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An evaluation of the thermal properties of H₂ and O₂ on the basis of ab initio calculations for their intermolecular interactions

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Molecular Simulation, Vol. 38, Iss. 5, 2012-04 ,pp. : 356-365

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Ab initio investigations on the geometric and electronic structures of a diblock molecular diode under the influence of an external bias

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Molecular Simulation, Vol. 35, Iss. 4, 2009-04 ,pp. : 301-307

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The effects of vitronectin on specific interactions between urokinase-type plasminogen activator and its receptor: ab initio molecular orbital calculations

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Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations

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