The Journal of Chemical Physics

Titel Veröffentlichungsdatum Sprache Zitate
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional2004/07/15English1,847
Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms1977/05/15English1,840
Brownian dynamics with hydrodynamic interactions1978/08/15English1,838
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?1996/12/22English1,831
Hyperpolarizabilities of the nitroanilines and their relations to the excited state dipole moment1977/03/15English1,826
Proton-enhanced NMR of dilute spins in solids1973/07/15English1,825
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation1997/01/15English1,820
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions2000/05/22English1,792
Coupled cluster theory for high spin, open shell reference wave functions1993/10/01English1,790
Statistical Mechanics of Cross-Linked Polymer Networks I. Rubberlike Elasticity1943/11/01English1,782
Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients1993/06/01English1,778
Time-dependent density functional theory for molecules in liquid solutions2001/09/08English1,777
Heteronuclear decoupling in rotating solids1995/10/22English1,774
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements2003/12/01English1,765
Equilibrium Thermodynamic Properties of the Mixture of Hard Spheres1971/02/15English1,754
A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.1953/03/01English1,746
Ensemble Method in the Theory of Irreversibility1960/11/01English1,743
Oxygen Isotope Fractionation in Divalent Metal Carbonates1969/12/15English1,742
Theory of Concentration Quenching in Inorganic Phosphors1954/06/01English1,733
Atomic Radii in Crystals1964/11/15English1,730
Gaussian-4 theory2007/02/28English1,691
6-31G* basis set for atoms K through Zn1998/07/22English1,685
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways2014/02/26English1,674
A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons1952/04/01English1,665
Positronium Annihilation in Molecular Substances1972/06/01English1,652
A complete basis set model chemistry. VII. Use of the minimum population localization method2000/04/15English1,642
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies1955/10/01English1,635
Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems1966/05/01English1,627
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited2002/12/15English1,626
The performance of a family of density functional methods1993/04/01English1,617