Title	Publication Date	Language	Citations
Analysis of force fields and BET theory for polymers of intrinsic microporosity	2013/01/16	English	42
Molecular dynamics simulation of the kinetic sintering of Ni and Al nanoparticles	2009/08/14	English	42
Molecular models of unlike interactions in fluid mixtures	2005/04/01	English	42
Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies	2006/06/01	English	42
Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method	2011/06/01	English	41
Dissipative Irreversibility from Nosé's Reversible Mechanics	1987/11/01	English	41
A Strong to Fragile Transition in a Model of Liquid Silica	1997/11/01	English	41
A dissipative particle dynamics model of carbon nanotubes	2008/07/01	English	40
Analysis of dissociation process for gas hydrates by molecular dynamics simulation	2010/03/01	English	40
Molecular Dynamics Modelling of Polymer Materials	1989/05/01	English	40
Vapour-Liquid Phase Equilibria of n-alkanes by Direct Monte Carlo Simulations	2001/08/01	English	39
XPS andab initiocalculation of surface states of sulfide minerals: pyrite, chalcopyrite and molybdenite	2006/12/20	English	39
Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries	2010/09/01	English	39
Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations	2013/12/01	English	39
Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters	2018/11/22	English	39
The Depletion Attraction between Pairs of Colloid Particles in Polymer Solution	2004/06/01	English	39
Molecular dynamics simulation of ion selectivity process in nanopores	2008/02/01	English	39
Experimental and computational studies of ZnS nanostructures	2009/10/01	English	39
Computation of densities, bulk moduli and glass transition temperatures of vinylic polymers from atomistic simulation	2006/12/01	English	39
On the convergence of multi-scale free energy simulations	2018/05/30	English	39
Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces	2008/01/01	English	39
Elastic Properties of Zinc-blende G a N, A l N and I n N from Molecular Dynamics	2003/01/01	English	38
Enhanced sampling of chemical and biochemical reactions with metadynamics	2014/06/12	English	38
Evaluations of the accuracies of DMol3 density functionals for calculations of experimental binding enthalpies of N2, CO, H2, C2H2 at catalytic metal sites	2017/12/21	English	38
Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations	2020/08/11	English	38
Theoretical insights into sensing of hexavalent chromium on buckled and planar polymeric carbon nitride nanosheets of heptazine and triazine structures	2019/10/07	English	38
A CFF 91-based Continuum Solvation Model: Solvation Free Energies of Small Organic Molecules and Conformations of the Alanine Dipeptide in Solution	1994/11/01	English	38
Molecular Dynamics Study of Water in Hydrogels	1996/03/01	English	37
Simulation of Isoenthalps and Joule-Thomson Inversion Curves of Pure Fluids and Mixtures	2001/06/01	English	37
Recent advances in the continuous fractional component Monte Carlo methodology	2020/10/16	English	37