Title	Publication Date	Language	Citations
Molecular Dynamics Simulation of Alkali Silicates Based on the Quantum Mechanical Potential Surfaces	1992/01/01	English	69
Accurate computation of shear viscosity from equilibrium molecular dynamics simulations	2007/12/01	English	69
Water–Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models	2004/04/01	English	69
Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials	2018/03/13	English	68
Free Energy Calculations. The Long and Winding Gilded Road	2002/01/01	English	68
Multiscale simulation in polymer science	2002/08/01	English	68
Predicting the Mechanical and Electrical Properties of Nanocomposites Formed from Polymer Blends and Nanorods	2004/04/01	English	68
DL_MONTE: a general purpose program for parallel Monte Carlo simulation	2013/12/01	English	65
On the Application of Widom's Test Particle Method to Homogeneous and Inhomogeneous Fluids	1987/11/01	English	65
Density functional theory study of the adsorption of oxygen molecule on iron phthalocyanine and cobalt phthalocyanine	2008/09/01	English	64
Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation	2017/01/09	English	64
Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods	2017/01/27	English	64
Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach	2018/05/20	English	63
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage	2019/04/04	English	62
Protein Structure Prediction with a Combined Solvation Free Energy-Molecular Mechanics Force Field	1993/08/01	English	61
Blue Moon Approach to Rare Events	2004/09/01	English	61
Molecular dynamics simulation on the dissociation process of methane hydrates	2007/10/01	English	61
The shear viscosities of common water models by non-equilibrium molecular dynamics simulations	2010/06/01	English	61
Lattice Boltzmann Simulation of Diffusion-Convection Systems with Surface Chemical Reaction	2000/08/01	English	60
Direct molecularNVTsimulation of the isobaric heat capacity, speed of sound and Joule–Thomson coefficient	2011/05/01	English	60
Scaled Particle Theory and the Efficient Calculation of the Chemical Potential of Hard Spheres in the NVT Ensemble	1994/01/01	English	60
An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles	2002/01/01	English	59
Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study	2013/07/24	English	59
An Alternative to Ewald Sums part I: Identities for Sums	1998/02/01	English	59
Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation	2012/06/01	English	58
MolMod – an open access database of force fields for molecular simulations of fluids	2019/04/08	English	58
On the Approximation of Solvent Effects on the Conformation and Dynamics of Cyclosporin A by Stochastic Dynamics Simulation Techniques	1988/12/01	English	58
Evaluation of various water models for simulation of adsorption in hydrophobic zeolites	2009/10/01	English	56
Molecular Dynamics Simulations of Proton Transfer in a Model Nafion Pore	2004/02/15	English	56
Comparison of Different Three-site Interaction Potentials for Liquid Acetonitrile	2001/04/01	English	55