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Structural And Energetic Changes of Si (100) Surface With Fluorine in Presence of Water – A Density Functional Study

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Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory

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International Journal of Molecular Sciences, Vol. 10, Iss. 4, 2009-04 ,pp. : 1601-1608

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Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

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Pharmaceutics, Vol. 10, Iss. 1, 2018-01 ,pp. : 12-12

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Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics

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