Chemical Physics

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · 1981 · 8.9K citations

Natural Sciences, Chemistry, Computational Chemistry +16

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Björn O. Roos, Peter R. Taylor, Per E.M. Sigbahn · 1980 · 4K citations

Computing, Computer Science, Scientific Computing +7

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Evert Jan Baerends, D. E. Ellis, P. Ros · 1973 · 3.2K citations

Natural Sciences, Chemistry, Physics +12

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Frank Neese, Frank Wennmohs, Andreas Hansen et al. · 2008 · 3K citations

Natural Sciences, Chemistry, Physics +12

Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

Stanislav Miertuš, J. Tomasi · 1982 · 2.5K citations

Natural Sciences, Biophysics, Physics +17