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Gibbs Ensemble Monte Carlo Simulation of LJ Fluid in Cylindrical Pore with Energetically Heterogeneous Surface

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The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour–liquid equilibria and surface adsorption of argon

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MP2, DFT and DFT-D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies

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Molecular Simulation, Vol. 40, Iss. 14, 2014-11 ,pp. : 1131-1146

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Protein folding with the adaptive tempering Monte Carlo method

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