Title	Publication Date	Language	Citations
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†	2008/02/01	English	87
A Comparison Between Collisional Dynamics and Brownian Dynamics	1995/09/01	English	87
Computer simulation as a tool for the interpretation of total scattering data from glasses and liquids	2012/12/01	English	87
Comprehensive genetic algorithm forab initioglobal optimisation of clusters	2016/04/04	English	86
Parallel Computers and Molecular Simulation	1987/11/01	English	84
QM/MM free energy simulations: recent progress and challenges	2016/07/05	English	84
Molecular Dynamics Simulations of Proteins in Water Without the Truncation of Long-range Coulomb Interactions	1992/01/01	English	81
Molecular Simulation and the Aggregation of the Heavy Fractions in Crude Oils	2003/06/01	English	80
Superposition of Molecular Structures using Quaternions	1991/05/01	English	80
A Molecular Simulation of A Liquid-crystal Model	1991/09/01	English	78
Grand Molecular Dynamics: A Method for Open Systems	1991/03/01	English	78
A new perspective on the order-nalgorithm for computing correlation functions	2009/10/01	English	78
Wetting of paracetamol surfaces studied by DMol3‐COSMO calculations	2008/09/01	English	78
Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study	2018/09/05	English	78
COMPASS III: automated fitting workflows and extension to ionic liquids	2020/08/24	English	77
Extension of the GLYCAM06 biomolecular force field to lipids, lipid bilayers and glycolipids	2008/04/01	English	77
Structural and energetic insights into the intermolecular interaction among human leukocyte antigens, clinical hypersensitive drugs and antigenic peptides	2014/06/23	English	77
Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation	1997/02/01	English	76
Interfacial water on crystalline silica: a comparative molecular dynamics simulation study	2011/03/01	English	75
Navigating molecular space for reaction mechanisms: an efficient, automated procedure	2014/03/25	English	74
Lipid Membrane Structure and Dynamics Studied by All-Atom Molecular Dynamics Simulations of Hydrated Phospholipid Bilayers	1993/08/01	English	73
Comment on Reverse Monte Carlo Simulation	1990/05/01	English	73
Standards for molecular dynamics modelling and simulation of relaxation	2005/12/01	English	73
Wetting characterisation of silicon (1,0,0) surface	2013/08/01	English	72
Monte Carlo simulation of branched alkanes and long chain n -alkanes with anisotropic united atoms intermolecular potential	2002/04/01	English	72
Comparisons of diffusive and viscous contributions to transport coefficients of light gases in single-walled carbon nanotubes	2005/08/01	English	71
The Role of Computer Simulation in Studying Fluid Phase Equilibria	1989/02/01	English	70
Computational approaches to study adsorption in MOFs with unsaturated metal sites	2014/02/05	English	70
The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation	2019/08/08	English	70
The Force-Biased Algorithm for the Irregular Close Packing of Equal Hard Spheres	1989/05/01	English	70