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Top Articles

#TitleJournalYearCitations
1Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199391,707
2A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201035,972
3Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198334,333
4Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195330,367
5Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198927,560
6Molecular dynamics with coupling to an external bathJournal of Chemical Physics198425,760
7Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199324,656
8The 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 functionalsTheoretical Chemistry Accounts200823,928
9Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracyPhysical Chemistry Chemical Physics200520,342
10The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics197020,046
11Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsThe Journal of Physical Chemistry199418,849
12van der Waals Volumes and RadiiThe Journal of Physical Chemistry196418,361
13A smooth particle mesh Ewald methodJournal of Chemical Physics199518,266
14A modified single solution method for the determination of phosphate in natural watersAnalytica Chimica Acta196216,980
15A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics200015,067
16Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198014,940
17Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198514,629
18A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198414,484
19A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199314,273
20Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199914,178
21NMRPipe: A multidimensional spectral processing system based on UNIX pipesJournal of Biomolecular NMR199514,090
22Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics200314,063
23GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationJournal of Chemical Theory and Computation200813,875
24Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesJournal of Chemical Physics197213,735
25Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199213,437
26Electronics and optoelectronics of two-dimensional transition metal dichalcogenidesNature Nanotechnology201213,346
27All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins†Journal of Physical Chemistry B199812,915
28Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198512,620
29Single-layer MoS2 transistorsNature Nanotechnology201112,612
30Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface TensionsJournal of Physical Chemistry B200912,475
31Canonical sampling through velocity rescalingJournal of Chemical Physics200711,867
32Superior Thermal Conductivity of Single-Layer GrapheneNano Letters200811,726
33A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)Chemical Physics Letters200411,492
34The missing term in effective pair potentialsThe Journal of Physical Chemistry198711,279
35Long-range corrected hybrid density functionals with damped atom–atom dispersion correctionsPhysical Chemistry Chemical Physics200810,464
36Kinetics of Phase Change. I General TheoryJournal of Chemical Physics193910,185
37Critical Review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (⋅OH/⋅O− in Aqueous SolutionJournal of Physical and Chemical Reference Data198810,156
38Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IJournal of Chemical Physics19559,886
39Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to BiJournal of Chemical Physics19859,349
40Raman Spectrum of GraphiteJournal of Chemical Physics19709,322
41An all‐electron numerical method for solving the local density functional for polyatomic moleculesJournal of Chemical Physics19909,193
42The ORCA program systemWiley Interdisciplinary Reviews: Computational Molecular Science20129,098
43From molecules to solids with the DMol3 approachJournal of Chemical Physics20009,082
44Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic MoleculesJournal of Chemical Physics19719,062
45The Optical Properties of Metal Nanoparticles:  The Influence of Size, Shape, and Dielectric EnvironmentJournal of Physical Chemistry B20039,036
46Abundances of the elements: Meteoritic and solarGeochimica Et Cosmochimica Acta19898,968
47Dispersion and Absorption in Dielectrics I. Alternating Current CharacteristicsJournal of Chemical Physics19418,826
48Natural population analysisJournal of Chemical Physics19858,757
49Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell CathodeJournal of Physical Chemistry B20048,672
50Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argonJournal of Chemical Physics19938,623
51Free Energy of a Nonuniform System. I. Interfacial Free EnergyJournal of Chemical Physics19588,589
52Exact stochastic simulation of coupled chemical reactionsThe Journal of Physical Chemistry19778,570
53Fully optimized contracted Gaussian basis sets for atoms Li to KrJournal of Chemical Physics19928,555
54Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18Journal of Chemical Physics19808,514
55Processable aqueous dispersions of graphene nanosheetsNature Nanotechnology20088,393
56A molecular dynamics method for simulations in the canonical ensembleMolecular Physics19848,175
57Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to KrJournal of Chemical Physics19948,170
58A Theory of Sensitized Luminescence in SolidsJournal of Chemical Physics19537,966
59Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent ModelJournal of Physical Chemistry A19987,948
60Electronic structure calculations on workstation computers: The program system turbomoleChemical Physics Letters19897,917
61Emerging Photoluminescence in Monolayer MoS2Nano Letters20107,897
62Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of NucleiJournal of Chemical Physics19407,856
63Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effectsChemical Physics19817,777
64Graphene-Based UltracapacitorsNano Letters20087,599
65Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis setsJournal of Chemical Physics19847,488
66Nanocarriers as an emerging platform for cancer therapyNature Nanotechnology20077,469
67A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters19897,448
68ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SBJournal of Chemical Theory and Computation20157,322
69Roll-to-roll production of 30-inch graphene films for transparent electrodesNature Nanotechnology20107,294
70Spin Diffusion Measurements: Spin Echoes in the Presence of a Time‐Dependent Field GradientJournal of Chemical Physics19657,292
71PLS-regression: a basic tool of chemometricsChemometrics and Intelligent Laboratory Systems20017,224
72Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elementsJournal of Chemical Physics19827,209
73Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle pointsJournal of Chemical Physics20007,115
74Black phosphorus field-effect transistorsNature Nanotechnology20147,071
75Titanium dioxide photocatalysisJournal of Photochemistry and Photobiology C: Photochemistry Reviews20006,961
76The surface science of titanium dioxideSurface Science Reports20036,917
77Phospho‐olivines as Positive‐Electrode Materials for Rechargeable Lithium BatteriesJournal of the Electrochemical Society19976,885
78Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color GamutNano Letters20156,814
79Intensities of Crystal Spectra of Rare‐Earth IonsJournal of Chemical Physics19626,660
80Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale FactorsThe Journal of Physical Chemistry19966,586
81Results obtained with the correlation energy density functionals of becke and Lee, Yang and ParrChemical Physics Letters19896,521
82A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry19936,453
83Chitin and chitosan: Properties and applicationsProgress in Polymer Science20066,205
84Raman spectra of pyridine adsorbed at a silver electrodeChemical Physics Letters19746,200
85Constitution of Binary AlloysJournal of the Electrochemical Society19586,114
86GROMACS 3.0: a package for molecular simulation and trajectory analysisJournal of Molecular Modeling20016,085
87Avogadro: an advanced semantic chemical editor, visualization, and analysis platformJournal of Cheminformatics20126,063
88Polymer/layered silicate nanocomposites: a review from preparation to processingProgress in Polymer Science20036,062
89Open Babel: An open chemical toolboxJournal of Cheminformatics20116,039
90Chemical methods for the production of graphenesNature Nanotechnology20096,035
91A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsJournal of Chemical Physics19975,950
92Granulation, Phase Change, and Microstructure Kinetics of Phase Change. IIIJournal of Chemical Physics19415,944
93Partial least-squares regression: a tutorialAnalytica Chimica Acta19865,927
94An approach to correlate tandem mass spectral data of peptides with amino acid sequences in a protein databaseJournal of the American Society for Mass Spectrometry19945,912
95High-performance lithium battery anodes using silicon nanowiresNature Nanotechnology20085,860
96Boron nitride substrates for high-quality graphene electronicsNature Nanotechnology20105,794
97TiO2 photocatalysis and related surface phenomenaSurface Science Reports20085,758
98Accurate Coulomb-fitting basis sets for H to RnPhysical Chemistry Chemical Physics20065,695
99A full coupled‐cluster singles and doubles model: The inclusion of disconnected triplesJournal of Chemical Physics19825,682
100An improved algorithm for reaction path followingJournal of Chemical Physics19895,658