Title	Publication Date	Language	Citations
Temperature-dependent wettability on a titanium dioxide surface	2009/01/01	English	48
A CHARMm Based Force Field for Carbohydrates Using the CHEAT Approach: Carbohydrate Hydroxyl Groups Represented by Extended Atoms	1993/08/01	English	48
Understanding interaction and dynamics of water molecules in the epoxy via molecular dynamics simulation	2018/11/01	English	47
Molecular Dynamics Machine: Special-Purpose Computer for Molecular Dynamics Simulations	1999/01/01	English	47
Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes	2008/06/01	English	47
An Effective Potential for Adsorption of Polar Molecules on Graphite	2005/01/15	English	46
Polymers of intrinsic microporosity for gas permeation: a molecular simulation study	2010/10/01	English	46
Theoretical Calculation of the Liquid—Vapor Coexistence Curve of Water, Chloroform and Methanol with the Cavity-Biased Monte Carlo Method in the Gibbs Ensemble	1992/01/01	English	46
Phase Equilibria of Quadrupolar Fluids by Simulation in the Gibbs Ensemble	1989/02/01	English	46
Solid-Fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation	1991/09/01	English	46
Robust QSAR Models from Novel Descriptors and Bayesian Regularised Neural Networks	2000/08/01	English	46
The nanoindentation responses of nickel surfaces with different crystal orientations	2007/09/01	English	46
Molecular dynamics simulation of liquid water under the influence of an external electric field	2005/07/01	English	46
Molecular dynamics simulations of the effect of temperature and strain rate on mechanical properties of graphene–epoxy nanocomposites	2020/03/04	English	46
Investigation of Lignin-water interactions by molecular simulation	2002/10/01	English	45
Scanning probe microscopy for silicon device fabrication	2005/05/01	English	45
Nanoscale van der Waals interactions	2009/08/14	English	45
Molecular dynamics and dissipative particle dynamics simulations for prediction of miscibility in polyethylene terephthalate/polylactide blends	2012/11/05	English	45
Non-Ideal DPD Fluids	2000/08/01	English	44
Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants	2016/11/29	English	43
Recent advances in transition path sampling: accurate reaction coordinates, likelihood maximisation and diffusive barrier-crossing dynamics	2010/12/01	English	43
The effect of cooperativity on hydrogen bonding interactions in native cellulose Iβ fromab initiomolecular dynamics simulations	2008/02/01	English	43
A Grand Canonical Monte-Carlo Study of Lennard-Jones Mixtures in Slit Pores; 2: Mixtures of Two Centre Ethane with Methane	1994/09/01	English	43
Molecular-level Calculation Scheme for Pressure in Inhomogeneous Systems of Flat and Spherical Layers	2003/01/01	English	43
A molecular dynamics study of liquid aliphatic alcohols: simulation of density and self-diffusion coefficient using a modified OPLS force field	2013/08/01	English	43
Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids	2006/02/01	English	43
Modelling of the mechanical and mass transport properties of auxetic molecular sieves: an idealised organic (polymeric honeycomb) host–guest system	2005/11/01	English	43
Faunus– a flexible framework for Monte Carlo simulation	2013/12/01	English	43
Molecular Dynamics Simulations in Heterogeneous Dielectrica and Debye-Hückel Media - Application to the Protein Bovine Pancreatic Trypsin Inhibitor	1992/01/01	English	42
Top-leads from natural products for treatment of Alzheimer's disease: docking and molecular dynamics study	2013/04/01	English	42