The Journal of Chemical Physics

Title Publication Date Language Citations
Free Volume and Entropy in Condensed Systems III. Entropy in Binary Liquid Mixtures; Partial Molal Entropy in Dilute Solutions; Structure and Thermodynamics in Aqueous Electrolytes1945/11/01English2,198
Valence bond description of antiferromagnetic coupling in transition metal dimers1981/05/15English2,189
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution2002/07/01English2,141
On the Theory of Electron-Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode Reactions1965/07/15English2,139
A multicenter numerical integration scheme for polyatomic molecules1988/02/15English2,114
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model1997/08/22English2,112
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms1971/07/15English2,111
Basis-set convergence of correlated calculations on water1997/06/15English2,103
High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases1954/08/01English2,077
On Interaction between Two Bodies Immersed in a Solution of Macromolecules1954/07/01English2,071
Geometry optimizations in the zero order regular approximation for relativistic effects1999/05/08English2,069
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes2003/12/15English2,063
Continuous surface charge polarizable continuum models of solvation. I. General formalism2010/03/17English2,055
Atomic Screening Constants from SCF Functions1963/06/01English2,035
Influence of Energy Transfer by the Exchange Mechanism on Donor Luminescence1965/09/15English2,031
The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties1993/05/01English2,013
The Nose–Hoover thermostat1985/10/15English2,010
Natural transition orbitals2003/03/15English2,002
Nonexponential relaxations in strong and fragile glass formers1993/09/01English2,001
The ORCA quantum chemistry program package2020/06/12English1,973
A long-range correction scheme for generalized-gradient-approximation exchange functionals2001/08/22English1,970
Dynamics of Polymer Molecules in Dilute Solution: Viscoelasticity, Flow Birefringence and Dielectric Loss1956/02/01English1,961
Relationship between Absorption Intensity and Fluorescence Lifetime of Molecules1962/08/15English1,951
A comparison of models for calculating nuclear magnetic resonance shielding tensors1996/04/08English1,928
Natural localized molecular orbitals1985/08/15English1,909
Adiabatic time-dependent density functional methods for excited state properties2002/10/22English1,894
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications2006/06/28English1,893
The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics1950/06/01English1,887
Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms1984/12/20English1,886
Screened hybrid density functionals applied to solids2006/04/19English1,884