Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation

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

1981 • 8,267 citations

Solubility in Water of Paraffin, Cycloparaffin, Olefin, Acetylene, Cycloolefin, and Aromatic Hydrocarbons¹

1966 • 744 citations

Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area

1972 • 694 citations

Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.

1987 • 355 citations

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

1989 • 343 citations

Anomalous heat capacity of hydrophobic solvation

1985 • 195 citations

The Solubilities of Gases and Surface Tension

1937 • 186 citations

Monte Carlo simulations of alkanes in water: hydration numbers and the hydrophobic effect

1985 • 177 citations

Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids

1988 • 169 citations

Calculation of the interaction energy of one molecule with its whole surrounding. I. Method and application to pure nonpolar compounds

1972 • 151 citations

Solubility of nonelectrolytes in polar solvents. V. Estimation of the solubility of aliphatic monofunctional compounds in water using a molecular surface area approach

1975 • 150 citations

Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

1983 • 138 citations

Free energies of hydration of solute molecules. 1. Improvement of the hydration shell model by exact computations of overlapping volumes

1987 • 132 citations

Solubility of nonelectrolytes in polar solvents. VI. Refinements in molecular surface area computations

1976 • 98 citations

Unified Treatment of van der Waals Forces between Two Molecules of Arbitrary Sizes and Electron Delocalizations

1972 • 85 citations

Shape characterization of some molecular model surfaces

1988 • 55 citations

Cross-sectional areas of alkanoic acids. A comparative study applying fractal theory of adsorption and considerations of molecular shape

1986 • 52 citations

Influence of dispersion forces on the electronic structure of a solvated molecule

1986 • 51 citations

Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer

1990 • 39 citations

Partition coefficients of aliphatic ethers - molecular surface area approach

1985 • 38 citations

Studies of dispersion energy in hydrogen-bonded systems. H2O–HOH, H2O–HF, H3N–HF, HF–HF

1984 • 35 citations

Introduction of solvent effects in the electrostatic recognition of biological receptors

1988 • 29 citations

Standard bond lengths for use in ab initio molecular orbital calculations

1984 • 24 citations

A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models

1989 • 23 citations

A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases

1988 • 21 citations

Molecular mechanics and molecular shape

1985 • 17 citations

Many-body interaction free energy to infinite order. I. General susceptibility formulation

1973 • 14 citations

Electric fields around molecules

1988 • 14 citations

Theoretical conformational study of carotenoporphyrins related to photophysical properties

1987 • 13 citations