DFT calculations of carbon monoxide adsorbed on anatase TiO₂ (101) and (001) surfaces: correlation between the binding energy and the CO stretching frequency

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Molecular Simulation, Vol. 39, Iss. 3, 2013-03 ,pp. : 245-249

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Comparative behavior of Pd and Ag deposition phenomenon on clean -Al 2 O 3 (001) surface—A first principle study

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Thermodynamics of pyrope–majorite, Mg 3 Al 2 Si 3 O 12 –Mg 4 Si 4 O 12 , solid solution from atomistic model calculations

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Development of semi-ab initio interionic potential for CaO and MgO

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Molecular Simulation, Vol. 39, Iss. 12, 2013-10 ,pp. : 956-967

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Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2 hydroxylated surfaces

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