# | Title | Journal | Year | Citations |
---|
1 | Density‐functional thermochemistry. III. The role of exact exchange | Journal of Chemical Physics | 1993 | 91,707 |
2 | A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Journal of Chemical Physics | 2010 | 35,972 |
3 | Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 34,333 |
4 | Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 30,367 |
5 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 27,560 |
6 | Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 25,760 |
7 | Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 24,656 |
8 | A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 18,266 |
9 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths | Journal of Chemical Physics | 2000 | 15,067 |
10 | Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions | Journal of Chemical Physics | 1980 | 14,940 |
11 | Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals | Journal of Chemical Physics | 1985 | 14,629 |
12 | A unified formulation of the constant temperature molecular dynamics methods | Journal of Chemical Physics | 1984 | 14,484 |
13 | A new mixing of Hartree–Fock and local density‐functional theories | Journal of Chemical Physics | 1993 | 14,273 |
14 | Toward reliable density functional methods without adjustable parameters: The PBE0 model | Journal of Chemical Physics | 1999 | 14,178 |
15 | Hybrid functionals based on a screened Coulomb potential | Journal of Chemical Physics | 2003 | 14,063 |
16 | Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules | Journal of Chemical Physics | 1972 | 13,735 |
17 | Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions | Journal of Chemical Physics | 1992 | 13,437 |
18 | Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | Journal of Chemical Physics | 1985 | 12,620 |
19 | Canonical sampling through velocity rescaling | Journal of Chemical Physics | 2007 | 11,867 |
20 | Kinetics of Phase Change. I General Theory | Journal of Chemical Physics | 1939 | 10,185 |
21 | Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I | Journal of Chemical Physics | 1955 | 9,886 |
22 | Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi | Journal of Chemical Physics | 1985 | 9,349 |
23 | Raman Spectrum of Graphite | Journal of Chemical Physics | 1970 | 9,322 |
24 | An all‐electron numerical method for solving the local density functional for polyatomic molecules | Journal of Chemical Physics | 1990 | 9,193 |
25 | From molecules to solids with the DMol3 approach | Journal of Chemical Physics | 2000 | 9,082 |
26 | Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules | Journal of Chemical Physics | 1971 | 9,062 |
27 | Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics | Journal of Chemical Physics | 1941 | 8,826 |
28 | Natural population analysis | Journal of Chemical Physics | 1985 | 8,757 |
29 | Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon | Journal of Chemical Physics | 1993 | 8,623 |
30 | Free Energy of a Nonuniform System. I. Interfacial Free Energy | Journal of Chemical Physics | 1958 | 8,589 |
31 | Fully optimized contracted Gaussian basis sets for atoms Li to Kr | Journal of Chemical Physics | 1992 | 8,555 |
32 | Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 | Journal of Chemical Physics | 1980 | 8,514 |
33 | Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr | Journal of Chemical Physics | 1994 | 8,170 |
34 | A Theory of Sensitized Luminescence in Solids | Journal of Chemical Physics | 1953 | 7,966 |
35 | Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of Nuclei | Journal of Chemical Physics | 1940 | 7,856 |
36 | Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets | Journal of Chemical Physics | 1984 | 7,488 |
37 | Spin Diffusion Measurements: Spin Echoes in the Presence of a Time‐Dependent Field Gradient | Journal of Chemical Physics | 1965 | 7,292 |
38 | Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements | Journal of Chemical Physics | 1982 | 7,209 |
39 | Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points | Journal of Chemical Physics | 2000 | 7,115 |
40 | Intensities of Crystal Spectra of Rare‐Earth Ions | Journal of Chemical Physics | 1962 | 6,660 |
41 | A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics | Journal of Chemical Physics | 1997 | 5,950 |
42 | Granulation, Phase Change, and Microstructure Kinetics of Phase Change. III | Journal of Chemical Physics | 1941 | 5,944 |
43 | A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples | Journal of Chemical Physics | 1982 | 5,682 |
44 | An improved algorithm for reaction path following | Journal of Chemical Physics | 1989 | 5,658 |
45 | A simple measure of electron localization in atomic and molecular systems | Journal of Chemical Physics | 1990 | 5,459 |
46 | On the Temperature Dependence of Cooperative Relaxation Properties in Glass‐Forming Liquids | Journal of Chemical Physics | 1965 | 5,353 |
47 | On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I | Journal of Chemical Physics | 1956 | 5,341 |
48 | Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule | Journal of Chemical Physics | 1965 | 5,338 |
49 | Gaussian‐Type Functions for Polyatomic Systems. I | Journal of Chemical Physics | 1965 | 5,027 |
50 | Rationale for mixing exact exchange with density functional approximations | Journal of Chemical Physics | 1996 | 4,987 |