3.2(top 10%)
impact factor
143.2K(top 0.1%)
papers
7.3M(top 0.1%)
citations
679(top 0.1%)
h-index
3.4(top 10%)
extended IF
149.2K
all documents
7.6M
doc citations
1.4K(top 0.1%)
g-index

Top Articles

#TitleJournalYearCitations
1Density‐functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics199399,885
2A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuJournal of Chemical Physics201051,705
3Comparison of simple potential functions for simulating liquid waterJournal of Chemical Physics198339,372
4Equation of State Calculations by Fast Computing MachinesJournal of Chemical Physics195332,580
5Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics198930,366
6Molecular dynamics with coupling to an external bathJournal of Chemical Physics198429,308
7Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systemsJournal of Chemical Physics199329,167
8A smooth particle mesh Ewald methodJournal of Chemical Physics199521,397
9A climbing image nudged elastic band method for finding saddle points and minimum energy pathsJournal of Chemical Physics200019,412
10Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics200317,618
11A unified formulation of the constant temperature molecular dynamics methodsJournal of Chemical Physics198417,433
12Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics199917,374
13Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsJournal of Chemical Physics198016,956
14Canonical sampling through velocity rescalingJournal of Chemical Physics200715,925
15A new mixing of Hartree–Fock and local density‐functional theoriesJournal of Chemical Physics199315,712
16Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsJournal of Chemical Physics198515,607
17Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesJournal of Chemical Physics197215,269
18Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functionsJournal of Chemical Physics199214,812
19Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to HgJournal of Chemical Physics198513,560
20Kinetics of Phase Change. I General TheoryJournal of Chemical Physics193910,903
21Electronic Population Analysis on LCAO–MO Molecular Wave Functions. IJournal of Chemical Physics195510,626
22From molecules to solids with the DMol3 approachJournal of Chemical Physics200010,463
23An all‐electron numerical method for solving the local density functional for polyatomic moleculesJournal of Chemical Physics199010,194
24Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic MoleculesJournal of Chemical Physics197110,180
25Raman Spectrum of GraphiteJournal of Chemical Physics197010,072
26Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to BiJournal of Chemical Physics19859,953
27Free Energy of a Nonuniform System. I. Interfacial Free EnergyJournal of Chemical Physics19589,577
28Dispersion and Absorption in Dielectrics I. Alternating Current CharacteristicsJournal of Chemical Physics19419,514
29Natural population analysisJournal of Chemical Physics19859,513
30Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18Journal of Chemical Physics19809,479
31Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argonJournal of Chemical Physics19939,409
32Fully optimized contracted Gaussian basis sets for atoms Li to KrJournal of Chemical Physics19929,275
33Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to KrJournal of Chemical Physics19948,885
34Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle pointsJournal of Chemical Physics20008,695
35A Theory of Sensitized Luminescence in SolidsJournal of Chemical Physics19538,615
36Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of NucleiJournal of Chemical Physics19408,378
37Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis setsJournal of Chemical Physics19848,227
38Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elementsJournal of Chemical Physics19827,932
39Spin Diffusion Measurements: Spin Echoes in the Presence of a Time-Dependent Field GradientJournal of Chemical Physics19657,752
40Intensities of Crystal Spectra of Rare‐Earth IonsJournal of Chemical Physics19627,163
41A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsJournal of Chemical Physics19976,605
42A simple measure of electron localization in atomic and molecular systemsJournal of Chemical Physics19906,564
43Granulation, Phase Change, and Microstructure Kinetics of Phase Change. IIIJournal of Chemical Physics19416,379
44Influence of the exchange screening parameter on the performance of screened hybrid functionalsJournal of Chemical Physics20066,246
45A full coupled‐cluster singles and doubles model: The inclusion of disconnected triplesJournal of Chemical Physics19826,160
46Rationale for mixing exact exchange with density functional approximationsJournal of Chemical Physics19966,049
47An improved algorithm for reaction path followingJournal of Chemical Physics19896,004
48On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. IJournal of Chemical Physics19565,843
49On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming LiquidsJournal of Chemical Physics19655,618
50Nosé–Hoover chains: The canonical ensemble via continuous dynamicsJournal of Chemical Physics19925,360