Title	Publication Date	Language	Citations
Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles	2011/02/01	English	124
Coarse-grained molecular models of water: a review	2012/07/01	English	119
DL_MESO: highly scalable mesoscale simulations	2013/09/01	English	115
Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm	2002/01/01	English	114
Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores	2014/10/20	English	110
Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo	2002/10/01	English	110
Harvesting graphics power for MD simulations	2008/03/01	English	110
Capillary Condensation: A Molecular Simulation Study	1989/02/01	English	109
iRASPA: GPU-accelerated visualization software for materials scientists	2018/01/25	English	109
The simulation of imidazolium-based ionic liquids†	2006/01/01	English	108
On the Choice of Dihedral Angle Potential Energy Functions forn-Alkanes	2000/10/01	English	108
Unconstrained enhanced sampling for free energy calculations of biomolecules: a review	2016/07/05	English	108
A review on the mechanical and thermal properties of graphene and graphene-based polymer nanocomposites: understanding of modelling and MD simulation	2019/10/20	English	107
A New Version of the Insertion Particle Method for Determining the Chemical Potential by Monte Carlo Simulation	1991/02/01	English	106
Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water	1990/09/01	English	106
An online parameter and property database for the TraPPE force field	2013/12/24	English	106
Investigation of the Air Separation Properties of Zeolites Types A, X and Y by Monte Carlo Simulations	1995/09/01	English	101
Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications	2007/03/01	English	100
A review of advancements in coarse-grained molecular dynamics simulations	2020/10/11	English	99
An Interatomic Potential Model for H2O: Applications to Water and Ice Polymorphs	1994/03/01	English	95
Molecular Simulations of Knudsen Wall-slip: Effect of Wall Morphology	2003/10/01	English	94
Guest Editorial: DL_POLY–applications to molecular simulation II	2006/10/01	English	93
Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems	2006/03/01	English	91
A Comparison of Non-Bonded Scaling Approaches for Free Energy Calculations	2002/01/01	English	90
Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics	2013/12/24	English	90
Recent development and application of constant pH molecular dynamics	2014/05/08	English	90
Nanotube–polymer composites: insights from Flory–Huggins theory and mesoscale simulations	2005/02/15	English	90
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far	2020/09/01	English	90
Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation	2015/08/21	English	89
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes	2006/03/01	English	88