sup 1$P state of He by electron impact at 29 to 40 eV (1973) (30)
- Effect of Hydration and Dimerization of the Formamidine Rearrangement (1991) (30)
- MOLECULAR MODELING OF COMBUSTION KINETICS. THE ABSTRACTION OF PRIMARY AND SECONDARY HYDROGENS BY HYDROXYL RADICAL (1997) (30)
- Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters. (2008) (30)
- Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D (1980) (29)
- Electron scattering by H2 with and without vibrational excitation. III. Experimental and theoretical study of inelastic scattering (1970) (29)
- Conical intersections and semiclassical trajectories: comparison to accurate quantum dynamics and analyses of the trajectories. (2005) (29)
- Lateral confinement of image electron wave function by an interfacial dipole lattice (2003) (29)
- Polarized Molecular Orbital Model Chemistry. II. The PMO Method. (2011) (29)
- Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects. (2013) (29)
- Spectroscopic analysis of transition state energy levels: Bending–rotational spectrum and lifetime analysis of H3 quasibound states (1989) (29)
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- Intermediate coupling probability matrix approach to chemical reactions. Dependence of the reaction cross section for potassium + hydrochloric acid .far. potassium chloride + hydrogen on initial translational and vibrational energy (1975) (29)
- Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions (1985) (29)
- Additions and Corrections - Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules (1983) (29)
- The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions (1979) (29)
- Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms. (2014) (29)
- Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis (1999) (29)
- Separated-pair approximation and separated-pair pair-density functional theory (2015) (29)
- Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7 (2016) (29)
- Modeling the Kinetics of Bimolecular Reactions (2007) (29)
- Ab initio treatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupled‐channel scattering equations in electronically adiabatic representations (1981) (29)
- Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations. (2006) (29)
- Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory. (2008) (29)
- Exact quantum mechanical reaction probabilities for the collinear H + H2 reaction on a porter-karplus potential energy surface☆ (1973) (29)
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- Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes† †Electronic supplementary information (ESI) available: Absolute energies in hartrees, timings, geometry comparison, and Cartesian coordinates. See DOI: 10.1039/c8sc (2018) (28)
- The structure of silica surfaces exposed to atomic oxygen (2013) (28)
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- Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals. (2011) (28)
- Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces. (2019) (28)
- Analytic Gradients for Complete Active Space Pair-Density Functional Theory. (2017) (28)
- A New Potential Energy Surface for H2Br and Its Use To Calculate Branching Ratios and Kinetic Isotope Effects for the H + HBr Reaction (1995) (28)
- Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene. (2008) (28)
- Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer (1998) (28)
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- Oxidation State 10 Exists. (2016) (28)
- The importance of polarization for electron scattering in the intermediate energy region (1971) (28)
- Predicting adsorption coefficients at air-water interfaces using universal solvation and surface area models (2004) (28)
- Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies (2001) (28)
- Quasiclassical trajectory (and variational transition state theory) study of the rates and temperature‐dependent activation energies of the reactions Mu+H2 (completely thermal) and H, D, and Mu+H2 (v=0, j=2) (1983) (28)
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- A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms. (2005) (27)
- Monte Carlo trajectory study of Ar + H2 collisions: Master-equation simulation of a 4500 K shock wave experiment with thermal rotation (1979) (27)
- Quantum dynamics of chemical reactions by converged algebraic variational calculations (1990) (27)
- Variational transition-state theory and multidimensional tunneling for simple and complex reactions in the gas phase, solids, liquids, and enzymes (2005) (27)
- Reaction‐path analysis of the tunneling splitting in fluxional molecules: Application to the degenerate rearrangement of hydrogen fluoride dimer (1986) (27)
- A separable rotation approximation for the calculation of chemical reaction rates (1993) (27)
- State‐to‐state cross sections for electron impact on N2. Close coupling and polarized Born calculations for rotational and vibrational excitation and pure elastic scattering at nonresonant energies (1979) (27)
- Improved coefficients for the scaling all correlation and multi-coefficient correlation methods (1999) (27)
- Are Molecular Orbitals Delocalized (2012) (27)
- Large tunneling effects in the migration of chemisorbed hydrogen on a metal (1985) (27)
- Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase. (2002) (27)
- Molecular modeling of solvation. Cl−(D2O) (1991) (27)
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- Evaluation of dynamical approximations for calculating the effect of vibrational excitation on reaction rates. O+H2(n=0,1)↔OH(n=0,1)+H (1986) (27)
- Quantum mechanical interference effects on vibrational excitation in the reaction D+H2→HD+H: delay times and dependence of the vibrational enhancement on angular momentum (1989) (27)
- Semiclassical exchange approximation for inelastic electron scattering (1978) (27)
- Semiclassical self-consistent-field method for reactive resonances (1982) (26)
- Semiclassical vibrationally adiabatic model for resonances in reactive collisions (1982) (26)
- Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange (2005) (26)
- Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths: (H,D)+H’Br→(H,D)Br+H’ (1989) (26)
- Projection operator method for geometry optimization with constraints (1991) (26)
- Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl (1992) (26)
- Sensitivity of molecular dynamics simulations to the choice of the X‐ray structure used to model an enzymatic reaction (2004) (26)
- Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all J (1989) (26)
- Effect of bending potential on calculated product‐state distributions for the reaction H+D2 → HD+D (1985) (26)
- High-energy state-to-state quantum dynamics for D+H2 (v=j=1) → HD (v′=1, j′) + H (1992) (26)
- Effect of steps and surface coverage on rates and kinetic isotope effects for reactions catalyzed by metallic surfaces: Chemisorption of hydrogen on Ni (1990) (26)
- Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation (2018) (26)
- Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2 →HCl + Cl (1976) (26)
- Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation. (2016) (26)
- MC-PDFT can calculate singlet-triplet splittings of organic diradicals. (2018) (26)
- Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518] (2002) (26)
- What Controls Partitioning of the Nucleic Acid Bases between Chloroform and Water (1997) (26)
- Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set (2005) (26)
- Quantum free‐energy calculations: Optimized Fourier path‐integral Monte Carlo computation of coupled vibrational partition functions (1992) (26)
- A high‐barrier potential energy surface for F+H2→HF+H (1985) (26)
- Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures. (2005) (25)
- Correlation balance in basis sets for electronic structure calculations (1987) (25)
- Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment. (2007) (25)
- Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni (2020) (25)
- Reaction path power series analysis of NH3 inversion (1990) (25)
- Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. (2018) (25)
- Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges (1999) (25)
- Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion. (2017) (25)
- A comparative analysis of variational methods for inelastic and reactive scattering (1990) (25)
- Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. 82, 2418 (1985)] (1986) (25)
- VBSM: a solvation model based on valence bond theory. (2008) (25)
- Density functional study of methyl radical association kinetics. (2008) (25)
- Vibrational Energy Transfer and Collision-Induced Dissociation in O+O2 Collisions (2019) (25)
- Test of variational transition state theory against accurate quantal results for a reaction with very large reaction‐path curvature and a low barrier (1984) (25)
- Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments (2004) (25)
- Molecular quantum well at the C60/Au (111) interface (2006) (25)
- Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states (1984) (25)
- Multiparticle Quantum Scattering with Applications to Nuclear Atomic and Molecular Physics (1997) (25)
- Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane. (2012) (25)
- A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics. (2007) (24)
- On the nonexistence of strictly diabatic molecular electronic bases (2000) (24)
- Reaction-path hamiltonian model of partial widths for vibrationally elastic and inelastic decay of adiabatically trapped reactive resonances (1984) (24)
- Narrow Subthreshold Quantum Mechanical Resonances in the Li + HF → H + LiF Reaction† (2003) (24)
- Analysis of the resonance in H+D2→HD (ν′=3) + D (2000) (24)
- Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals (2015) (24)
- Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000)] (2004) (24)
- State-selected reaction of muonium with vibrationally excited H 2 (2012) (24)
- Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene. (2017) (24)
- Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state‐to‐state partial cross sections at low total angular momentum for the reaction D+H2→HD+H (1989) (24)
- Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections. (2017) (24)
- Propagation method for the solution of the arrangement-channel coupling equations for reactive scattering in three dimensions (1987) (24)
- Nonequilibrium effects in chemical kinetics. Straight-line paths for homonuclear diatomic dissociation-recombination process (1983) (24)
- Use of semiclassical collision theory to compare analytic fits to the interaction potential for vibrational excitation of H2 by He (1975) (24)
- Transition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization (2016) (24)
- Parametrization of a Universal Solvation Model for Molecules Containing Silicon (2002) (23)
- Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution (1999) (23)
- Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent. (2002) (23)
- Application of the statistical phase space theory to reactions of atomic hydrogen with deuterium halides (1969) (23)
- Entropic contributions to free energies of solvation (1994) (23)
- Monte Carlo trajectory study of Ar+H2 collisions: Thermally averaged vibrational transition rates at 4500 °K (1979) (23)
- Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection (1993) (23)
- Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories (2007) (23)
- Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm + Aln−m ↔ Aln with n = 2−60 and m = 1−8 (2008) (23)
- Accurate dipole moments from Hartree-Fock calculations by means of class IV charges (1999) (23)
- Electron Scattering by H2 with and without Vibrational Excitation. II. Experimental and Theoretical Study of Elastic Scattering (1970) (23)
- Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state. (2010) (23)
- Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme. (2015) (23)
- Erratum to "Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ". [J. Chem. Theory Comput. 5, 1197-1202 (2009)]. (2009) (23)
- Calculation of thermal rate coefficients from the quantum flux autocorrelation function: Converged results and variational quantum transition state theory for O+HD ⇆ OD+H and O+HD ⇆ OH+D (1991) (23)
- Erratum: “Statistical thermodynamics of bond torsional modes” [J. Chem. Phys. 112, 1221 (2000), 121, 7036 (E) (2004)] (2006) (23)
- Variational reactive scattering calculations: computational optimization strategies (1991) (23)
- Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method (2000) (23)
- Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes (2018) (23)
- M06-SX screened-exchange density functional for chemistry and solid-state physics (2020) (23)
- Resonance state approach to quantum mechanical variational transition state theory (1992) (22)
- Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. (2017) (22)
- Computed bond energies and vibrational frequencies for ClHCl, BrHBr, and IHI, including isotope effects and anharmonicity (1972) (22)
- Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods. (2017) (22)
- Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium Dimer. (2014) (22)
- Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H (1999) (22)
- Wigner distribution trajectory method for collision induced dissociation (1982) (22)
- Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases. (2009) (22)
- Application of variational transition-state theory and the unified statistical model to H + Cl/sub 2/. -->. HCl + Cl (1980) (22)
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- Close-coupling calculations with an INDOX/1s static potential, semiclassical exchange, and a semi-empirical polarisation potential for electron-CO2 elastic scattering and rotational excitation (1979) (22)
- Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4). (2008) (22)
- Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals. (2019) (22)
- Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters (2015) (22)
- Oscillators with quartic anharmonicity: Approximate energy levels (1971) (22)
- Generalized valence‐bond investigation of the reaction H+Br2 →HBr+Br (1978) (22)
- Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical (2018) (21)
- Monte Carlo trajectory study of Ar+H2: Vibrational selectivity of dissociative collisions at 4500°K and the characteristics of dissociation under equilibrium conditions (1979) (21)
- Vibrational matrix elements of the quadrupole moment functions of H2, N2 and CO† (1972) (21)
- Multilevel geometry optimization (2000) (21)
- Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N4. (2020) (21)
- Semiclassical reaction‐path methods applied to calculate the tunneling splitting in ammonia (1985) (21)
- Application of the Statistical Phase‐Space Theory to the Reaction K+HCl→KCl+H and to Inelastic Scattering (1971) (21)
- HLE17: An Efficient Way To Predict Band Gaps of Complex Materials (2019) (21)
- The H + D2 reaction: Quasiclassical simulation of nascent HD ro-vibrational state distributions under experimentally probed high-energy conditions (1989) (21)
- Assessment and validation of density functional approximations for iron carbide and iron carbide cation. (2013) (21)
- Model potentials for electron scattering: Converged close coupling calculations for the differential cross section for e−N2 at 30–50 eV (1978) (21)
- The calculation of highly excited bound‐state energy levels for a triatomic molecule by using three‐arrangement basis sets and contracted basis functions (1991) (21)
- The effects of steps, coupling to substrate vibrations, and surface coverage on surface diffusion rates and kinetic isotope effects: Hydrogen diffusion on Ni (1990) (21)
- Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians (2004) (21)
- Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates. (2014) (21)
- Energy Transfer through Exciplex Funnel States (1993) (21)
- Stabilization calculations of resonance energies for chemical reactions (1982) (21)
- Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states? (1999) (21)
- How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+? (2017) (21)
- Erratum: On the determination of Born-Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei (J. Chem. Phys. 70, 2284 (1979)) (1983) (21)
- Entropic Effects on the Dynamical Bottleneck Location and Tunneling Contributions for C2H4 + H → C2H5: Variable Scaling of External Correlation Energy for Association Reactions (1998) (21)
- Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl-H-H reaction system (1981) (21)
- Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions. (2010) (21)
- Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity. (2017) (21)
- Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2 (1997) (21)
- Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole. (2017) (21)
- Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions. (2012) (21)
- Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? (2017) (21)
- Tests of second-generation and third-generation density functionals for thermochemical kineticsy (2004) (20)
- Rotationally and orbitally adiabatic basis sets for electron-molecule scattering (1978) (20)
- Ab initio calculation of the vibrational energy transfer rate of H 2 in Ar using Monte Carlo classical trajectories and the forced quantum oscillator model (1978) (20)
- A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects. (2008) (20)
- Finite-difference boundary-value method for determination of resonance widths in atomic collisions☆ (1974) (20)
- Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal. (2012) (20)
- Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory. (2020) (20)
- Quasiclassical trajectory calculation of the state‐specified differential cross sections and opacity functions for F+H2 → HF(v′)+H (1982) (20)
- A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method (2000) (20)
- Analytic Potential Energy Functions for Aluminum Clusters (2004) (20)
- Correction. Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions (1979) (20)
- A converged full-dimensional calculation of the vibrational energy levels of (HF) 2 (1994) (20)
- Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error. (2017) (20)
- Reaction‐path analysis of the effect of monomer excitation on the tunneling splitting of the hydrogen fluoride dimer (1989) (20)
- Comparison of theoretical and experimental differential cross sections for the H+D2 reaction (1994) (20)
- SCF treatment of charge polarization effects in intermediate-energy electron scattering calculations with applications to N2. [Self Consistent Field] (1979) (20)
- Ab initio SCF probabilities and electron-molecule adiabatic polarisation potentials. I. H2 (1979) (20)
- Ab initio self-consistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III. N 2 (1979) (20)
- Dependence of reaction attributes, including differential cross sections and resonance features, on changes in the potential energy surface for the F+D2 reaction (1984) (20)
- New approaches to the quantum-mechanical treatment of charge polarization in intermediate-energy electron scattering (1980) (20)
- Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory (2016) (19)
- Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. (2013) (19)
- Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions. (2015) (19)
- Third body efficiencies for collision‐induced dissociation of diatomics. Rate coefficients for H+H2→3H (1983) (19)
- Quantum Mechanical Threshold Resonances for Unsymmetric Potential Energy Barriers (1995) (19)
- Modeling free energies of solvation in olive oil. (2008) (19)
- Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical. (2015) (19)
- The Representation and use of Potential Energy Surfaces in the Wide Vicinity of a Reaction Path for Dynamics Calculations on Polyatomic Reactions (1986) (19)
- Rotational excitation of hydrogen molecules by collisions with hydrogen atoms. [interstellar gas energetics] (1979) (19)
- Thermochemical kinetic analysis of tunneling and the incorporation of tunneling contributions in thermochemical kinetics (1989) (19)
- Correlated capped subsystem calculations as a way to include electron correlation locally: a test for substituent effects on bond energies (1996) (19)
- Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer. (2012) (19)
- Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions (1992) (19)
- Quantum mechanical reaction rate constants by vibrational configuration interaction: the OH + H2->H2O + H reaction as a function of temperature. (2005) (19)
- New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules. (2005) (19)
- Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model. (2013) (19)
- Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations. (2011) (19)
- Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry. (2013) (19)
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- Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K (1981) (18)
- A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions. (2012) (18)
- Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory (1981) (18)
- The Concept of Resonance (2007) (18)
- Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals (1993) (18)
- Embedded Diatomics-in-Molecules Potential Energy Function for Methyl Radical and Methane on Nickel Surfaces (1998) (18)
- Army ants tunneling for classical simulations (2014) (18)
- Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998 (1999) (18)
- Rearrangement collisions: Effect of core terms, nonorthogonality, and conservation of particle flux on approximate theories (1968) (18)
- Tests of the quasiclassical trajectory cross-correlation moment method against accurate quantum dynamics for V-V energy transfer in HF-HF collisions (1983) (18)
- Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2 reaction (2015) (18)
- Electron–molecule scattering at intermediate energy. Centrifugal‐dominant channel decoupling and the INDOX polarized SCF model applied to N2 at 50 eV (1979) (18)
- A direct test of the vibrationally adiabatic theory of chemical reactions (1973) (18)
- State-to-state cross sections for elastic and inelastic electron scattering by N2 at 20-35 eV, including resonant enhancement of vibrational excitation (1980) (18)
- Rapid convergence of discrete-basis representations of the amplitude density for quantal scattering calculations (1986) (18)
- Optimizing the performance of the multiconfiguration molecular mechanics method. (2006) (18)
- Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems. (2012) (18)
- Accuracy of the energy‐corrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar (1986) (18)
- Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms. (2017) (18)
- A quasiclassical trajectory study of the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction. (2016) (18)
- Comment on "More accurate generalized gradient approximation for solids" (2008) (18)
- Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. (2017) (18)
- Reduced Mass in the One-Dimensional Treatment of Tunneling (2003) (18)
- Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity. (2012) (18)
- Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations. (2016) (18)
- Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz Exposed to Atomic and Molecular Oxygen (2015) (18)
- Vibrational excitation in CO by electron impact in the energy range 10-90 eV. (1972) (18)
- Size-Dependent Ligand Quenching of Ferromagnetism in Co3(benzene)n+ Clusters Studied with X-ray Magnetic Circular Dichroism Spectroscopy. (2016) (18)
- Obtaining the right orbitals is the first step to calculating accurate binding energies for Cu + ion (2002) (17)
- Test of trajectory calculations against quantum mechanical state-to-state and thermal collinear reaction rates for H + Cl2 → HCl + Cl (1979) (17)
- Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra. (2017) (17)
- Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4 (2014) (17)
- Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD (1989) (17)
- 2?* Calculations of Accurate Quantal-dynamical Reactive Scattering Transition Probabilities and their Use to test Semiclassical Applications (1987) (17)
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- State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound. (2019) (7)
- Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries (2017) (7)
- Time-dependent wavepacket algorithm for inelastic molecule-molecule scattering (1991) (7)
- Many-body tight-binding model for aluminum nanoparticles (2005) (7)
- Partial Ionic Character beyond the Pauling Paradigm: Metal Nanoparticles (2014) (7)
- Computational chemistry (2000) (7)
- Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules (2011) (7)
- Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. (2019) (7)
- The effect of transition-state bond angle on vibrational energy release in chemical reactions (1985) (7)
- Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence. (2021) (7)
- The importance of isotope-dependent transmission coefficients in calculating low-temperature isotope effects (1977) (7)
- Die photochemische Bildung des Chlorwasserstoffs - Dynamics of Cl + H2 ⇌ HCl + H on a new potential energy surface: The photosynthesis of hydrogen chloride revisited 100 years after Max Bodenstein (1996) (7)
- Infrared absorption line strengths of the Na⋯FH van der Waals molecule (1999) (7)
- How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems? (2021) (7)
- A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory. (2020) (7)
- Solvation Modeling in Aqueous and Nonaqueous Solvents. New Techniques and a Reexamination of the Claisen Rearrangement. (1995) (7)
- Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. (2018) (7)
- Dispersion-equation approach to obtaining polarization potentials for quantum-mechanical electron-scattering calculations (1983) (7)
- Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent. (2009) (7)
- Direct dynamics of a large complex hydrocarbon reaction system: The reaction of OH with exo-tricyclodecane (the main component of Jet Propellant-10) (2020) (7)
- Anab initio potential energy surface and dynamics calculations for vibrational excitation of I2 by He (1985) (7)
- Conservation of Angular Momentum in Direct Nonadiabatic Dynamics. (2020) (7)
- Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. (2012) (7)
- Salt-rich solid electrolyte interphase for safer high-energy-density Li metal batteries with limited Li excess. (2020) (7)
- Erratum: Monte Carlo trajectory and master equation simulation of the nonequilibrium dissociation rate coefficient for Ar+H2→Ar+2H at 4500 K [J. Chem. Phys. 86, 2697 (1987)] (1992) (7)
- Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters. (2014) (7)
- State-selected chemical reaction dynamics at the S matrix level - Final-state specificities of near-threshold processes at low and high energies (1992) (7)
- Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles. (2007) (7)
- Excitation spectra of retinal by multiconfiguration pair-density functional theory. (2018) (7)
- Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems (2019) (7)
- Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms † (2018) (7)
- Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling. (2009) (7)
- Exact quantum dynamics and tests of the distorted-wave approximation for the O(3P)+ HD reaction (1990) (7)
- Erratum: "What is the best semiclassical method for photochemical dynamics of systems with conical intersections?" (J. Chem. Phys. 109, 3321 (1998)) (1999) (7)
- Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide (1996) (7)
- Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks (2020) (7)
- Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2. (2018) (6)
- New methods for potential functions for simulating biological molecules (1997) (6)
- Excitation of the asymmetric stretch mode of CO2 by electron impact (1980) (6)
- Multiconfiguration Density-Coherence Functional Theory. (2021) (6)
- Chapter 5 – Variational transition state theory (2005) (6)
- Elastic scattering of electrons by hydrogen molecules at intermediate energies (1974) (6)
- Universal solvation model based on conductor-like screening model (2000) (6)
- Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane. (2009) (6)
- Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam. (2017) (6)
- Anionic Oxygen Redox in the High-Lithium Material Li8SnO6 (2021) (6)
- Improved calculation of the cross section for excitation of the asymmetric stretch of CO2 by electron impact (1981) (6)
- Chapter 3:Quantum Catalysis in Enzymes (2009) (6)
- Erratum: A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2→Na(3s2S)+H2 or NaH+H [J. Chem. Phys. 96, 2895 (1992)] (1994) (6)
- Analytic gradients for state-averaged multiconfiguration pair-density functional theory. (2020) (6)
- Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000. (2018) (6)
- Polarization Potentials for Electron Scattering (1979) (6)
- Semiclassical treatment of rainbow maxima in differential cross sections for inelastic scattering (1973) (6)
- Erratum: Abinitio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3 [J. Chem. Phys. 93, 1761 (1990)] (1992) (6)
- Application of the quasiminimum principle to calculations on electron scattering by atomic hydrogen (1972) (6)
- Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN. (2017) (6)
- Erratum: Stabilization calculations of resonance energies for chemical reactions [J. Chem. Phys. 76, 1790 (1982)] (1982) (6)
- Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations (2019) (6)
- M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases. (2020) (6)
- Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. (2022) (5)
- Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surface (1994) (5)
- Computational strategies and improvements in the linear algebraic variational approach to rearrangement scattering (1989) (5)
- Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (2019) (5)
- Direct diabatization based on nonadiabatic couplings: the N/D method. (2018) (5)
- Erratum: "Molecular modeling of environmentally important processes: Reduction potentials" (Journal of Chemical Education (2004) vol. 81 (596-603)) (2007) (5)
- Converged Calculations of Rotational Excitation and V-V Energy Transfer in the Collision of two Molecules (1986) (5)
- Comment on "Optical conversion of conical intersection to avoided crossing" by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239. (2011) (5)
- How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds? (2018) (5)
- Accurate, smooth, local, energy-dependent optical potentials for electron scattering (1983) (5)
- Permutationally Restrained Diabatization by Machine Intelligence. (2021) (5)
- Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method. (2012) (5)
- Dynamics Calculations Based on Ab Initio Potential Energy Surfaces (1985) (5)
- Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. (2021) (5)
- Convergence of variational calculations of the ground-state energy of HF dimer (2000) (5)
- Converged calculations of rotational energy transfer in HFHF collisions (1987) (5)
- Storage management strategies in large-scale quantum dynamics calculations (1987) (5)
- Erratum: Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules (Journal of Physical Chemistry (1979) 83, (1052-3058)) (1979) (5)
- New version of program for calculating differential and integral cross sections for quantum mechanical scattering problems from reactance or transition matrices (1984) (5)
- Thermal Reaction : A Convergence of Theory and Experiment (2003) (5)
- State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine. (2019) (5)
- Application of the expansion technique of Harris and Michels to electron-hydrogen inelastic scattering (1972) (5)
- Exciplex funnel resonances in chemical reaction dynamics : The nonadiabatic tunneling case associated with an avoided crossing at a saddle point (1999) (5)
- Large Pressure Effects Caused by Internal Rotation in the s-cis-syn-Acrolein Stabilized Criegee Intermediate at Tropospheric Temperature and Pressure. (2022) (5)
- Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory. (2011) (5)
- Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br (1994) (5)
- Time‐Reversal Invariance, Representations for Scattering Wavefunctions, Symmetry of the Scattering Matrix, and Differential Cross‐Sections (2007) (5)
- Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes. (2016) (5)
- New variational principles for photodissociation: L2 amplitude density and scattered wave methods (1989) (5)
- Energy-adapted basis sets for quantal scattering calculations (1987) (5)
- Quenching of the resonance state of potassium by muonium (1981) (4)
- Rapid convergence of basis set expansions for quantum mechanical reactive amplitude densities : channel-dependent expansion lengths (1990) (4)
- Low-Pressure Limit of Competitive Unimolecular Reactions. (2020) (4)
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- Effective Electrochemical Charge Storage in the High-Lithium Compound Li8ZrO6 (2019) (4)
- Tests of the semiclassical polarization approximation for electron scattering by helium and neon (1983) (4)
- Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. (2016) (4)
- Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium. (2021) (4)
- State‐to‐state differential and integral cross sections for vibrational‐rotational excitation and elastic scattering of electrons by N2 at 5–50 eV: Calculations using extended‐basis‐set Hartree–Fock wave functions (1983) (4)
- Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings (2021) (4)
- Comment on: van der Waals functional forms for molecular simulations (1993) (4)
- Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds. (2020) (4)
- Improved Predictive Tools for Structural Properties of Metal–Organic Frameworks (2020) (4)
- Erratum: Current status of transition-state theory (Journal of Physical Chemistry (1983) 87, (2667-2682)) (1983) (4)
- Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics. (2020) (4)
- Structures, rugged energetic landscapes, and nanothermodynamics of Al(n) (2 <or= n <or= 65) particles. (2007) (4)
- Barrier Resonances and Chemical Reactivity (1997) (4)
- Force field variations along the torsional coordinates of CH3OH and CH3CHO (2003) (4)
- Hydrogen Atom Transfers in B12 Enzymes (2007) (4)
- Eigenmode analysis of vibrational and rotational energy relaxation in nonlinear systems (1985) (4)
- Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process? (2018) (4)
- Hartree-Fock generalized oscillator strengths for electron impact excitation of the 2 $sup 1$P state of helium (1974) (4)
- Dual-Level Reaction-Path Dynamics ( the / / / Approach to VTST with Semiclassical Tunneling ) . Application to OH + NH 3-HzO + NHz (2001) (4)
- Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. (2018) (4)
- Forcing conservation of particle flux in perturbation-theory calculations of inelastic scattering (1971) (4)
- Explicit polarization theory (2016) (4)
- New techniques for the study of non-equilibrium effects in non-first-order systems (1985) (4)
- Mechanisms and Free Energies of Enzymatic Reactions (2006) (4)
- Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection (2022) (3)
- Algebraic Variational Methods in Scattering Theory (2007) (3)
- Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)] (2011) (3)
- Quantum catalysis: The modeling of catalytic transition states (1999) (3)
- Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface (2008) (3)
- Linear Algebraic Formulation of Reactive Scattering with General Basis Functions (1994) (3)
- Structure and Reactivity in Aqueous Solution. An Overview. (1995) (3)
- Algorithm for locating narrow resonances in coupled-channel quantal scattering calculations (1983) (3)
- Decoherence and Its Role in Electronically Nonadiabatic Dynamics (2023) (3)
- Erratum: High-precision quantum thermochemistry on nonquasiharmonic potentials: Converged path-integral free energies and a systematically convergent family of generalized pitzer-gwinn approximations (Journal of Physical Chemistry A (2005) 109A) (2006) (3)
- Supercomputer Chemistry Structure, Dynamics, and Biochemical Applications (1990) (3)
- Fixed-nuclei and laboratory-frame formalisms for electron scattering by a spherical top, with full incorporation of symmetry (1987) (3)
- Ab initio cross sections for excitation of the 2p state of hydrogen by electron impact at intermediate energies (1975) (3)
- A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems”: [Comput. Phys. Comm. 144 (2002) 169–187]☆ (2004) (3)
- Localized Active Space Pair-Density Functional Theory. (2021) (3)
- Erratum and Addendum: Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions [J. Chem. Phys. 82, 4543 (1985)] (1986) (3)
- Monte Carlo Trajectory Study of Ar + H2Collisions: Translation to Vibration Energy Transfer from Different Initial States (1977) (3)
- Erratum: Generalized valence‐bond investigation of the reaction H+Br2→HBr+Br (1979) (3)
- Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level (1998) (3)
- Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix. (2021) (3)
- Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998); 111, 5624 (E) (1999)] (2000) (3)
- Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66 (2022) (3)
- Erratum: Comment by Prof. Cramer, Mr. Hawkins and Prof. Truhlar in Faraday symposium 29 on potential-energy surfaces and organic reaction paths (Journal of the Chemical Society, Faraday Transactions (1994) 90 (1802-1804) (1994) (3)
- Ethylene polymerization by zirconocene catalysis (1999) (3)
- Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory. (2021) (3)
- Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory. (2021) (3)
- The Monte Carlo Method in Condensed Matter Physics: K. Binder, editor, Topics in Applied Physics Series, Volume 71, Springer-Verlag, Berlin, 1992. xvi + 392 pages. 83 figures. Hardcover price DM 99.00. ISBN 3 540 54369 4 (1993) (3)
- Association of Cl with C2H2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory (2020) (3)
- Effective exchange potentials for electronically inelastic scattering (1983) (3)
- Program for evaluation of non-exchange type integrals required in electron-atom scattering theory using slater-type orbitals as basis functions (1984) (3)
- The valence and Rydberg states of dienes. (2020) (3)
- Use of Block Hessians for the Optimization of Molecular Geometries. (2005) (3)
- Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine. (2020) (3)
- Rational Drug Design (2012) (3)
- Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals. (2022) (3)
- Quasiclassical predictions of final vibrational state distributions in reactive and nonreactive collisions (2009) (3)
- Spin-Orbit Coupling Changes the Identity of the Hyper-Open-Shell Ground State of Ce+, and the Bond Dissociation Energy of CeH+ Proves to Be Challenging for Theory. (2021) (2)
- New Tools for Rational Drug Design (1999) (2)
- Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks. (2021) (2)
- Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)] (2017) (2)
- New Perspectives in Theoretical Chemistry (2006) (2)
- Transition‐Metal‐Doped M‐Li8ZrO6 (M: Mn, Fe, Co, Ni, Cu, Ce) as High‐Specific‐Capacity Li‐Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization. (2016) (2)
- Bioinspired mechanically interlocking holey graphene@SiO2 anode (2022) (2)
- Erratum: “Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?” [J. Chem. Phys. 111, 10046 (1999)] (2000) (2)
- Ligand-Mediated Ring → Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6. (2014) (2)
- Autobiographical Notes by Donald G. Truhlar (2006) (2)
- Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions (1990) (2)
- Photo-induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal–Organic Frameworks (2019) (2)
- The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks (2019) (2)
- Li8MnO6: A Novel Cathode Material with Only Anionic Redox. (2022) (2)
- Quantitative Kinetics of HO2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All Important. (2022) (2)
- Application of fixed-nuclei scattering theory to electron methane elastic and inelastic differential cross sections at 10 eV impact energy (1987) (2)
- Erratum: “Quantum free-energy calculations: A three-dimensional test case” [J. Chem. Phys. 97, 3668 (1992)] (2000) (2)
- A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory. (2003) (2)
- Erratum: Test of approximate methods for the calculation of the static potential for electron scattering by CO (The Journal of Chemical Physics (1973) 59 (3207)) (1978) (2)
- Do classical oscillators with quantum effective potentials simulate quantal oscillators in energy transfer collisions (1990) (2)
- The Multilink F* Method for QM/MM Calculations of Complex Systems. (2019) (2)
- A new diabatic representation of the coupled potential energy surfaces for Na(3p P-2) + H2 yields Na(3s S-2) + H2 or NaH + H (1992) (2)
- Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions (2017) (2)
- Erratum: Vibrational excitation in Co by electron impact in the energy range 10-90 eV (Physical Review Letters (1974) 33, 25) (1974) (2)
- Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states. (2021) (2)
- Supercomputer Chemistry At the University of Minnesota (1988) (2)
- Matrix effective potential for electronic response in electron scattering with application to He at 30–400 eV impact energy (1980) (2)
- Kaplan, I. G.: Intermolecular Interactions: Physical Picture, Computational Methods, and Model Potentials (2008) (2)
- B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule. (2015) (2)
- Erratum: Computational electrochemistry: Aqueous one-electron oxidation potentials for substituted anilines (Physical Chemistry Chemical Physics (2000) 2 (1231)) (2000) (2)
- Erratum: “Infinite basis limits in electronic structure theory” [J. Chem. Phys. 111, 2921 (1999)] (2000) (2)
- Stabilization methods for quantum mechanical resonance states of four-body systems (2000) (2)
- Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies (2020) (2)
- Variational transition state theory and tunneling calculations of potential energy surface effects on the reaction of O(3P) with H2 (1985) (2)
- Challenges for large scale simulation: general discussion. (2020) (2)
- Correction to Multiconfiguration Pair-Density Functional Theory. (2016) (2)
- Strong dependence on multistructural anharmonicity of the relative rates of intramolecular H-migration in alkylperoxyl and methylcyclohexylperoxyl radicals (2021) (2)
- Supercomputer Research in Chemistry and Chemical Engineering: An Introduction (1987) (2)
- Multiconfigurational Effects on the Density Coherence. (2020) (2)
- Quantum mechanical reaction rate constants by vibrational configuration interaction. Application to the OH + H2 Æ H2O + H reaction as a function of temperature (2004) (2)
- Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties (2007) (2)
- Orbital-Dependent Density Functionals for Chemical Catalysis (2011) (2)
- An MIMD strategy for quantum mechanical reactive scattering calculations (2000) (2)
- On-Top Ratio for Atoms and Molecules. (2019) (2)
- Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater (2002) (1)
- Chemical Reactivity in the Ground and the Excited State (2007) (1)
- Supervised learning of a chemistry functional with damped dispersion (2022) (1)
- Oxidation of ethane to ethanol by nitrous oxide in a metal – organic framework with coordinatively-unsaturated iron ( II ) sites (1)
- Final Author Version Global Potential Energy Surfaces with Correct Permutation Symmetry by Multi-Configuration Molecular Mechanics (2006) (1)
- Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods. (2020) (1)
- Quantum Catalysis [Conferences & Workshops] (1998) (1)
- Program ACRL to calculate differential and integral cross sections adapted to run on IBM computers (1984) (1)
- Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a 3Πu) → CN(X 2Σ+) + C(3Pg) Reaction. (2022) (1)
- Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions. (2021) (1)
- Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. (2022) (1)
- Chapter 8. Semiclassical Multidimensional Tunnelling Calculations (2020) (1)
- Think Globally , Act Locally : An Introduction to Domain-based Parallelism and Problem Decomposition Methods (2003) (1)
- New time-dependent and time-independent computational methods for molecular collisions (1988) (1)
- Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. (2022) (1)
- Analytic gradients for compressed multistate pair-density functional theory (2022) (1)
- Temperature-dependent kinetics of the atmospheric reaction between CH2OO and acetone. (2022) (1)
- Optical model for electron scattering by ar at 30–3000 eV: Test of the adiabatic model for charge polarization and a quasi-free scattering model for inelastic effects (2009) (1)
- Erratum: “Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study” [J. Chem. Phys. 115, 7945 (2001)] (2003) (1)
- Singlet–triplet competition in the low-lying energy states of C4O4−nSn (n = 1–3) molecules (2015) (1)
- 1987 American Conference on Theoretical Chemistry - Introductory Remarks (1988) (1)
- Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets (2020) (1)
- A new century of theoretical chemistry (2000) (1)
- Erratum: Test of the accuracy of small-curvature and minimum-energy reference paths for parametrizing the search for least-action tunneling paths: (H,D)+H′Br→(H,D)Br+H′ (The Journal of Chemical Physics (1989) 90 (3102)) (1989) (1)
- Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform. (2022) (1)
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- New approaches to study excited states in density functional theory: general discussion. (2020) (1)
- TUMME: Tsinghua University Minnesota Master Equation program (2021) (1)
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- Erratum: Molecular Orbital Theory Calculations of Aqueous Solvation Effects on Chemical Equilibria (Journal of the American Chemical Society (1991) 113(22) (8552–8554) (10.1021/ja00022a069)) (1991) (1)
- A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies. (2016) (1)
- Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution. (2009) (1)
- 2 Reaction of Acetate Ion with 1,2-Dichloroethane (2009) (1)
- Additions and Corrections - Improved Treatment of Threshold Contributions in Variational Transition-State Theory (1983) (1)
- Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits (2022) (1)
- Strong correlation in density functional theory: general discussion. (2020) (1)
- Scaling All Correlation Energy in Perturbation Theory Calculations ofBond Energies and Barrier Heights. (1987) (1)
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- Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory (2022) (1)
- Recent progress in atomic and molecular collisions and the interface with electronic structure theory (2009) (1)
- Effect of energy dependence of the density of states on pressure-dependent rate constants. (2018) (1)
- Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2S+) by H2 Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix. (2022) (1)
- Perspectives on Theoretical Chemistry (2012) (1)
- Quantum chemistry: the quantum theory of unimolecular reactions. (1985) (1)
- Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops. (2023) (1)
- New density-functional approximations and beyond: general discussion. (2020) (1)
- Dispersion‐equation approach to obtaining complex optical potentials for electron scattering (2009) (1)
- New Density Functionals with Broad Applicability in Chemistry (SOGGA11, SOGGA11-X, M11, M11-L) and Approaches to Open-Shell DFT (2012) (1)
- Structure and dynamics of reactive transition-states - general discussion (1991) (1)
- Quenching of Na(3 /sup 2/P) by H/sub 2/: Interactions and dynamics (1982) (1)
- The Conference on the Dynamics of Molecular Collisions Held at Snowbird, Utah on 14-19 July 1985. (1985) (1)
- Schrödinger solution for the Morse oscillator (2008) (1)
- Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)]. (2016) (1)
- Corrigendum: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments. (2020) (1)
- Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing. (2022) (1)
- Perspective on “Principles for a direct SCF approach to LCAO-MO ab initio calculations” (2000) (1)
- Geometries for Minnesota Database 2019 (2019) (1)
- Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions. (2022) (1)
- Erratum: “A class IV charge model for molecular excited states” [J. Chem. Phys. 110, 724 (1999)] (1999) (1)
- Manual AMBERPLUS - version 2010/AT1.4.16-A11.11-M2010 (2010) (0)
- Effect of rotational excitation on state-to-state differential cross sections: deuterium atom + hydrogen .fwdarw. hydrogen deuteride + hydrogen atom (1990) (0)
- Erratum: Quantum chemical analysis of para-substitution effects on the electronic structure of phenylnitrenium ions in the gas phase and aqueous solution (Journal of American Chemical Society (1998) 120 (11778-11783)) (1999) (0)
- Classical, Semiclassical, and Quantum Dynamics of Long-Lived Highly Excited Vibrational States of Triatoms (2009) (0)
- Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂ (2020) (0)
- Determination of differential elastic and vibrational excitation cross sections for e-H sub 2 scattering (1969) (0)
- Variational transition state theory. Progress report, July 1, 1980-June 30, 1981 (1981) (0)
- Nonadiabatic dynamics in terms of diabatic states (SCI) (2012) (0)
- Dynamics of the reaction : a comparison of crossedCl + H 2 / D 2 molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations (1999) (0)
- Chemical Reactivity Inverse Solvent Design (2013) (0)
- Variational transition state theory. Progress report, July 1, 1981-June 30, 1982 (1982) (0)
- Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics: Photochemistry of Phenol: A Full-Dimensional Semiclassical Simulation (2016) (0)
- Ab initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions. (1986) (0)
- Introductory remarks: American conference on theoretical chemistry (1988) (0)
- Continuum Models for Condensed Phases (2007) (0)
- Monte Carlo trajectory study of Ar+Hâ collisions. II. Vibrational and rotational enhancement of cross sections for dissociation. [Potential surface] (1977) (0)
- Ab initio Hartree‐Fock calculations of electronic wave functions for the c 3πu state of H2 (1973) (0)
- Systematic nomenclature of organic chemistry, D. Hellwinkel, Springer-Verlag, Berlin Heidelberg New York, 2001, 35 tables, 228 pages, soft-cover, $ 19.95 (2002) (0)
- TINKERPLUS: A Module Incorporating Screened Electrostatic Interactions into TINKER Users Manual - Version 2014 (2014) (0)
- A Universal Approach to Solvation Modeling (2008) (0)
- Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate. (2022) (0)
- Venkataramani Temperature Magnetic Bistability of Molecules in Homogeneous Solution at Room (2013) (0)
- Thermal and state-selected rate constant calculations for O(/sup 3/P) + H/sub 2/. -->. OH + H and isotopic analogs (1986) (0)
- COMPOSITION OF TRAJECTORY CALCULATIONS, TRANSITION STATE THEORY, QUANTUM MECHANICAL REACTION PROBABILITIES, AND RATE CONSTANTS FOR THE COLLINEAR REACTION ATOMIC HYDROGEN + MOLECULAR CHLORINE → HYDROCHLORIC ACID + ATOMIC CHLORINE (1977) (0)
- Differential and Integral Cross Sections for Excitation of the 2 singlet S State of Helium by Electron Impact. (1971) (0)
- Erratum: Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer (J. Chem. Theory Comput. (2015) 11(8) (3643-3649) DOI:10.1021/acs.jctc.5b00456) (2016) (0)
- Erratum to: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (Angewandte Chemie, (2019), 131, 36, (12460-12466), 10.1002/ange.201904609) (2020) (0)
- Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation. (2023) (0)
- Quantum steam tables . Free energy calculations for H 20 , 0 20 , H 2 S , and H 2 Se by adaptively optimized Monte Carlo Fourier path integrals (1999) (0)
- Variational transition state theory. Progress report, July 1, 1979-June 30, 1980 (1980) (0)
- Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. (2016) (0)
- Scientific computation: An interdisciplinary approach at Minnesota (1997) (0)
- Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)] (2009) (0)
- Reactions with criegee intermediates are the dominant gas-phase sink for formyl fluoride in the atmosphere (2023) (0)
- Revised for J. Phys. Chem. B on August 11, 2006 Phase Behavior of Elemental Aluminum using Monte Carlo Simulations (2006) (0)
- Deuterium Kinetic Isotope Effects and Their Temperature Dependence in the Gas-Phase S N ~ Reactions (2001) (0)
- Manual MCSI – version 2010-1 (2010) (0)
- Quantum Mechanical Photochemistry (2018) (0)
- Electron Scattering by Hydrogen Molecules at 10 Ev with Excitation of Nuclear Motion (1968) (0)
- Test of Variational Transition State Theory and Multidimensional Semiclassical Transmission Coefficient Methods Against Accurate Quantal Rate Constants for H + H2/ HD, D + H2, and O + H2/ D2/ HD, Including Intra- and Intermolecular Ki (1986) (0)
- Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory** (2012) (0)
- Dynamic Contributions to the Free Energy Barrier of an Enzymatic Reaction (2007) (0)
- RMPROP: A Computer Program for Quantum Mechanical Close Coupling Calculations for Inelastic Collisions (1991) (0)
- Quantum mechanical and classical mechanical calculations of the dynamics of molecular collisions (1986) (0)
- Perspectives on Theoretical Chemistry : Five Decades of Theoretical Chemistry Accounts and Theoretica Chimica Acta (2012) (0)
- Erratum: “Density functional solvation model based on CM2 atomic charges” [J. Chem. Phys. 109, 9117 (1998)] (1999) (0)
- Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries (2018) (0)
- Hydrocarbon oxidation reactivity in iron metal-organic frameworks (2015) (0)
- Proposal Id Number: St47883 Title: Computational Chemical Dynamics of Complex Systems Principal Investigator (0)
- Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-" [J. Chem. Phys. 148, 124305 (2018)]. (2018) (0)
- RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics (2012) (0)
- Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks (2015) (0)
- Cleaving CC Bonds in Cyclopropenium Ions (1980) (0)
- Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions". (2015) (0)
- Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions (2016) (0)
- Pilgrim 2020.1 (2020) (0)
- Erratum: Factors controlling regioselectivity in the reduction of polynitroaromatics in aqueous solution (Environmental Science and Technology (1996) 30: (3028-38)) (1997) (0)
- Erratum: Improved treatment of threshold contributions in variational transition-state theory (Journal of Physical Chemistry (1980) 84, (1730-1748)) (1983) (0)
- TEST FUER BINDUNGSORDNUNGSMETHODEN ZUR VORHERSAGE DER POSITION DES WEGS MINIMALER ENERGIE BEI UEBERTRAGUNGSRK. DES WASSERSTOFFATOMS (1973) (0)
- Analysis of the Resonance in H+D2–>HD (Ņ'=3) + D | NIST (2000) (0)
- Unimolecular reactions of anti -glycolaldehyde oxide and its reactions with one and two water molecules (2023) (0)
- Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. (2019) (0)
- Improved potential energy surface for F+H/sub 2/. -->. HF+H and H+H'F. -->. HF+H' (1985) (0)
- Erratum: "Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method" [J. Chem. Phys. 120, 3586 (2004)]. (2016) (0)
- The quantum dynamics of electronically nonadiabatic chemical reactions (1993) (0)
- Quantum mechanical calculations for rearrangement collisions of electrons, atoms, and molecules (1970) (0)
- molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations (2000) (0)
- SEMICLASSICAL STUDY OF THE PHOTODISSOCIATION DYNAMICS OF VIBRATIONALLY EXCITED NH$_3$(\ A) MOLECULES (2008) (0)
- Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reaction (2006) (0)
- Electron scattering by N/sub 2/ at 5 and 10 eV: Rotational--vibrational close-coupling calculations and crossed beam studies of vibrational excitation. [Differential cross sections] (1976) (0)
- Effect of Hydration and Dimerization of the Formamidine Rearrangement. (1991) (0)
- Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-). (2016) (0)
- Diabatic potential energy surfaces and semiclassical multi-state dynamics for fourteen coupled 3 A′ states of O3 (2022) (0)
- Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution (1999) (0)
- Manual (2020) (0)
- Density Functional Theory: Development and Integration (2008) (0)
- Full‐response pseudochannels: A new method for converging coupled‐channels scattering calculations. Theory and examples (1982) (0)
- ELECTRON SCATTERING BY X$sup 1$$Sigma$/sub g/$sup +$H$sub 2$ AT 10 eV WITH EXCITATION OF NUCLEAR MOTION. (1969) (0)
- Tribute to Bruce C. Garrett. (2016) (0)
- Computational Chemistry : Many Roads to Travel (2016) (0)
- Dual level reaction-path dynamics calculations on the C{sub 2}H{sub 6} + OH {r_arrow} C{sub 2}H{sub 5} + H{sub 2}O reaction (1996) (0)
- New potential energy surface for the CH/sub 3/+H/sub 2/bold-arrow-left-rightCH/sub 4/+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations (1987) (0)
- Directory of chemistry software 1992: Edited by Wendy Warr, Pater Willett, and Geoff Downs, Cherwell Scientific Publishing and the American Chemical Society, Oxford, UK, 1992. 204 ± iii pages. ISBN 0 951 8236 0 4 (1993) (0)
- Additions and Corrections - Semiclassical Vibrationally Adiabatic Model for Resonances in Reactive Collisions (1983) (0)
- Development of methods for predicting solvation and separation for energetic materials in supercritical fluids (2002) (0)
- Machine-Learned Functionals for Strongly Correlated Systems (2021) (0)
- Reactive and Nonreactive Collisions between NO(X2Π) and O(3P) under Hyperthermal Conditions. (2022) (0)
- Electronic Excitation of ortho-Fluorothiophenol. (2023) (0)
- Analysis of the Resonance in H + D2 →HD(v'=3) + D, T.C (2000) (0)
- Quantum mechanical effects in chemical reaction dynamics (1999) (0)
- Book reviewScientific computing on vector computers: W. Schönauer, special topics in supercomputing series (volume 2), North-Holland, Amsterdam, 1987. Dfl.180.00 (hard cover). (1988) (0)
- Correction to "Dual Lithiophilic Structure for Uniform Li Deposition". (2020) (0)
- Validation of density functionals, semiempirical methods, and new multicoefficient correlation methods for Zn coordination chemistry (2006) (0)
- Comparative study of potential energy surfaces for CH/sub 3/+H/sub 2/bold-arrow-left-rightCH/sub 4/+H (1987) (0)
- New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States. (2023) (0)
- B2N2O4: Prediction of a Magnetic Ground State for a Light Main‐Group Molecule. (2015) (0)
- Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH. (2022) (0)
- Semiclassical Multidimensional Tunnelling Calculations (2020) (0)
- Non‐Born—Oppenheimer Molecular Dynamics (2006) (0)
- Improved potential energy surfaces for the reaction O(/sup 3/P)+H/sub 2/. -->. OH+H (1988) (0)
- Multiconfiguration pair-density functional theory and its application to the Diels-Alder reaction (2020) (0)
- Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces. (2022) (0)
- Thermochemistry, solvation, and dynamics (1999) (0)
- CROSS SECTIONS FOR EXCITATION OF THE 2$sup 2$S STATE OF HYDROGEN BY ELECTRON IMPACT. (1969) (0)
- Application of Multiconfiguration Pair-Density Functional Theory to the Diels-Alder Reaction. (2022) (0)
- Generalized newton variational principle–ℒ︁2 amplitude density treatment of the 3‐dimensional quantal reaction F + H2 → HF(vf) + H: Comparison of reaction probabilities and state‐to‐state collisional delay times for zero and nonzero total angular momentum (2009) (0)
- Computational electrochemistry: A study of redox potentials in aqueous solution (2000) (0)
- Computational Chemical Dynamics : From Gas – Phase to Condensed – Phase Systems (2004) (0)
- Themuonic He atom and a preliminary study of the 4 He μ + H 2 reaction (2008) (0)
- DIRECT CALCULATION OF THE EQUILIBRI (1978) (0)
- Electron Scattering by X 1 Σ g + H 2 at 10 eV with Excitation of Nuclear Motion (1969) (0)
- 17. Problem Decomposition Techniques in Quantum Mechanical Reactive Scattering (1995) (0)
- Density Functional Theory on the Studies of Lithium Battery Materials (2014) (0)
- Test of variational transition-state theory and multidimensional semiclassical transmission coefficient methods against accurate quantal rate constants for H + H/sub 2//HD, D + H/sub 2/, and O + H/sub 2//D/sub 2//HD, including intra- and intermolecular kinetic isotope effects (1986) (0)
- CRATE: A Package Supporting CHARMMRATE, which is a Module of CHARMM that Interfaces it to POLYRATE (2006) (0)
- Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions". (2023) (0)
- Trajectory-surface-hopping study of Na(3p /sup 2/P) +H/sub 2/. -->. Na(3s /sup 2/S)+H/sub 2/(v', j', theta) (1983) (0)
- To Appear in CHEMICAL REVIEWS, Vol. 99, No. 8, or in a later issue. (1999) (0)
- Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. (2023) (0)
- Erratum: Incorporation of quantum effects in generalized-transition-state theory (Journal of Physical Chemistry (1982) 86, (2252-2261)) (1983) (0)
- Density Functional Theory for Transition Metals and Transition Metal Chemistry (2010) (0)
- Improved parametrization of diatomics-in-molecules potential energy surface for Na(3p /sup 2/P)+H/sub 2/. -->. Na(3s /sup 2/S)+H/sub 2/. [p] (1983) (0)
- Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals. (2022) (0)
- Fiscal Year 2007 Computational Grand Challenge : GC 20893 Computational Chemical Dynamics of Complex Systems (2007) (0)
- Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry (2019) (0)
- Quantum mechanical and crossed beam study of vibrational excitation of N/sub 2/ by electron impact at 30--75 eV. [Differential cross sections, potential scattering model] (1977) (0)
- Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution [J. Am. Chem. Soc. 1998, 120, 11778−11783]. (1999) (0)
- MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates (2023) (0)
- Improved methods for direct dynamics calculations of organic reaction (1996) (0)
- Machine-Learned Energy Functionals for Strongly Correlated Systems (2021) (0)
- MN15-L and MN-15: New Kohn-Sham Density Functionals with Board Accuracy for Main-Group and Transition Metal Chemistry and Noncovalent Interactions (2016) (0)
- Erratum: Cluster and nanoparticle condensation and evaporation reactions. Thermal rate constants and equilibrium constants of Alm + Al n-m ← Aln with n=2-60 and m=1-8 (J. Phys. Chem. C (2008) 112C (11109-11121)) (2009) (0)
- Molecular Reaction Dynamics in Gases, Liquids and Interfaces: General Discussion (2012) (0)
- Sensitivity of Vibrational and Rotational Energy Transfer to the Potential Energy Surface in the Collision of Two Molecules: Large-Scale Quantum Mechanical Calculations (1987) (0)
- Screened Charge Model in the Treatment of Electrostatic Interactions (2012) (0)
- Computational Drug-Design Workshop (1997) (0)
- Comment on rate constants for reactions of tritium atoms with H{sub 2}, D{sub 2}, and HD (2000) (0)
- Erratum: On the determination of Born-Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei (The Journal of Chemical Physics (1979) 70 (2284)) (1982) (0)
- ffi cient method to study large , strongly correlated , conjugated systems † (2017) (0)
- Title: Computational Chemical Dynamics of Complex Systems Principal Investigator: Combustion and Low-temperature Oxidation Mechanisms of Biofuels and Related Systems (2013) (0)
- Al Nanoparticles : Accurate Potential Energy Functions and Physical Properties (2006) (0)
- Electronic structure data of singlet N (2020) (0)
- Exciplex Funnel Resonances in Chemical Reaction Dynamics (1999) (0)
- Conservation of angular momentum in direct nonadiabatic dynamics (2020) (0)
- THE ORETICAL CALCULATIONS OF THE $H + Br_{2}$ REACTION SURFACE (1975) (0)
- Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules (The Journal of Chemical Physics (1985) 82 (2418)) (1985) (0)
- COLLECTIVE PHENOMENA IN STATISTICAL MECHANICS AND THE GEOMETRY OF POTENTIAL ENERGY HYPERSURFACES (2014) (0)
- More on the quantum measurement problem (2022) (0)
- Presentation of 2013 DCP APS Fellows (2013) (0)
- Nanoporous Materials Genome Center All-Hands Meeting (2014) (0)
- Carbon-13 kinetic isotope effects of importance to atmospheric science and their temperature dependence (2004) (0)
- Computational Chemical Dynamics of Complex Systems (2010) (0)
- Continuum exchange integrals for algebraic variational calculations of electron-atom scattering using slater-type orbitals as basis functions (1984) (0)
- Erratum: Low-energy electron-molecule scattering: Comparison of coupled channel treatments of e-N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential (The Journal of Chemical Physics (1979) 70 (4101)) (1979) (0)
- Erratum: "Potential energy surface of triplet N2O2" [J. Chem. Phys. 144, 024310 (2016)]. (2022) (0)
- Chemical Bonding in Isoelectronic NdO2 and SmO22+ (2023) (0)
- Effective potential approach to electron‐molecule scattering theory (2009) (0)
- Erratum: Semiclassical vibrationally adiabatic model for resonances in reactive collisions (Journal of Physical Chemistry (1982) 86, (1139-1140)) (1983) (0)
- Berichtigung: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments (2020) (0)
- Potential energy surface for high-energy N + N2 collisions. (2021) (0)
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