Activation energies by molecular dynamics with constraints

A molecular dynamics method for simulations in the canonical ensemble

1984 • 9,063 citations

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

1977 • 5,626 citations

Statistical mechanics of isomerization dynamics in liquids and the transition state approximation

1978 • 1,361 citations

Diffusion in Solids: Recent Developments

1975 • 994 citations

Constrained reaction coordinate dynamics for the simulation of rare events

1989 • 943 citations

Molecular dynamics simulation of rigid molecules

1986 • 485 citations

Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water

1989 • 318 citations

Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent

1989 • 243 citations

Dynamics of ion pair interconversion in a polar solvent

1990 • 200 citations

Molecular dynamics simulation of electron-transfer reactions in solution

1989 • 144 citations

Roles of classical dynamics and quantum dynamics on activated processes occurring in liquids

1986 • 101 citations

Calculation of free energy surfaces using the methods of thermodynamic perturbation theory

1987 • 75 citations

General discussion

1988 • 11 citations