Larry Curtiss

Q: What Schools Are Affiliated With Larry Curtiss

Larry Curtiss is affiliated with the following schools: University of California, Berkeley, California Institute of Technology, Valparaiso University, Illinois Institute of Technology, University of Notre Dame, Stanford University, University of Chicago, University of Illinois Chicago

Larry Curtiss's AcademicInfluence.com Rankings

Larry Curtiss

Chemistry

#961

World Rank

#1557

Historical Rank

Computational Chemistry

World Rank

Historical Rank

Physical Chemistry

#72

World Rank

#91

Historical Rank

chemistry Degrees

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Chemistry

Larry Curtiss's Degrees

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

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Larry Curtiss'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

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint (1988) (12915)
Gaussian-2 theory for molecular energies of first- and second-row compounds (1991) (2335)
Gaussian-3 (G3) theory for molecules containing first and second-row atoms (1998) (2073)
6‐31G* basis set for third‐row atoms (2001) (1620)
Gaussian-4 theory. (2007) (1564)
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation (1997) (1543)
GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES (1999) (1297)
Gaussian‐1 theory: A general procedure for prediction of molecular energies (1989) (1141)
Gaussian-3 theory using reduced Mo/ller-Plesset order (1999) (885)
Gaussian-2 theory using reduced Moller--Plesset orders (1993) (871)
Compact contracted basis sets for third‐row atoms: Ga–Kr (1990) (842)
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca (1995) (797)
Increased Silver Activity for Direct Propylene Epoxidation via Subnanometer Size Effects (2010) (677)
Nanostructured transition metal dichalcogenide electrocatalysts for CO2 reduction in ionic liquid (2016) (651)
Subnanometre platinum clusters as highly active and selective catalysts for the oxidative dehydrogenation of propane. (2009) (624)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set (2000) (572)
Studies of molecular association in H2O and D2O vapors by measurement of thermal conductivity (1979) (567)
Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry. (2005) (554)
Gaussian-4 theory using reduced order perturbation theory. (2007) (535)
Gaussian‐1 theory of molecular energies for second‐row compounds (1990) (532)
A lithium–oxygen battery based on lithium superoxide (2016) (529)
The role of nanotechnology in the development of battery materials for electric vehicles. (2016) (505)
Synthesis and characterization of highly-conducting nitrogen-doped ultrananocrystalline diamond films (2001) (429)
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities (1998) (422)
Fluorinated electrolytes for 5 V lithium-ion battery chemistry (2013) (410)
Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of (1986) (394)
A nanostructured cathode architecture for low charge overpotential in lithium-oxygen batteries (2013) (375)
Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. (2001) (350)
Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations (1971) (343)
A lithium–oxygen battery with a long cycle life in an air-like atmosphere (2018) (338)
Metalloenzyme-like catalyzed isomerizations of sugars by Lewis acid zeolites (2012) (318)
Tuning the electrolyte network structure to invoke quasi-solid state sulfur conversion and suppress lithium dendrite formation in Li–S batteries (2018) (301)
Burning lithium in CS2 for high-performing compact Li2S–graphene nanocapsules for Li–S batteries (2017) (293)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. (2005) (272)
Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries (2001) (256)
Disproportionation in Li-O2 batteries based on a large surface area carbon cathode. (2013) (255)
Nanoporous membranes for medical and biological applications. (2009) (244)
Carbon Dioxide Conversion to Methanol over Size-Selected Cu4 Clusters at Low Pressures. (2015) (240)
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. (2015) (232)
Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol (2019) (219)
The effect of oxygen crossover on the anode of a Li-O(2) battery using an ether-based solvent: insights from experimental and computational studies. (2013) (210)
Sub-4 nm PtZn Intermetallic Nanoparticles for Enhanced Mass and Specific Activities in Catalytic Electrooxidation Reaction. (2017) (204)
Propylene hydrogenation and propane dehydrogenation by a single-site Zn2+ on silica catalyst (2014) (198)
Lyotropic liquid-crystalline gel formation in a room-temperature ionic liquid. (2002) (196)
A Mo2C/Carbon Nanotube Composite Cathode for Lithium-Oxygen Batteries with High Energy Efficiency and Long Cycle Life. (2015) (191)
Thermodynamic properties of gas-phase hydrogen-bonded complexes (1988) (191)
Modeling the Morphology and Phase Stability of TiO2 Nanocrystals in Water. (2005) (188)
Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes† (2000) (181)
Evidence for lithium superoxide-like species in the discharge product of a Li-O2 battery. (2013) (179)
Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates A Quantum Chemical Study (2004) (177)
Computational studies of catechol and water interactions with titanium oxide nanoparticles. (2003) (173)
Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide. (2017) (171)
Effect of the size-selective silver clusters on lithium peroxide morphology in lithium–oxygen batteries (2014) (164)
Gaussian-3 theory using coupled cluster energies (1999) (160)
Increased Stability Toward Oxygen Reduction Products for Lithium-Air Batteries with Oligoether-Functionalized Silane Electrolytes (2011) (159)
Dopant‐Dependent Stability of Garnet Solid Electrolyte Interfaces with Lithium Metal (2019) (158)
Validity of additivity approximations used in GAUSSIAN‐2 theory (1992) (155)
Gn theory (2011) (153)
Selective propane dehydrogenation with single-site CoII on SiO2 by a non-redox mechanism (2015) (152)
Cathode Based on Molybdenum Disulfide Nanoflakes for Lithium-Oxygen Batteries. (2016) (150)
A Theoretical Study of CO2 Anions on Anatase (101) Surface (2010) (148)
Sparingly Solvating Electrolytes for High Energy Density Lithium-Sulfur Batteries (2016) (141)
Charge Transfer Across the Nanocrystalline-DNA Interface: Probing DNA Recognition (2004) (139)
The Electrolyte Genome project: A big data approach in battery materials discovery (2015) (135)
INVESTIGATION OF THE USE OF B3LYP ZERO-POINT ENERGIES AND GEOMETRIES IN THE CALCULATION OF ENTHALPIES OF FORMATION (1997) (135)
Toward a Molecular Understanding of Energetics in Li–S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study (2014) (131)
Experimental and theoretical studies of the acid-catalyzed conversion of furfuryl alcohol to levulinic acid in aqueous solution (2012) (130)
Study on the Catalytic Activity of Noble Metal Nanoparticles on Reduced Graphene Oxide for Oxygen Evolution Reactions in Lithium-Air Batteries. (2015) (129)
Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid Ethanol. (2012) (129)
Improved potential functions for bent AB2 molecules: Water and ozone (1976) (128)
Equilibrium morphology of face-centered cubic gold nanoparticles >3 nm and the shape changes induced by temperature. (2005) (126)
Raman Evidence for Late Stage Disproportionation in a Li-O2 Battery. (2014) (126)
Chloride Ion Catalysis of the Copper Deposition Reaction (1995) (126)
Revisiting the Corrosion of the Aluminum Current Collector in Lithium-Ion Batteries. (2017) (122)
Liquid Catholyte Molecules for Nonaqueous Redox Flow Batteries (2015) (120)
Size-dependent subnanometer Pd cluster (Pd4, Pd6, and Pd17) water oxidation electrocatalysis. (2013) (119)
Gaussian‐2 (G2) theory: Reduced basis set requirements (1996) (119)
Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces (2012) (117)
Nonadditivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water (1987) (117)
Investigation of the redox chemistry of anthraquinone derivatives using density functional theory. (2014) (116)
Ab initio calculation of the vibrational force field of the water dimer (1975) (114)
Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cations (1987) (108)
Copper Cluster Size Effect in Methanol Synthesis from CO2 (2017) (107)
Computational studies of the thermochemistry for conversion of glucose to levulinic acid. (2010) (104)
Effect of atomic layer deposition coatings on the surface structure of anodic aluminum oxide membranes. (2005) (104)
Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation (1991) (103)
Synthesis, Characterization, and Structural Modeling of High‐Capacity, Dual Functioning MnO2 Electrode/Electrocatalysts for Li‐O2 Cells (2013) (102)
Gaussian-3 and related methods for accurate thermochemistry (2002) (100)
Ab initio molecular orbital cluster studies of the zeolite ZSM-5. 1. Proton affinities (1993) (99)
Rapid ether and alcohol C-O bond hydrogenolysis catalyzed by tandem high-valent metal triflate + supported Pd catalysts. (2014) (98)
Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies. (1997) (97)
Anatase and rutile surfaces with adsorbates representative of acidic and basic conditions (2005) (97)
The unexpected discovery of the Mg(HMDS)2/MgCl2 complex as a magnesium electrolyte for rechargeable magnesium batteries (2015) (97)
Understanding side reactions in K-O2 batteries for improved cycle life. (2014) (97)
Concentrated Electrolyte for the Sodium-Oxygen Battery: Solvation Structure and Improved Cycle Life. (2016) (96)
Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies (1995) (93)
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries (2015) (93)
Glucose and fructose to platform chemicals: understanding the thermodynamic landscapes of acid-catalysed reactions using high-level ab initio methods. (2012) (93)
Superexchange-pathway model for long-distance electronic couplings (1991) (93)
Water as a Promoter and Catalyst for Dioxygen Electrochemistry in Aqueous and Organic Media (2015) (92)
Gaussian-3 theory using scaled energies (2000) (91)
Acid‐Catalyzed Furfuryl Alcohol Polymerization: Characterizations of Molecular Structure and Thermodynamic Properties (2011) (91)
Molecular engineering towards safer lithium-ion batteries: a highly stable and compatible redox shuttle for overcharge protection (2012) (91)
Comparison of Sugar Molecule Decomposition through Glucose and Fructose: A High Level Quantum Chemical Study (2012) (91)
Fluorinated Electrolytes for 5-V Li-Ion Chemistry: Probing Voltage Stability of Electrolytes with Electrochemical Floating Test (2015) (90)
Exploring Meerwein–Ponndorf–Verley Reduction Chemistry for Biomass Catalysis Using a First-Principles Approach (2013) (89)
Computational studies of acid sites in ZSM 5: dependence on cluster size (1992) (88)
The ethyl radical: Photoionization and theoretical studies (1989) (87)
Theoretical Studies of Growth of Diamond (110) from Dicarbon (1996) (87)
Highly Efficient Hydrogen Evolution Reaction Using Crystalline Layered Three-Dimensional Molybdenum Disulfides Grown on Graphene Film (2016) (85)
Investigation of the differences in stability of the OC⋅⋅⋅HF and CO⋅⋅⋅HF complexes (1985) (85)
Catalytic Fe-xN Sites in Carbon Nanotubes (2009) (85)
Solvent Oligomerization during SEI Formation on Model Systems for Li-Ion Battery Anodes (2012) (83)
Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces (2014) (83)
Computational Studies of Polysiloxanes: Oxidation Potentials and Decomposition Reactions (2011) (81)
Interfacial effects on lithium superoxide disproportionation in Li-O₂ batteries. (2015) (80)
Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions (2017) (80)
A Long‐Cycle‐Life Lithium–CO2 Battery with Carbon Neutrality (2019) (80)
Molecular orbital calculation of some vibrational properties of the complex between HCN and HF (1973) (80)
Mechanistic insights into the decomposition of fructose to hydroxy methyl furfural in neutral and acidic environments using high-level quantum chemical methods. (2011) (79)
Perspective: Size selected clusters for catalysis and electrochemistry. (2018) (78)
Theoretical study of 1,2-hydride shift associated with the isomerization of glyceraldehyde to dihydroxy acetone by Lewis acid active site models. (2011) (77)
Atomistic simulations of amorphous alumina surfaces (2006) (77)
Oxidatively stable fluorinated sulfone electrolytes for high voltage high energy lithium-ion batteries (2017) (76)
Ab initio and density functional study of the activation barrier for ethane cracking in cluster models of zeolite H-ZSM-5 (2000) (76)
Energies of CH2OH, CH3O, and related compounds (1991) (75)
Molecular orbital studies of methanol polymers using a minimal basis set (1977) (75)
Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation (1988) (75)
Compatibility of lithium salts with solvent of the non-aqueous electrolyte in Li-O2 batteries. (2013) (75)
Molecular Orbital Calculations and Raman Measurements for 1-Ethyl-3-methylimidazolium Chloroaluminates (1995) (74)
Density Functional Investigation of the Thermodynamic Stability of Lithium Oxide Bulk Crystalline Structures as a Function of Oxygen Pressure (2011) (74)
Ab initio calculation of the force field of the hydrogen fluoride dimer (1976) (72)
Insight into the Capacity Fading Mechanism of Amorphous Se2S5 Confined in Micro/Mesoporous Carbon Matrix in Ether-Based Electrolytes. (2016) (70)
Reaction Mechanism for Direct Propylene Epoxidation by Alumina-Supported Silver Aggregates. The Role of the Particle / Support Interface (2014) (70)
Interactions of Dimethoxy Ethane with Li2O2 Clusters and Likely Decomposition Mechanisms for Li–O2 Batteries (2013) (70)
Predicting the shape and structure of face-centered cubic gold nanocrystals smaller than 3 nm. (2006) (69)
Alkali carbonates: Raman spectroscopy, ab initio calculations, and structure (1996) (68)
Photoionization mass spectrometric study and ab initio calculations of ionization and bonding in P–H compounds; heats of formation, bond energies, and the 3B1–1A1 separation in PH+2 (1986) (68)
Oxidative Decomposition of Methanol on Subnanometer Palladium Clusters: The Effect of Catalyst Size and Support Composition (2010) (67)
Carbon ad-dimer defects in carbon nanotubes. (2006) (66)
Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single‐Layer Graphene (2015) (66)
Computational Studies of Water Adsorption in the Zeolite H-ZSM-5 (1996) (65)
Assessment of Gaussian-4 theory for energy barriers (2010) (65)
ACCURATE DENSITY FUNCTIONAL THERMOCHEMISTRY FOR LARGER MOLECULES (1997) (65)
Technological and scientific issues of room-temperature molten salts (1999) (64)
Single-site zinc on silica catalysts for propylene hydrogenation and propane dehydrogenation: Synthesis and reactivity evaluation using an integrated atomic layer deposition-catalysis instrument (2017) (64)
2D Copper Tetrahydroxyquinone Conductive Metal–Organic Framework for Selective CO2 Electrocatalysis at Low Overpotentials (2021) (63)
Investigation of through-bond coupling dependence on spacer structure (1996) (63)
Nanoporous materials for biomedical devices (2008) (62)
Thermochemistry and Reaction Barriers for the Formation of Levoglucosenone from Cellobiose (2012) (62)
Restricting the Solubility of Polysulfides in Li‐S Batteries Via Electrolyte Salt Selection (2016) (61)
Structure and Stability of Lithium Superoxide Clusters and Relevance to Li-O2 Batteries. (2014) (61)
Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X (1998) (61)
Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa) (1992) (61)
Theoretical thermochemistry. 4. Ionization energies and proton affinities of AHn species (A = lithium to boron and sodium to aluminum): geometries and enthalpies of formation of their cations (1988) (61)
ASSESSMENT OF COMPLETE BASIS SET METHODS FOR CALCULATION OF ENTHALPIES OF FORMATION (1998) (60)
Electronic Structure of Lithium Peroxide Clusters and Relevance to Lithium–Air Batteries (2012) (60)
Thermodynamic Stability of Low- and High-Index Spinel LiMn2O4 Surface Terminations. (2016) (60)
Reducing radicals in nitrate solution. The NO²⁻ system revisited. (2001) (60)
Understanding the redox shuttle stability of 3,5-di-tert-butyl-1,2-dimethoxybenzene for overcharge protection of lithium-ion batteries (2010) (60)
Vibrational properties of levulinic acid and furan derivatives: Raman spectroscopy and theoretical calculations (2011) (59)
Organometallic model complexes elucidate the active gallium species in alkane dehydrogenation catalysts based on ligand effects in Ga K-edge XANES (2016) (59)
Ab initio molecular orbital study of the effects of basis set size on the calculated structure and acidity of hydroxyl groups in framework molecular sieves (1992) (58)
Investigation of Gaussian4 theory for transition metal thermochemistry. (2009) (58)
Li Ion Diffusion Mechanisms in Bulk Monoclinic Li2CO3 Crystals from Density Functional Studies (2010) (58)
Dendrite-Free Potassium-Oxygen Battery Based on a Liquid Alloy Anode. (2017) (58)
Mechanical Stress Induced Current Focusing and Fracture in Grain Boundaries (2019) (58)
Density functional study of the TiO2–dopamine complex (2005) (57)
Deactivation of redox mediators in lithium-oxygen batteries by singlet oxygen (2019) (57)
Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: Surprisingly demanding targets for high-level ab initio procedures (2003) (56)
Solvent Effects on Polysulfide Redox Kinetics and Ionic Conductivity in Lithium-Sulfur Batteries (2016) (56)
Role of Manganese Deposition on Graphite in the Capacity Fading of Lithium Ion Batteries. (2016) (56)
Theoretical study of GeHn, AsHn, and SeHn: bond dissociation energies (1990) (56)
Novel, uniform nanostructured catalytic membranes (2006) (56)
An ab initio molecular orbital study of the potential energy surface of the N2H → N2 + H system (1984) (53)
Superexchange pathway calculation of long-distance electronic coupling in H2C(CH2)m−2CH2 chains☆ (1993) (53)
Enabling high energy density Li-ion batteries through Li2O activation (2016) (52)
Carbon dimers on the diamond (100) surface: Growth and nucleation (2003) (52)
Binding energies and electron affinities of small silicon clusters (n=2–5) (1992) (51)
Theoretical Study of Long-Distance Electronic Coupling in H2C(CH2)n-2 CH2 Chains, n=3-16 (1993) (50)
Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces (2007) (49)
A combined experimental and computational study of the mechanism of fructose dehydration to 5-hydroxymethylfurfural in dimethylsulfoxide using Amberlyst 70, PO43−/niobic acid, or sulfuric acid catalysts (2016) (48)
Mechanisms of lithium transport in amorphous polyethylene oxide. (2005) (48)
The lightest organic radical cation for charge storage in redox flow batteries (2016) (48)
Vapor phase association in acetic and trifluoroacetic acids. Thermal conductivity measurements and molecular orbital calculations (1980) (47)
Temperature Dependence of the Heterogeneous Ferrous‐Ferric Electron Transfer Reaction Rate: Comparison of Experiment and Theory (1991) (47)
Annulated Dialkoxybenzenes as Catholyte Materials for Non‐aqueous Redox Flow Batteries: Achieving High Chemical Stability through Bicyclic Substitution (2017) (46)
Predicted proton affinities of H3SiO−, H3SiOH, H3SiOSiH3, and H3SiOAlH−3 (1991) (45)
Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation (1999) (45)
Theoretical study of the C–H bond dissociation energy of acetylene (1989) (45)
Quantum chemical study of mechanisms for oxidative dehydrogenation of propane on vanadium oxide. (2006) (45)
Theoretical Studies on Nanocrystalline Diamond: Nucleation by Dicarbon and Electronic Structure of Planar Defects (1999) (44)
Asymmetric Composition of Ionic Aggregates and the Origin of High Correlated Transference Number in Water-In-Salt Electrolytes. (2020) (44)
Effects of solvent on the furfuryl alcohol polymerization reaction: UV Raman spectroscopy study (2013) (44)
Effect of the Hydrofluoroether Cosolvent Structure in Acetonitrile-Based Solvate Electrolytes on the Li+ Solvation Structure and Li-S Battery Performance. (2017) (43)
Effect of Hydrofluoroether Cosolvent Addition on Li Solvation in Acetonitrile-Based Solvate Electrolytes and Its Influence on S Reduction in a Li-S Battery. (2016) (43)
Binding energies of germanium clusters, Gen (n = 2−5) (1997) (43)
Monomeric Vanadium Oxide on a θ-Al2O3 Support: A Combined Experimental/Theoretical Study (2009) (43)
Structure of 1-Ethyl-3-Methylimidazolium Chloroaluminates: Neutron Diffraction Measurements and ab initio Calculations (1999) (43)
Reduction potential predictions of some aromatic nitrogen-containing molecules (2014) (42)
Vibrational frequencies of small selenium molecules (1998) (42)
Theoretical study of the silicon–oxygen hydrides SiOHn (n=0–4) and SiOH+n (n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities (1993) (42)
An assessment of density functional methods for studying molecular adsorption in cluster models of zeolites (1998) (42)
Computational studies of electrochemical CO2 reduction on subnanometer transition metal clusters. (2014) (42)
Variational calculations of vibrational properties of ozone (1977) (42)
Li+−Diglyme Complexes: Barriers to Lithium Cation Migration (1998) (41)
Effects of Functional Groups in Redox-Active Organic Molecules: A High-Throughput Screening Approach (2017) (41)
SUPEREXCHANGE PATHWAY CALCULATION OF ELECTRONIC COUPLING THROUGH CYCLOHEXANE SPACERS (1995) (41)
Probing the evolution and morphology of hard carbon spheres (2014) (41)
Characterization of molecular association in acetone vapor. Thermal conductivity measurements and molecular orbital calculations (1978) (40)
FLUORESCENCE OF THE 1,4-BENZOQUINONE RADICAL ANION (1997) (40)
Interstitial and Interlayer Ion Diffusion Geometry Extraction in Graphitic Nanosphere Battery Materials (2016) (39)
Structure–activity relationships for propane oxidative dehydrogenation by anatase-supported vanadium oxide monomers and dimers (2013) (39)
A chiral molecular propeller designed for unidirectional rotations on a surface (2019) (39)
Atomic layer deposition-based functionalization of materials for medical and environmental health applications (2010) (39)
Theoretical study of B2H+5, B2H+6, and B2H6 (1988) (38)
An ab initio investigation of disiloxane using extended basis sets and electron correlation (1992) (38)
Transport properties of n-type ultrananocrystalline diamond films (2006) (37)
Thermodynamics and reaction pathways of furfuryl alcohol oligomer formation (2014) (37)
Energies of C2H5O and C2H5O+ isomers (1995) (37)
LI+-(DIGLYME)2 AND LICLO4-DIGLYME COMPLEXES : BARRIERS TO LITHIUM ION MIGRATION (1999) (36)
Assessment of Modified Gaussian-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga−Kr† (1997) (35)
Photo-accelerated fast charging of lithium-ion batteries (2019) (35)
Reaction Pathways and Energetics of Etheric C–O Bond Cleavage Catalyzed by Lanthanide Triflates (2013) (35)
Theoretical thermochemistry. 3. A modified procedure for ionization energies of AH/sub n/ species (1987) (35)
Identification and Implications of Lithium Superoxide in Li–O2 Batteries (2018) (35)
New Class of Electrocatalysts Based on 2D Transition Metal Dichalcogenides in Ionic Liquid (2018) (35)
Methane bond activation by Pt and Pd subnanometer clusters supported on graphene and carbon nanotubes (2012) (34)
Structure of acidic haloaluminate melts: Neutron diffraction and quantum chemical calculations (1992) (34)
Modeling the preferred shape, orientation and aspect ratio of gold nanorods (2007) (33)
Density Functional Studies of Methanol Decomposition on Subnanometer Pd Clusters (2009) (33)
Comparative density functional study of methanol decomposition on Cu4 and Co4 clusters. (2010) (33)
Atomic layer deposition of nanoporous biomaterials (2010) (33)
A theoretical study of the energies of BHn compounds (1988) (33)
Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies (2002) (33)
Lithium-benzene sandwich compounds : a quantum chemical study. (2002) (32)
Many-body effects in ion-water interactions: Fe3+ in water (1989) (32)
Theory of the ionization of ethane (1971) (32)
Predicted thermochemistry for chemical conversions of 5-hydroxymethylfurfural. (2010) (32)
Subnanometer cobalt oxide clusters as selective low temperature oxidative dehydrogenation catalysts (2019) (32)
Molecular dynamics study of nanocomposite polymer electrolyte based on poly(ethylene oxide)/LiBF4 (2004) (32)
Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations (2017) (31)
Ab initio calculation of the K-shell excitation and ionization energies of CH4, NH3, H2O, and HF (1976) (31)
Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds (2007) (31)
The Role of Local Inhomogeneities on Dendrite Growth in LLZO-Based Solid Electrolytes (2020) (31)
Studies of hydrogen bonding in the vapor phase by measurement of thermal conductivity and molecular orbital calculations. 2,2,2-Trifluoroethanol (1978) (30)
Lithium perchlorate ion pairing in a model of amorphous polyethylene oxide (1999) (30)
Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from Density Functional Theory (DFT) Studies (2015) (30)
Lithium Superoxide Hydrolysis and Relevance to Li–O2 Batteries (2017) (29)
Theoretical enthalpies of formation of SiHn and SiHn+ (n = 1−4) (1988) (29)
Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and Their Effect on Electrolyte Properties (2021) (29)
Trends in methanol decomposition on transition metal alloy clusters from scaling and Brønsted-Evans-Polanyi relationships. (2012) (29)
A theoretical study of the dissociation energy of BH using quadratic configuration interaction (1989) (28)
Highly Efficient Solar‐Driven Carbon Dioxide Reduction on Molybdenum Disulfide Catalyst Using Choline Chloride‐Based Electrolyte (2019) (28)
Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts (2012) (28)
Order-disorder phase transition of the Cu(001) surface under equilibrium oxygen pressure (2007) (28)
SPONTANEOUS IONIZATION OF A HYDROGEN ATOM IN AN ELECTRIC FIELD. I. (1971) (28)
Machine learning prediction of accurate atomization energies of organic molecules from low-fidelity quantum chemical calculations (2019) (28)
1,4-Bis(trimethylsilyl)-2,5-dimethoxybenzene: a novel redox shuttle additive for overcharge protection in lithium-ion batteries that doubles as a mechanistic chemical probe (2015) (28)
Graphene-Supported Monometallic and Bimetallic Dimers for Electrochemical CO2 Reduction (2018) (27)
Theoretical and inelastic neutron-scattering studies of tetraethylammonium cation as a molecular sieve template (1994) (27)
The Heat of Formation of Formaldimine (1992) (27)
Theoretical study of B2H+4 and B2H4 (1989) (27)
Quantum chemical studies of Li+ cation binding to polyalkyloxides (2002) (27)
Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies (2011) (27)
Tuning the Stability of Organic Active Materials for Nonaqueous Redox Flow Batteries via Reversible, Electrochemically Mediated Li+ Coordination (2016) (26)
THEORY AND EXPERIMENT ON THE CUPROUS-CUPRIC ELECTRON TRANSFER RATE AT A COPPER ELECTRODE (1999) (26)
Mono- and tri-ester hydrogenolysis using tandem catalysis. Scope and mechanism (2016) (25)
THE RELATIVISTIC DIRAC-COULOMB-FOCK EFFECT ON ATOMIZATION ENERGIES (1999) (25)
A theoretical study of the energy of hypofluorous acid, HOF (1989) (25)
A facile recovery process for cathodes from spent lithium iron phosphate batteries by using oxalic acid (2018) (25)
A theoretical study of the energetics of insertion of dicarbon (C2) and vinylidene into methane CH bonds (1995) (25)
Fused ring and linking groups effect on overcharge protection for lithium-ion batteries (2011) (24)
Theoretical study of GeHn, AsHn, and SeHn: Ionization energies (1990) (24)
Accurate quantum chemical energies for 133 000 organic molecules† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc02834j (2019) (24)
Theoretical studies of O2−:(H2O)n clusters (1986) (24)
Review—Understanding and Mitigating Some of the Key Factors that Limit Non-Aqueous Lithium-Air Battery Performance (2015) (23)
BF3-promoted electrochemical properties of quinoxaline in propylene carbonate (2015) (23)
A study of dimerization in water vapor by measurement of thermal conductivity (1978) (23)
Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga—Kr (1997) (23)
Valence fluctuations in the (yttrium barium copper oxide), YBa2Cu3O7-x superconductor (1988) (23)
Theroretical study of B2H+3, B2H+2, and B2H+ (1989) (23)
Raman spectra, ab initio molecular orbital calculations, vibrational analysis, and thermodynamic functions for NH3:AlX3 (X=F, Cl, Br)a) (1983) (23)
Computational Studies of Solubilities of LiO2and Li2O2in Aprotic Solvents (2017) (23)
Calculation of temporary anion states using density functional theory. (1999) (23)
Ab initio molecular orbital studies of the structure and potential energy surface of the LiAlF4 complex (1979) (23)
Theoretical investigation of Li and Be atom complexes with H2O (1985) (23)
Ab initio molecular orbital calculations on beryllium and magnesium atom reactions with water (1980) (23)
Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities (1998) (22)
Toward Improved Catholyte Materials for Redox Flow Batteries: What Controls Chemical Stability of Persistent Radical Cations? (2017) (22)
Stable Subnanometer Cobalt Oxide Clusters on Ultrananocrystalline Diamond and Alumina Supports: Oxidation State and the Origin of Sintering Resistance (2012) (22)
Theoretical investigation of sodium and magnesium atom complexes with water (1987) (22)
Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis (2012) (22)
Increased reactivity of single wall carbon nanotubes at carbon ad-dimer defect sites. (2007) (22)
Magnetism in lithium-oxygen discharge product. (2013) (21)
An organophosphine oxide redox shuttle additive that delivers long-term overcharge protection for 4 V lithium-ion batteries (2015) (21)
On comparison of experimental thermochemical data with G3 theory. (2001) (21)
Molecular Level Understanding of the Factors Affecting the Stability of Dimethoxy Benzene Catholyte Candidates from First-Principles Investigations (2016) (21)
Structure-Specific Reactivity of Alumina-Supported Monomeric Vanadium Oxide Species (2012) (21)
A Comparative Study of Redox Mediators for Improved Performance of Li–Oxygen Batteries (2020) (21)
A theoretical study of triatomic carbon-silicon mixed clusters. Relative energies and binding energies (1994) (20)
Superoxide (Electro)Chemistry on Well-Defined Surfaces in Organic Environments (2016) (20)
Ab initio SCF and CI calculations of the dipole moment function of ozone (1979) (20)
Molecular Engineering to Enable High-Voltage Lithium-Ion Battery: From Propylene Carbonate to Trifluoropropylene Carbonate (2021) (20)
Ab initio molecular orbital calculations of the first two adiabatic ionizations of the water dimer (1983) (20)
Supported Aluminum Catalysts for Olefin Hydrogenation (2017) (20)
Photoelectron spectrum and structure of B2O2 (1984) (20)
Electron distributions and ionic binding in series of alkali halide molecules (1975) (19)
Thermodynamically Leveraged Tandem Catalysis for Ester RC(O)O–R′ Bond Hydrogenolysis. Scope and Mechanism (2015) (19)
Towards room-temperature performance for lithium-polymer batteries (2002) (19)
Catalytic Upgrading of Biomass-Derived Compounds via C–C Coupling Reactions: Computational and Experimental Studies of Acetaldehyde and Furan Reactions in HZSM-5 (2015) (19)
Synthesis of Pyridine– and Pyrazine–BF3 Complexes and Their Characterization in Solution and Solid State (2016) (19)
A theoretical study of the interaction of N2 with water molecules. (H2O)n:N2, n=1–8. (1984) (19)
Atomic-Scale Study of Ambient-Pressure Redox-Induced Changes for an Oxide-Supported Submonolayer Catalyst: VOx/α-TiO2(110) (2012) (19)
Quantum Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-Hydrogen Atoms. (2020) (19)
EVALUATION OF BOND ENERGIES TO CHEMICAL ACCURACY BY QUANTUM CHEMICAL TECHNIQUES (1995) (19)
Cation additive enabled rechargeable LiOH based lithium-oxygen batteries. (2020) (18)
Lithium–sulfur battery with partially fluorinated ether electrolytes: Interplay between capacity, coulombic efficiency and Li anode protection (2019) (18)
Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo2C (001) Surface: A Density Functional Theory Study (2018) (18)
Organic Molecule Adsorption on TiO 2 Nanoparticles: A Review of Computational Studies of Surface Interactions (2007) (18)
Boron dimer: dissociation energy and ionization potentials (1990) (18)
Thermochemistry of (germanium + sulfur): IV. Critical evaluation of the thermodynamic properties of solid and gaseous germanium(II) sulfide GeS and germanium(IV) disulfide GeS2, and digermanium disulfide Ge2S2(g). Enthalpies of dissociation of bonds in GeS(g), GeS2(g), and Ge2S2(g) (1995) (18)
Origin of Unusual Acidity and Li+ Diffusivity in a Series of Water-in-Salt Electrolytes. (2020) (18)
Mass and charge transport relevant to the formation of toroidal lithium peroxide nanoparticles in an aprotic lithium-oxygen battery: An experimental and theoretical modeling study (2017) (17)
On the Constituents of Aqueous Polyselenide Electrolytes: A Combined Theoretical and Raman Spectroscopic Study (1999) (17)
THE STRUCTURE OF LiKCO3 STUDIED BY AB INITIO CALCULATIONS AND RAMAN SPECTROSCOPY (1998) (17)
Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn. (2008) (16)
The accurate determination of enthalpies of formation (1993) (16)
Alkyl Substitution Effect on Oxidation Stability of Sulfone-Based Electrolytes (2016) (16)
Further theoretical studies on B2H4 and B2H+4 (1989) (16)
Catalytic effect of under-potential deposited layers on the ferrous/ferric outer-sphere electrode reaction☆ (1992) (16)
Excited state dynamics and structures of functionalized phthalocyanines. 1. Self-regulated assembly of zinc helicenocyanine. (2005) (16)
Corrigendum: The role of nanotechnology in the development of battery materials for electric vehicles. (2017) (16)
Periodic ab initio calculations of orthoboric acid (2000) (16)
Comparison of correlation effects on the inversion barriers in CF3 and NF3+ from perturbation theory and configuration interaction (1987) (16)
The structure of molten alkali carbonates studied by neutron diffraction and ab initio calculations (1998) (16)
Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls (2001) (15)
Ab initio MO calculations of high temperature gaseous fluorine complexes MAlF4 (M = H, Li or Na): a comparative study using different basis sets (1992) (15)
Polymer supported organic catalysts for O2 reduction in Li-O2 batteries (2014) (15)
Electron affinities of germanium anion clusters, Gen− (n=2–5) (2001) (15)
An atomistically informed mesoscale model for growth and coarsening during discharge in lithium-oxygen batteries. (2015) (15)
Inelastic neutron scattering from tetramethylammonium cations occluded within zeolites (1987) (15)
Improved synthesis of a highly fluorinated boronic ester as dual functional additive for lithium-ion batteries (2011) (15)
Quantum chemical study of TiO2/dopamine-DNA triads (2007) (15)
Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies (1995) (15)
Highly Active Rhenium-, Ruthenium-, and Iridium-Based Dichalcogenide Electrocatalysts for Oxygen Reduction and Oxygen Evolution Reactions in Aprotic Media (2020) (15)
Theoretical study of methyl hypoflourite (CH3OF) and related compounds (1991) (15)
Influence of electronic type purity on the lithiation of single-walled carbon nanotubes. (2014) (14)
Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (LiBOB) Salt in the Electrolyte of an Aprotic Li–O2 Battery (2014) (14)
Carbocation Stability in H-ZSM5 at High Temperature. (2015) (14)
Water Oxidation Catalysis via Size-Selected Iridium Clusters (2018) (14)
Implications of the Unpaired Spins in Li–O2 Battery Chemistry and Electrochemistry: A Minireview (2015) (13)
Theoretical Exploration of Various Lithium Peroxide Crystal Structures in a Li-Air Battery (2015) (13)
Structure and dynamics of molten aluminium and gallium trihalides. II: Raman spectroscopy and ab initio calculations (1994) (13)
Thermodynamics of (germanium + selenium): a review and critical assessment (1996) (13)
Investigation of association reactions in polar gases using the pressure and temperature dependence of thermal conductivity (1982) (13)
Scalar relativistic effects on energies of molecules containing atoms from hydrogen through argon (2001) (13)
Molecular orbital studies of Al2F6 and Al2Cl6 using a minimal basis set (1978) (12)
Asymmetric Form of Redox Shuttle Based on 1,4-Di-tert-butyl-2,5-dimethoxybenzene (2013) (12)
Molecular orbital studies of S2N2, (SN)2, and (SN)3 using a minimal basis set (1977) (12)
Mechanistic Insights into the Hydrogenolysis of Levoglucosanol over Bifunctional Platinum Silica–Alumina Catalysts (2018) (11)
Molecular Engineering toward Stabilized Interface: An Electrolyte Additive for High-Performance Li-Ion Battery (2014) (11)
The Effect of Potassium Impurities Deliberately Introduced into Activated Carbon Cathodes on the Performance of Lithium-Oxygen Batteries. (2015) (11)
Evidence for dimeric and tetrameric water clusters in HZSM-5 (1997) (11)
Density Functional Based Tight Binding Study of C2 and CN Deposition on (100) Diamond Surface (2001) (11)
A physical pulverization strategy for preparing a highly active composite of CoOx and crushed graphite for lithium-oxygen batteries. (2014) (10)
Theoretical study of the ionization of B2H5 (1989) (10)
A theoretical study of the solvation of oxygen in water (1984) (10)
Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca2+ Coordination in Well-Dissociated Electrolytes (2020) (10)
The definition of core electrons. (2001) (10)
Theoretical Studies of CN and C 2 Addition to a (100)–(2 × 1) Diamond Surface: Nanocrystalline Diamond Growth Mechanisms (2005) (10)
Computational nano-morphology: modeling shape as well as size. (2005) (10)
Structure of the ambient temperature alkali metal molten salt AlCl3/LiSCN (2001) (10)
Strain-Driven Mn-Reorganization in Overlithiated LixMn2O4 Epitaxial Thin-Film Electrodes (2018) (10)
Bonding of a water molecule to a copper atom (1991) (10)
Migration of Single Iridium Atoms and Tri-iridium Clusters on MgO Surfaces: Aberration-Corrected STEM Imaging and Ab Initio Calculations. (2015) (10)
Solvation Structure and Dynamics of Mg(TFSI)2 Aqueous Electrolyte (2021) (10)
Investigation of Delamination-Induced Performance Decay at the Cathode/LLZO Interface (2021) (10)
UNCERTAINTY CLASSIFICATION AND VISUALIZATION OF MOLECULAR INTERFACES (2013) (9)
Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica (2018) (9)
Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration (2019) (9)
Theoretical study of the potential energy surface of diglyme. (1997) (9)
High-Rate Long Cycle-Life Li-Air Battery Aided by Bifunctional InX3 (X = I and Br) Redox Mediators. (2021) (9)
COMPUTATIONAL MATERIALS CHEMISTRY: METHODS AND APPLICATIONS (2011) (9)
Ab initio molecular orbital calculation and semiempirical analysis of the vibrational frequencies and force constants of ONF and FON (1986) (9)
Molecular Orbital Structures for Small Organic Molecules and Cations (2007) (9)
Charge Transport Properties of Lithium Superoxide in Li–O2 Batteries (2020) (9)
A contracted bromine basis set for use in calculation of molecular energies (1991) (9)
A theoretical study of the inversion barrier in NF3 (1987) (9)
Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water (2007) (9)
Hot and Dry Deep Crustal Xenoliths from Tibet (2000) (8)
MULTI-SCALE MODELING OF TITANIUM DIOXIDE: CONTROLLING SHAPE WITH SURFACE CHEMISTRY (2005) (8)
AB initio molecular orbital studies of the structures and potential energy surfaces of the BeAlF5 and MgAlF5 complexes (1982) (8)
Molecular-level insights into the reactivity of siloxane-based electrolytes at a lithium-metal anode. (2014) (8)
Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods (2012) (8)
Theoretical Studies of Growth Reactions on Diamond Surfaces (2004) (8)
Identification of Active Metal Carbide and Nitride Catalytic Facets for Hydrodeoxygenation Reactions (2021) (8)
Theoretical investigation into the nature of the second vertical ionic state of the water dimer (1984) (8)
High Performance Air Breathing Flexible Lithium-Air Battery. (2021) (8)
Effect of boron substitution on the electronic structure of nanographene and its relevance to the thermoelectric transport properties in nanocarbon ensembles (2009) (7)
Toward Bottom-Up Understanding of Transport in Concentrated Battery Electrolytes (2022) (7)
Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing (2021) (7)
Molecular orbital calculation of migration barriers in the lithium tetrafluoroaluminate and magnesium pentafluoroaluminate complexes (1982) (7)
The vapour phase complex HFAlF3. A new ab initio molecular orbital study (1993) (7)
Vibrational Energies for Isotopically Substituted Water: Application to Laser Isotope Separation (1976) (7)
Computational Materials Chemistry (2005) (7)
Nanostructured Conductive Metal Organic Frameworks for Sustainable Low Charge Overpotentials in Li-Air Batteries. (2021) (7)
G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry (2005) (7)
Theoretical study of the ionization potential of thymine : effect of adding conjugated functional groups. (2003) (7)
Molecular Dynamics Simulations of Nanodiamond Graphitization (2010) (7)
Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations. (2021) (7)
Molten salt electrolytes. I. Experimental and theoretical studies of LiI/AlCl3 (2001) (7)
Enhancing the performance of lithium oxygen batteries through combining redox mediating salts with a lithium protecting salt (2021) (6)
Theoretical studies of hydrogen-bonded complexes of H3SiO(H)AlH3 with OH2, NH3, and CH4 (1994) (6)
In Situ Formed Ir3Li Nanoparticles as Active Cathode Material in Li-Oxygen Batteries. (2019) (6)
Investigation of thermochemistry associated with the carbon-carbon coupling reactions of furan and furfural using ab initio methods. (2014) (6)
Smart Polymeric Cathode Material with Intrinsic Overcharge Protection Based on a 2,5‐Di‐tert‐butyl‐ 1,4‐dimethoxybenzene Core Structure (2012) (6)
Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal. (2018) (6)
Atomic-level modeling of organic electrolytes in lithium-ion batteries (2013) (6)
Impact of Co-Solvent and LiTFSI Concentration on Ionic Liquid-Based Electrolytes for Li-S Battery (2020) (6)
Studies of hydrogen bonding in the vapor phase by measurement of thermal conductivity and molecular orbital calculations: Methanol–water binary mixtures (1981) (5)
Vibrational analysis and ab initio molecular orbital calculations of the molecular force constants of gaseous CF4 and SiF4 (1985) (5)
Effect of Ni Dopant on Furan Activation over Mo2C Surface: Insights from First-Principles-Based Microkinetic Modeling (2020) (5)
Increasing Ionic Conductivity of Poly(ethylene oxide) by Reaction with Metallic Li (2021) (5)
Correction: Corrigendum: A nanostructured cathode architecture for low charge overpotential in lithium-oxygen batteries (2014) (5)
Nanoparticle uptake: Charge matters in fish (2010) (5)
Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models. (2021) (5)
Ionic conductivity of new ambient temperature alkali metal glasses AlCl3/NaN(CN)2 (2000) (5)
Understanding the Impact of a Nonafluorinated Ether-Based Electrolyte on Li-S Battery (2019) (5)
Oxide‐Based Solid‐State Batteries: A Perspective on Composite Cathode Architecture (2022) (5)
Accurate Theoretical Studies of Small Elemental Clusters (1995) (5)
Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment (2021) (5)
Morse-Smale Analysis of Ion Diffusion in Ab Initio Battery Materials Simulations (2015) (4)
Basis set additivity in calculation of ionization potentials of AHn compounds (1989) (4)
Computational studies of polyelectrolytes containing zeolitic fragments (1999) (4)
Electron binding energy and long‐range electronic coupling: A theoretical study (1996) (4)
A First-Principles Investigation of Gas-Phase Ring-Opening Reaction of Furan over HZSM-5 and Ga-Substituted ZSM-5 (2019) (4)
Carbon nanotunnels form from single-walled carbon nanotubes interacting with a diamond (100)–(2 × 1) surface (2011) (4)
A room temperature rechargeable Li2O-based lithium-air battery enabled by a solid electrolyte (2023) (4)
Tackling the Capacity Fading Issue of Li–S Battery by a Functional Additive—Hexafluorobenzene (2020) (4)
Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory (2011) (4)
C2 adsorption on the (100) diamond surface: periodic and large cluster calculations (2005) (4)
Energetics of Reaction of Al3+ with O2− in an Alkali Halide Environment Comparisons of ab initio Molecular Orbital Calculations with Molten Salt Data (1984) (4)
UHF calculations for five-atom diamond clusters (1976) (4)
Quantum-Chemical Methods for Accurate Theoretical Thermochemistry (2001) (3)
Atomistic and First Principles: Computational Studies of LiO 2 Batteries (2014) (3)
Quantum Chemical Studies of Li Ion Hopping Mechanism in Polymer Electrolytes (2007) (3)
Atomistic Simulations of Nanoporous Anodic Aluminum Oxide (2005) (3)
A re-examination of the BeOH2 complex (1991) (3)
AB initio calculation of the structure and intermolecular vibrational frequencies of the H3CCN⋯HF complex (1979) (3)
Cover Picture: Thermochemistry and Reaction Barriers for the Formation of Levoglucosenone from Cellobiose (ChemCatChem 2/2012) (2012) (3)
An abinitio molecular orbital study of the first two bands in the photoelectron spectrum of hydroxylamine (NH2OH) (1982) (3)
Inelastic Neutron Scattering from Non-Framework Species Within Zeolites (1990) (3)
Prediction of reduction potentials with quantum chemical methods. (2001) (3)
Ab initio calculation of K—shell ionization potentials for some fluorinated methanes and methanol (1977) (3)
Hyperfine Splitting of the Interaction Energy in H + D and in D + D (1968) (3)
A New Cathode Material for a Li–O2 Battery Based on Lithium Superoxide (2022) (3)
Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries (1999) (3)
Oxygen stoichiometry, structural transitions, and thermodynamic behavior of the YBa2Cu3O(x) system (1989) (3)
Cation Additive Enabled Rechargeable LiOH‐Based Lithium–Oxygen Batteries (2020) (2)
Theoretical study of the interaction of N/sub 2/ with water molecules. (H/sub 2/O)/sub n/:N/sub 2/, n = 1--8 (1984) (2)
Ab initio calculations on hydrogen bonding in alcohols: Dimers of CH3OH, CH3CH2OH, and CF3CH2OH (2009) (2)
Self consistent tight binding model for dissociable water. (2012) (2)
Quantum Chemical Studies of Growth Mechanisms of Ultrananocrystalline Diamond (2005) (2)
Improving the Accuracy of Composite Methods: A G4MP2 Method with G4-like Accuracy and Implications for Machine Learning. (2022) (2)
EXPERIMENTAL AND THEORETICAL STUDIES OF MECHNISMS IN THE HOMOGENEOUS CATALYTIC ACTIVATION OF CARBON MONOXIDE (1981) (2)
Hydrogen Activation by Silica-Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals. (2018) (2)
Manipulation of Origin of Life Molecules: Recognizing Single-Molecule Conformations in β-Carotene and Chlorophyll-a/β-Carotene Clusters. (2018) (2)
Ab initio and density functional studies of hydrocarbon adsorption in zeolites. (1998) (2)
Mechanistic Insights into the Conversion of Biorenewable Levoglucosanol to Dideoxysugars (2020) (2)
Cover Picture: Acid-Catalyzed Furfuryl Alcohol Polymerization: Characterizations of Molecular Structure and Thermodynamic Properties (ChemCatChem 9/2011) (2011) (2)
Insights into the Interaction of Redox Active Organic Molecules and Solvents with the Pristine and Defective Graphene Surfaces from Density Functional Theory (2020) (2)
Photoionization mass spectrometric study and ab initio calculations of ionization and bonding in P--H compounds; heats of formation, bond energies, and the /sup 3/B/sub 1/--/sup 1/A/sub 1/ separation in PH/sup +//sub 2/ (1986) (2)
Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials (2004) (2)
Ab initio molecular orbital study of Fe2Cl6 and FeAlCl6 (2000) (2)
Author Correction: Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol (2020) (2)
Theoretical studies of copper oxide clusters: Prediction of an electronically driven phase separation in YBa/sub 2/Cu/sub 3/O/sub x/ (1987) (1)
Frontispiece: Implications of the Unpaired Spins in Li–O2 Battery Chemistry and Electrochemistry: A Minireview (2015) (1)
A theoretical study of the oxygen K absorption edge in cluster models of sodalite. (1993) (1)
Computational studies of lithium affinities for zeolitic fragments (2000) (1)
RAMAN SPECTRA, AB INITIO MOLECULAR ORBITAL CALCULATIONS, VIBRATIONAL ANALYSIS, AND THERMODYNAMIC FUNCTIONS FOR AMMONIA:ALX3 (X = F,CL,BR) (1983) (1)
Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes. (2021) (1)
Addendum to “Gaussian-3 and related methods for accuratethermochemistry,” L.A. Curtiss, K. Raghavachari (2002) Theoretical Chemistry Accounts 108:61–70 (2003) (1)
One-Dimensional Lateral Force Anisotropy at the Atomic Scale in Sliding Single Molecules on a Surface. (2021) (1)
Aprotic Electrolytes in Li–Air Batteries (2014) (1)
Understanding the Solid-State Electrode-Electrolyte Interface of a Model System Using First-Principles Statistical Mechanics and Thin-Film X-ray Characterization. (2022) (1)
Unprecedented Multifunctionality in 1D Nb 1‐ x Ta x S 3 Transition Metal Trichalcogenide Alloy (2022) (1)
Theoretical Studies of UNCD Synthesis and Properties (2006) (1)
Comparative study of associated species in vapors of alcohols and water by measurement of thermal conductivity. [Association as dimers or tetramers; 2,2,2-trifluoroethanol] (1977) (1)
Coordination-Dependent Chemical Reactivity of TFSI Anions at a Mg Metal Interface. (2023) (1)
Multicomponent Phase Separation in Ternary Mixture Ionic Liquid Electrolytes. (2021) (1)
Thermal Conductivity Measurements and Molecular Association: Ethanol Vapor (1983) (1)
Assessment of parametrized core correlation schemes in Gaussian-3 theory (2002) (1)
Size-and composition optimized sub-nanometer and nm size catalysts for low-temperature jet-fuel activation (2011) (1)
Some Aspects of the Nonstoichiometric and Thermodynamic Behavior of the YBa 2 Cu 3 O z System (1989) (1)
Recent advances in computational thermochemistry and challenges for the future. (1999) (1)
Unprecedented Multifunctionality in 1D Nb1‐xTaxS3 Transition Metal Trichalcogenide Alloy (2022) (1)
Accurate thermochemistry for medium-sized and large molecules (1997) (1)
Uncertainty Classification of Molecular Interfaces (2011) (1)
Valence Fluctuations in the YBa2Cu3O7-x Superconductor. (1988) (1)
Electronic Properties of Ir3Li and Ultra-nanocrystalline Lithium Superoxide Formation (2021) (1)
Electronic structure studies of the interaction of water with a Cu (100) surface. (2000) (1)
Catalysis by sub-nanometer size gold clusters (2011) (1)
Effect of Al and B Substitution on the Electronic Structure and Thermoelectric Properties of Silicon Carbide Nanoparticles (2011) (1)
Toward a reliable computational description of hydrocarbon activation in zeolites : a study of cracking, dehydrogenation, and H/D Exchange of alkanes in H-ZSM-5. (2000) (0)
Quantum Chemical Studies of Lithium Polymer Electrolytes (2006) (0)
Density Functional and Neutron Studies of Lithium Polymer Electrolytes (1998) (0)
Subnanometer cobalt clusters: Low temperature oxidative dehydrogenation catalysts (2014) (0)
Computational Studies of Structure and Catalytic Activity of Vanadia for Propane Oxidative Dehydrogenation (2014) (0)
First-Principles Study of Photochemical Activation of CO2 by (2012) (0)
Subnanometer cobalt oxide clusters as selective low temperature oxidative dehydrogenation catalysts (2019) (0)
SCF COMPUTATIONS ON SOME POLYSULFUR NITRIDE FRAGMENTS (1976) (0)
Deactivation of redox mediators in lithium-oxygen batteries by singlet oxygen (2019) (0)
Theoretical Study of Methyl Hypofluorite (CH3OF) and Related Compounds. (1992) (0)
AB Initio Molecular Orbital Calculation of the Vibrational Frequencies of XY 4 - n Anions (1986) (0)
The rate-limiting step for alkane dehydrogenation in zeolite H-ZSM-5. (2000) (0)
Theoretical studies of small copper oxide clusters and possible relevance to superconductivity (1989) (0)
Density Functional Theory Studies of Growth and Properties of Li2CO3 on a Graphite Surfaces (2011) (0)
Session A – Organic Photovoltaics-Grand Ballroom South Parallel (2011) (0)
Ab initio calculations on hydrogen bonding in alcohols: dimers of CH/sub 3/OH, CH/sub 3/CH/sub 2/OH, and CF/sub 3/CH/sub 2/OH (1977) (0)
Natural bond orbital analysis of charge transfer in Al/sub 4//hor ellipsis/CO and Al/sub 4//hor llipsis/NH/sub 3/ (1987) (0)
Subnanometer Size Effects Increased Silver Activity for Direct Propylene Epoxidation via (0)
Microstructural Characterization of Air Electrode Architectures in Lithium-Oxygen Batteries (2015) (0)
AB INITIO MOLECULAR ORBITAL CALCULATION OF THE DIPOLE MOMENT FUNCTION OF OZONE (1975) (0)
The Role of Lithium Superoxide in Li-O2 Batteries (2016) (0)
An SECM‐Based Spot Analysis for Redoxmer‐Electrode Kinetics: Identifying Redox Asymmetries on Model Graphitic Carbon Interfaces (2022) (0)
Dialkylimidazolium chloroaluminates: Ab initio calculations, Raman and neutron scattering measurements (1993) (0)
Catholyte Development for Non-Aqueous Redox Flow Batteries (2015) (0)
Back Cover: Magnetism in Lithium–Oxygen Discharge Product (ChemSusChem 7/2013) (2013) (0)
Chemical Engineering Division Physical Inorganic Chemistry Annual Report: July 1975-June 1976 (1974) (0)
Novel Co‐Catalytic Activities of Solid and Liquid Phase Catalysts in High‐Rate Li‐Air Batteries (2022) (0)
PHOTOELECTRON SPECTRUM AND STRUCTURE OF BORON OXIDE (B2O2) (1984) (0)
Reaction Mechanisms for Growth of Diamond Thin-Films from Buckyball Precursors (1996) (0)
Propane Oxidative Dehydrogenation on Vanadium Oxide Molecules and Supported Clusters : A Density Functional Study (2006) (0)
(Battery Division Research Award) Advanced Energy Storage Systems for Enabling Electrification of Vehicles “Lithium Ion & Beyond” (2019) (0)
Tiny trimer, big result (2010) (0)
A Density Functional Study of the Structures and Energies of Vanadium Oxide Clusters on a ( 001 ) Anatase Support (2006) (0)
Cover Picture: Cation Additive Enabled Rechargeable LiOH‐Based Lithium–Oxygen Batteries (Angew. Chem. Int. Ed. 51/2020) (2020) (0)
ectrochemical properties of quinoxaline in propylene carbonate † (2015) (0)
Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol (2019) (0)
Theoretical Study of B2H+ 5, B2H+ 6, and B2H6. (1989) (0)
First Principles Study of the Interfacial Structure Between Spinel LiMn 2 O 4 and Protective Thin Films (2016) (0)
SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction] (1979) (0)
Theoretical study of the reaction of AlF/sub 4//sup -/ and AlCl/sub 4//sup -/ with oxide and sulfide ions (1983) (0)
Ab initio molecular orbital calculations of molten salt vapor complexes using Gaussian-2 theory: LiAlF{sub 4} and NaAlF{sub 4} (1993) (0)
Further Theoretical Studies on B2H4 and B2H+ 4. (1990) (0)
Computational Modeling of Lithium Ion Conduction in Li-Fe-O Systems (2011) (0)
Direct Visualization of 3-Dimensional Force and Energy Map of a Single Molecular Switch (2021) (0)
Catalytic Effect of Under‐Potential Deposited (UPD) Layers on the Ferrous/Ferric Outer‐Sphere Electrode Reaction. (1992) (0)
Theoretical study of the energies of BH/sub n/ compounds (1988) (0)
Insights Towards Mitigated Mn Dissolution through Structure-Sensitive Al2O3 Film Nucleation on LiMn2O4 By Atomic Layer Deposition (2017) (0)
Building Stable Radical Cations for Non-Aqueous Redox Flow Batteries (2016) (0)
Ab initio molecular orbital calculations on hydrogen bonding in binary water-alcohol mixtures: (CH3OH)2(H2O), (CH3OH) (H2O)2, and (CF3CH2OH)(H2O) (2009) (0)
Theoretical Study of the Reaction of and with Oxide and Sulfide Ions (1984) (0)
Microscopic calculations to predict the temperature dependence of the electron transfer rate in the outer sphere reaction Fe/sup 3+/ yields Fe/sup 2+/ at a gold electrode (1987) (0)
Characterization of Association in Pyridine Vapor by Measurement of Thermal Conductivity (1983) (0)
Methane catalysis by platinum tetramers supported by carbon nanotubes (2011) (0)
Toward a Reliable ComputationalDescription ofHydrocarbon Activationin Zeolites: AStudy ofCracking,Dehydrogenation, andH/DExchange ofAlkanes (2001) (0)
Molecular Level Understanding of the Interactions Between Reaction Intermediates of Li-S Energy Storage Systems and Ether Solvents (2019) (0)
Cover Picture: Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (LiBOB) Salt in the Electrolyte of an Aprotic Li–O2 Battery (Energy Technol. 4/2014) (2014) (0)
Photoelectron spectrum and structure of B/sub 2/O/sub 2/ (1984) (0)
Computational studies of Bronsted acid sites in zeolites (1995) (0)
Efficient Electrocatalytic Conversion of CO2 to Ethanol Enabled by Imidazolium-Functionalized Ionomer Confined Molybdenum Phosphide (2022) (0)
Chapter 3 – Theoretical Studies of UNCD Properties (2012) (0)
Redox Flow Batteries: Annulated Dialkoxybenzenes as Catholyte Materials for Non‐aqueous Redox Flow Batteries: Achieving High Chemical Stability through Bicyclic Substitution (Adv. Energy Mater. 21/2017) (2017) (0)
A KMnO4-Generated Colloidal Electrolyte for Redox Mediation and Anode Protection in a Li-Air Battery. (2022) (0)
AB INITIO molecular orbital studies of some high temperature metal halide complexes. [300/sup 0/--500/sup 0/C] (1978) (0)
Orbital angular momentum microlaser (2016) (0)
Materials Design Workbench: An open-access database for materials and molecular design (2011) (0)
Atomic Scale Proximity Effect at a Molecular Superconductor-Metal Boundary (2017) (0)
The Heat of Formation of Formaldimine. (1992) (0)
AB Initio Molecular Orbital Investigation of the Structure of and (1987) (0)
The effect of co-solvent addition on Li-solvation in solvate electrolytes in Li-S batteries (2017) (0)
Oxidative decomposition mechanisms of lithium peroxide clusters: an Ab Initio study (2019) (0)
Understanding the Li Local Environment in the (ACN)2-Litfsi Solvate Electrolyte (2017) (0)
Electronic structure studies of nanocrystalline diamond grain boundaries (1999) (0)
AN AB INITIO MOLECULAR ORBITAL STUDY OF THE VIBRATIONAL FREQUENCIES OF ONF AND NOF (1985) (0)
Mechanistic Insights and Rational Design of Ca-Doped CeO2 Catalyst for Acetic Acid Ketonization (2022) (0)
CORE EXCITATIONS IN SOME CARBON CONTAINING COMPOUNDS. A STUDY IN BASIS SETS (1975) (0)
The Basic Understanding of Lithium Superoxide in Li-O$_{\mathrm{2}}$ Battery (2016) (0)
Oxygen stoichiometry, structural transitions, and thermodynamic behavior of the YBa sub 2 Cu sub 3 O sub x system (1989) (0)
Molecular Level Understanding of Magnetism in Discharge Product and Oxygen Crossover Effect At the Anode in a Li-O 2 Battery Using An Ether-Based Solvent (2013) (0)
Tunable Solid Acid Catalyst Thin Films Prepared by Atomic Layer Deposition. (2022) (0)
VARIATIONAL DETERMINATION OF INFRARED BAND POSITIONS FOR ISOTOPICALLY SUBSTITUTED WATER MOLECULES (1976) (0)
Theoretical studies of the interaction of H2O with small clusters of beryllium atoms (2009) (0)
(Invited) Computational Insight and Design of Cathode Materials and Electrolytes for Li-O2 Batteries (2015) (0)
The Role of Ultrathin Coatings on the Interfacial Reactions at LiMn 2 O 4 Surfaces (2015) (0)
Epoxidation via Subnanometer Size Effects Increased Silver Activity for Direct Propylene (2010) (0)
Hyperfine splitting of the interaction energy in H plus D and in D plus D. (1968) (0)
BF[subscript 3]-Promoted Electrochemical Properties of Quinoxaline in Propylene Carbonate (2015) (0)
Theoretical investigation of Li and Be atom complexes with H/sub 2/O (1985) (0)
Mo2c Nanoparticle-CNT Composite Electrode for Lithium-Oxygen Battery (2015) (0)
1 Theoretical Determination of Size Effects in Zeolite-2 Catalyzed Alcohol Dehydration 3 (2019) (0)
A mechanistic density functional study of partial oxidation of propene on supported subnanometer silver clusters (2010) (0)
Force Induced Single Molecule Switching (2018) (0)
Structure / Composition / Function Relationships in Supported Nanoscale Catalysts for Hydrogen (2010) (0)
Titelbild: Cation Additive Enabled Rechargeable LiOH‐Based Lithium–Oxygen Batteries (Angew. Chem. 51/2020) (2020) (0)
USE OF ATOMIC LAYER DEPOSITION OF FUNCTIONALIZATION OF NANOPOROUS BIOMATERIALS (2010) (0)
Ultrananocrystalline diamond films as electronic materials (2004) (0)
Quantum Chemical Studies of Reactivity of Carbon Dimer Defects in Carbon Nanotubes (2006) (0)
Theoretical study of the reaction of AlF/sup -//sub 4/ and AlCl/sup -//sub 4/ with oxide and sulfide ions (1983) (0)
Structure and dynamics of lithium polymer electrolytes. (1999) (0)
STRUCTURE STUDIES OF NANOCRYSTALLINE DIAMOND GRAIN BOUNDARIES (2000) (0)
Correction: Mono- and tri-ester hydrogenolysis using tandem catalysis. Scope and mechanism (2017) (0)
AN AB INITIO STUDY OF THE HARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF $CF_{4}$ AND $SiF_{4}^{\ast}$ (1984) (0)
Computational studies of water adsorption in zeolites (1995) (0)
Accelerating the evaluation of crucial descriptors for catalyst screening via message passing neural network (2022) (0)
The Basic Understanding of Lithium Superoxide in Li-O 2 Battery (2016) (0)
Batteries Annual Progress Report (FY2019) (2020) (0)
Ab Initio Binding Energies and Electron Affinities for Some Elemental Germanium and Silicon Clusters Using Gaussian-3 Theory (2002) (0)
(Invited) Computational Design of Electrolytes for Lithium-Ion Batteries (2015) (0)
Tuning the Polysulfides Chemistry in Li-S Batteries Via Electrolyte Salt Selection (2016) (0)
Restrictions on the applicability of the “whirling” coordinate of Cyvin and Brunvoll (1972) (0)
A High‐Rate Li–CO 2 Battery Enabled by 2D Medium‐Entropy Catalyst (2023) (0)
Ab initio molecular orbital studies of the structure and stability of the BeAl/sub 2/F/sub 8/ complex (1982) (0)
First-Principles Study of Photochemical Activation of CO$_2$ by Ti-based Oxides (2013) (0)
Jahn Teller effect of cations in water: The cupric ion in water (1993) (0)
Atomically precise control of rotational dynamics in charged rare-earth complexes on a metal surface (2022) (0)
Author Correction: Facet-dependent active sites of a single Cu2O particle photocatalyst for CO2 reduction to methanol (2019) (0)
Theory of the Manganese Disproportionation at the (100) Surface of LiMn2O4 (2016) (0)
Solvent Effects on Polysulﬁde Redox Kinetics and Ionic Conductivity in Lithium-Sulfur Batteries (2016) (0)
Ab Initio Molecular Orbital Studies of the Structure and Stability of the BeAl2F8 Complex (2009) (0)
Tuning the electrolyte network structure to invoke quasi-solid state sulfur conversion and suppress lithium dendrite formation in Li–S batteries (2018) (0)
Development of Highly Selective Oxidation Catalysts by Atomic Layer Deposition (2007) (0)
Theoretical evidence of water serving as a promoter for lithium superoxide disproportionation in Li-O2 batteries. (2021) (0)
Pulverization Strategy for Graphite-CoOx Composite Cathode of Lithium-Air Batteries (2015) (0)
Exploring Computational Design of Size‐Specific Subnanometer Clusters Catalysts (2012) (0)
Theoretical Study of B2H+ 3, B2H+ 2, and B2H+. (1990) (0)
Single Molecule Force Measurement: Mechanic and Symmetry Dependent Lateral Force (2018) (0)
Investigation of Charge Reactions of Li-O2 Cells with Lithium Oxide (Li2O2 ) Cathode Using Different Non-Aqueous Electrolytes (2016) (0)
SPECIATION OF PLUTONIUM IN WATER (1998) (0)
Computational Studies of Lithium Manganese and Nickel-Manganese Oxide Spinel Surfaces (2015) (0)
Trends in the Reactivity of CO and Light Oxygenates on Subnanometer Metal Clusters : A Density Functional Study (2008) (0)
Inelastic Neutron Scattering from Tetramethylammonium Cations Occluded within Zeolites. (1987) (0)
Hydrogen production from methanol on transition metals: A study of thermodynamics and kinetics on subnanometer clusters (2010) (0)

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