Thole's interacting polarizability model in computational chemistry practice

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1976 • 4,264 citations

Chemical Applications of Atomic and Molecular Electrostatic Potentials

1981 • 1,539 citations

Molecular polarizabilities calculated with a modified dipole interaction

1981 • 1,286 citations

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

1996 • 1,181 citations

Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

1972 • 884 citations

Intermolecular interactions, from diatomics to biopolymers

1978 • 449 citations

Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

1994 • 423 citations

A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations

1992 • 406 citations

A molecular dynamics study of polarizable water

1989 • 405 citations

Structure and Properties of Benzene-Containing Molecular Clusters: Nonempirical ab Initio Calculations and Experiments

1994 • 342 citations

Distributed polarizabilities

1985 • 302 citations

Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation

1983 • 299 citations

VII. Molecular refractivity and atomic interaction

1917 • 248 citations

On the quantum mechanical treatment of solvent effects

1980 • 144 citations

A polarizable water model for calculation of hydration energies

1988 • 139 citations

Calculation of molecular polarizabilities using an anisotropic atom point dipole interaction model which includes the effect of electron repulsion

1980 • 100 citations

The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer

1982 • 93 citations

A general population analysis preserving the dipole moment

1983 • 87 citations

The active site of papain

1989 • 75 citations

Local polarizabilities in molecules, based on ab initio Hartree-Fock calculations

1982 • 62 citations

Accurate Solvation Free Energies of Acetate and Methylammonium Ions Calculated with a Polarizable Water Model

1994 • 41 citations

Solvatochromism of the ?* ?n transition of acetone by combined quantum mechanical?classical mechanical calculations

1996 • 38 citations

Reaction field effects on proton transfer in the active site of actinidin

1983 • 36 citations

Are direct reaction field methods appropriate for describing dispersion interactions?

1990 • 22 citations

Success and pitfalls of the dielectric continuum model in quantum chemical calculations

1993 • 21 citations

Utopia dielectrica

1995 • 18 citations

Papain in aqueous solution and the role of Asp-158 in the mechanism: AnAb InitioSCF +DRF +BEM study

1991 • 17 citations

Polarization of the excited states of twisted ethylene in a non-symmetrical environment

1996 • 7 citations