Accelerated molecular dynamics of infrequent events

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

Computer Simulation of Liquids

2017 • 20,627 citations

The Activated Complex in Chemical Reactions

1935 • 5,261 citations

Correlations in the Motion of Atoms in Liquid Argon

1964 • 2,482 citations

Theoretical foundations of dynamical Monte Carlo simulations

1991 • 1,101 citations

Über das Überschreiten von Potentialschwellen bei chemischen Reaktionen

1932 • 646 citations

A method for accelerating the molecular dynamics simulation of infrequent events

1997 • 583 citations

Classically exact overlayer dynamics: Diffusion of rhodium clusters on Rh(100)

1986 • 478 citations

Numerical integration of the Langevin equation: Monte Carlo simulation

1980 • 381 citations

Dynamic Monte Carlo with a proper energy barrier: Surface diffusion and two-dimensional domain ordering

1989 • 237 citations

Dynamics of small molecules in bulk polymers

1994 • 219 citations

Contribution à l’étude de la cinétique physico-chimique

1915 • 130 citations

Predicted diffusion rates on fcc (001) metal surfaces for adsorbate/substrate combinations of Ni, Cu, Rh, Pd, Ag, Pt, Au

1992 • 130 citations

Epitaxial Growth and the Art of Computer Simulations

1992 • 125 citations

Corrected effective medium method. V. Simplifications for molecular dynamics and Monte Carlo simulations

1990 • 119 citations

A Monte Carlo method for determining free-energy differences and transition state theory rate constants

1985 • 103 citations

Simple bias potential for boosting molecular dynamics with the hyperdynamics scheme

1998 • 93 citations

First-principles calculations of diffusion coefficients: Hydrogen in silicon

1990 • 86 citations

A chain of states method for investigating infrequent event processes occurring in multistate, multidimensional systems

1993 • 81 citations

A non-unique relationship between potential energy surface barrier and dynamical diffusion barrier: fcc (111) metal surface

1992 • 68 citations

Surface self-diffusion constants at low temperature: Monte Carlo transition state theory with importance sampling

1984 • 35 citations

Simulation of interstitial diffusion in an amorphous structure

1985 • 24 citations

Convergence of surface diffusion parameters with model crystal size

1994 • 16 citations

Time-dependent Monte Carlo simulations of radical densities and distributions on the diamond {001} (2 × 1): H surface

1995 • 13 citations

Molecular Modeling of Polymer Surfaces and Polymer/Solid Interfaces

1992 • 9 citations