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citing journals

Top Articles

#TitleJournalYearCitations
1Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageMolecular Physics20152,561
2ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon OxidationJournal of Physical Chemistry A20081,892
3Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reactionScience20161,292
4Nanomaterials and Water Purification: Opportunities and ChallengesJournal of Nanoparticle Research20051,017
5From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical propertiesProceedings of the National Academy of Sciences of the United States of America2004863
6High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splittingNature Communications2018812
7Covalent Organic Frameworks as Exceptional Hydrogen Storage MaterialsJournal of the American Chemical Society2008746
8Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations†Journal of Physical Chemistry B2004586
9Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum ModelsJournal of Physical Chemistry B2008567
10Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworksChemical Society Reviews2009535
11Phosphofructokinase 1 Glycosylation Regulates Cell Growth and MetabolismScience2012527
12Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageJournal of Chemical Physics2021518
13Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDXPhysical Review Letters2003495
14Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese PorphyrinScience2012478
15Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysisNature Catalysis2019464
16Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metalsProceedings of the National Academy of Sciences of the United States of America2016462
17Structure of PAMAM Dendrimers:  Generations 1 through 11Macromolecules2004455
18A bonding model for gold(I) carbene complexesNature Chemistry2009451
19Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubesNanotechnology1998448
20Accurate Band Gaps for Semiconductors from Density Functional TheoryJournal of Physical Chemistry Letters2011444
21Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenesJournal of the American Chemical Society2016444
22Mechanically bonded macromoleculesChemical Society Reviews2010428
23The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluidsJournal of Chemical Physics2003426
24Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations:  Effect of Monomeric SequenceJournal of Physical Chemistry B2004425
25Lithium-Doped Metal-Organic Frameworks for Reversible H2Storage at Ambient TemperatureJournal of the American Chemical Society2007418
26ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic MaterialsJournal of Physical Chemistry A2011401
27Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force FieldJournal of the American Chemical Society2005395
28Oxygen‐Vacancy Abundant Ultrafine Co3O4/Graphene Composites for High‐Rate Supercapacitor ElectrodesAdvanced Science2018392
29Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon NanotubesJournal of Physical Chemistry A2005390
30Effect of Solvent and pH on the Structure of PAMAM DendrimersMacromolecules2005389
31Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reactionProceedings of the National Academy of Sciences of the United States of America2018380
32Thermal decomposition of RDX from reactive molecular dynamicsJournal of Chemical Physics2005366
33Anion–arene adducts: C–H hydrogen bonding, anion–π interaction, and carbon bonding motifsChemical Communications2008361
34Melting and crystallization in Ni nanoclusters: The mesoscale regimeJournal of Chemical Physics2001345
35Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kineticsProceedings of the National Academy of Sciences of the United States of America2009332
36Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensorsJournal of Computational Chemistry2004328
37Monolayer atomic crystal molecular superlatticesNature2018323
38Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foamNature Communications2016312
39Thermal conductivity of diamond and related materials from molecular dynamics simulationsJournal of Chemical Physics2000307
40New Alkali Doped Pillared Carbon Materials Designed to Achieve Practical Reversible Hydrogen Storage for TransportationPhysical Review Letters2004307
41Unexpected discovery of low-cost maricite NaFePO4as a high-performance electrode for Na-ion batteriesEnergy and Environmental Science2015299
42Radically enhanced molecular recognitionNature Chemistry2010280
43Prediction of structure and function of G protein-coupled receptorsProceedings of the National Academy of Sciences of the United States of America2002276
44Dendrimer Enhanced Ultrafiltration. 1. Recovery of Cu(II) from Aqueous Solutions Using PAMAM Dendrimers with Ethylene Diamine Core and Terminal NH2GroupsEnvironmental Science & Technology2005272
45Strain Rate Induced Amorphization in Metallic NanowiresPhysical Review Letters1999268
46Gold‐Catalyzed Intramolecular Aminoarylation of Alkenes: CC Bond Formation through Bimolecular Reductive EliminationAngewandte Chemie - International Edition2010264
47Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics SimulationsJournal of Physical Chemistry A2009257
48Antibody Catalysis of the Oxidation of WaterScience2001254
49Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-NiPhysical Review B1999252
50PAMAM Dendrimers Undergo pH Responsive Conformational Changes without SwellingJournal of the American Chemical Society2009249