Title	Publication Date	Language	Citations
The General Utility Lattice Program (GULP)	2003/05/01	English	1,741
Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures	1988/12/01	English	1,345
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials	2015/02/26	English	1,215
A Leap-frog Algorithm for Stochastic Dynamics	1988/03/01	English	923
Computational structure characterisation tools in application to ordered and disordered porous materials	2011/12/01	English	511
DL_POLY: Application to molecular simulation	2002/05/01	English	481
Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions	1991/03/01	English	396
Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO2	1991/05/01	English	385
Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants	2007/01/01	English	371
The conductor-like screening model for polymers and surfaces	2006/02/01	English	350
Object-oriented Programming Paradigms for Molecular Modeling	2003/01/01	English	340
Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin	1993/08/01	English	326
On the inner workings of Monte Carlo codes	2013/12/01	English	309
Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review	1992/01/01	English	291
Monte Carlo methods in Materials Studio	2013/12/01	English	268
Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants	2010/11/01	English	242
Computer Simulation Studies of Zeolite Structure	1988/05/01	English	237
Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems	1992/01/01	English	223
MCCCS Towhee: a tool for Monte Carlo molecular simulation	2013/12/01	English	205
An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations	1993/08/01	English	200
Leapfrog Rotational Algorithms	1992/01/01	English	191
On the potential of connected stars as auxetic systems	2005/11/01	English	180
A short description of DL_POLY	2006/10/01	English	169
A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems	1994/12/01	English	155
An Iterative PPPM Method for Simulating Coulombic Systems on Distributed Memory Parallel Computers	1998/05/01	English	152
On The Berendsen Thermostat	1994/09/01	English	151
Recent developments in the molecular modeling of diffusion in nanoporous materials	2007/04/01	English	149
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies	2018/09/06	English	128
Diffusivities of Ar and Ne in Carbon Nanotubes	2003/10/01	English	126
Optimisation of the Ewald Sum for Large Systems	1994/04/01	English	125