Gaussian fluctuation formula for electrostatic free-energy changes in solution

Electron transfers in chemistry and biology

1985 • 7,688 citations

High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

1954 • 2,894 citations

Picosecond solvation dynamics of coumarin 153: The importance of molecular aspects of solvation

1987 • 1,189 citations

Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

1989 • 1,052 citations

Method for estimating the configurational entropy of macromolecules

1981 • 831 citations

Free energy calculations: a breakthrough for modeling organic chemistry in solution

1989 • 620 citations

Molecular model for aqueous ferrous–ferric electron transfer

1988 • 447 citations

Charge Transfer Processes in Condensed Media

1979 • 440 citations

Computer simulations of solvation dynamics in acetonitrile

1991 • 435 citations

Free energy of hydrophobic hydration: A molecular dynamics study of noble gases in water

1986 • 287 citations

Excess electrons in simple fluids. I. General equilibrium theory for classical hard sphere solvents

1984 • 274 citations

Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helix

1984 • 240 citations

Dispersed Polaron Simulations of Electron Transfer in Photosynthetic Reaction Centers

1989 • 220 citations

Configurational entropy of native proteins

1987 • 211 citations

Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent

1989 • 205 citations

Theoretical calculation of relative binding affinity in host-guest systems.

1986 • 194 citations

Computer simulation of photochemically induced electron transfer

1989 • 194 citations

Electrostatic contributions to solvation energies: comparison of free energy perturbation and continuum calculations

1991 • 192 citations

Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models

1989 • 190 citations

Free energy of TIP4P water and the free energies of hydration of CH4 and Cl- from statistical perturbation theory

1989 • 186 citations

Solvent effects on optical absorption spectra: the 1A1 .fwdarw. 1A2 transition of formaldehyde in water

1989 • 134 citations

Wave vector dependent static dielectric properties of associated liquids: Methanol

1990 • 105 citations

Hydration and energetics for tert-butyl chloride ion pairs in aqueous solution

1987 • 101 citations

Molecular dynamics simulation of time-resolved fluorescence and nonequilibrium solvation of formaldehyde in water

1990 • 99 citations

Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions

1991 • 91 citations

Molecular aspects of nonequilibrium solvation: a simulation of dipole relaxation

1988 • 81 citations

Aqueous solvation of N-methylacetamide conformers: comparison of simulations and integral equation theories

1991 • 77 citations

Dynamics of molecular liquids: A comparison of different theories with application to wave vector dependent dielectric relaxation and ion solvation

1990 • 77 citations

Quasi-harmonic method for calculating vibrational spectra from classical simulations on multi-dimensional anharmonic potential surfaces

1984 • 57 citations

Free energies of association for the sodium-dimethyl phosphate ion pair in aqueous solution

1989 • 56 citations

Free energy of sickling: A simulation analysis.

1990 • 53 citations

Field strength dependence of dielectric saturation in liquid water

1990 • 49 citations

Exotic dielectric behavior of polar liquids

1989 • 47 citations

Corrections to the quasiharmonic approximation for evaluating molecular entropies

1986 • 39 citations

A molecular dynamics study of pressure effects on solvation and optical spectra: the ground and excited states of formaldehyde in water

1991 • 29 citations