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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
8A smooth particle mesh Ewald methodJournal of Chemical Physics199518,266
9A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics200015,067
10Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198014,940
11Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198514,629
12A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198414,484
13A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199314,273
14Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199914,178
15Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics200314,063
16Self—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
17Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199213,437
18Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198512,620
19Canonical sampling through velocity rescalingJournal of Chemical Physics200711,867
20Kinetics of Phase Change. I General TheoryJournal of Chemical Physics193910,185
21Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IJournal of Chemical Physics19559,886
22Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to BiJournal of Chemical Physics19859,349
23Raman Spectrum of GraphiteJournal of Chemical Physics19709,322
24An all‐electron numerical method for solving the local density functional for polyatomic moleculesJournal of Chemical Physics19909,193
25From molecules to solids with the DMol3 approachJournal of Chemical Physics20009,082
26Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic MoleculesJournal of Chemical Physics19719,062
27Dispersion and Absorption in Dielectrics I. Alternating Current CharacteristicsJournal of Chemical Physics19418,826
28Natural population analysisJournal of Chemical Physics19858,757
29Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argonJournal of Chemical Physics19938,623
30Free Energy of a Nonuniform System. I. Interfacial Free EnergyJournal of Chemical Physics19588,589
31Fully optimized contracted Gaussian basis sets for atoms Li to KrJournal of Chemical Physics19928,555
32Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18Journal of Chemical Physics19808,514
33Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to KrJournal of Chemical Physics19948,170
34A Theory of Sensitized Luminescence in SolidsJournal of Chemical Physics19537,966
35Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of NucleiJournal of Chemical Physics19407,856
36Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis setsJournal of Chemical Physics19847,488
37Spin Diffusion Measurements: Spin Echoes in the Presence of a Time‐Dependent Field GradientJournal of Chemical Physics19657,292
38Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elementsJournal of Chemical Physics19827,209
39Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle pointsJournal of Chemical Physics20007,115
40Intensities of Crystal Spectra of Rare‐Earth IonsJournal of Chemical Physics19626,660
41A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsJournal of Chemical Physics19975,950
42Granulation, Phase Change, and Microstructure Kinetics of Phase Change. IIIJournal of Chemical Physics19415,944
43A full coupled‐cluster singles and doubles model: The inclusion of disconnected triplesJournal of Chemical Physics19825,682
44An improved algorithm for reaction path followingJournal of Chemical Physics19895,658
45A simple measure of electron localization in atomic and molecular systemsJournal of Chemical Physics19905,459
46On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming LiquidsJournal of Chemical Physics19655,353
47On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. IJournal of Chemical Physics19565,341
48Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen MoleculeJournal of Chemical Physics19655,338
49Gaussian‐Type Functions for Polyatomic Systems. IJournal of Chemical Physics19655,027
50Rationale for mixing exact exchange with density functional approximationsJournal of Chemical Physics19964,987