Concepedia
Computer Physics Communications · 1998 · 105 citations · 14 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsTheoretical ChemistryAb Initio MethodsAtomistic ModelingInteratomic PotentialsMolecular ModelingMolecular SimulationPotential Energy SurfacesComputational Geometry Of Molecules
14
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations
Natural Sciences, Chemistry, Physics +17
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations
Natural Sciences, Chemistry, Physics +11
Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density
Uwe Koch, Paul L. A. Popelier · The Journal of Physical Chemistry · 1995 · 3.1K citations
Natural Sciences, Chemistry, Inorganic Chemistry +12
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms
Thom H. Dunning · The Journal of Chemical Physics · 1971 · 2.2K citations
Natural Sciences, Chemistry, Physics +16
Calculation of the average properties of atoms in molecules. II
Friedrich Biegler‐König, Richard F. W. Bader, Ting‐Hua Tang · Journal of Computational Chemistry · 1982 · 1.3K citations