The Journal of Chemical Physics

Titel Veröffentlichungsdatum Sprache Zitate
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr1994/04/15English7,875
Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics1941/04/01English7,308
Free Energy of a Nonuniform System. I. Interfacial Free Energy1958/02/01English7,241
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets1984/04/01English7,239
Kinetics of Phase Change. II Transformation-Time Relations for Random Distribution of Nuclei1940/02/01English7,043
A Theory of Sensitized Luminescence in Solids1953/05/01English7,006
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements1982/10/01English6,889
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points2000/12/08English6,779
Intensities of Crystal Spectra of Rare-Earth Ions1962/08/01English6,200
Spin Diffusion Measurements: Spin Echoes in the Presence of a Time-Dependent Field Gradient1965/01/01English5,827
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics1997/08/22English5,664
An improved algorithm for reaction path following1989/02/15English5,479
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples1982/02/15English5,431
Granulation, Phase Change, and Microstructure Kinetics of Phase Change. III1941/02/01English5,332
A simple measure of electron localization in atomic and molecular systems1990/05/01English5,097
Influence of the exchange screening parameter on the performance of screened hybrid functionals2006/12/13English4,777
Gaussian-Type Functions for Polyatomic Systems. I1965/02/15English4,775
Rationale for mixing exact exchange with density functional approximations1996/12/08English4,699
On the Temperature Dependence of Cooperative Relaxation Properties in Glass-Forming Liquids1965/07/01English4,600
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms1970/10/01English4,567
On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I1956/05/01English4,547
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules1998/11/15English4,521
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold1998/03/15English4,454
Molecular dynamics simulations at constant pressure and/or temperature1980/02/15English4,312
Equation of State for Nonattracting Rigid Spheres1969/07/15English4,277
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids1971/06/15English4,129
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions2006/11/15English4,037
Quadratic configuration interaction. A general technique for determining electron correlation energies1987/11/15English4,035
Nosé–Hoover chains: The canonical ensemble via continuous dynamics1992/08/15English3,995
Constant pressure molecular dynamics algorithms1994/09/01English3,950