Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT)

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Swiss Chemical Society

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Modelling Reactions at the Active Sites of Chiral Ruthenium Catalysts Using Density Functional Theory

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Johnson Matthey

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Conceptual density functional theory study on dichloropyridines as ambiphilic molecules

By Mohajeri Afshan   Alipour Mojtaba  

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Springer Publishing Company

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Addressing the stereochemistry of complex organic molecules by density functional theory‐NMR

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John Wiley & Sons Inc

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First Principles Study on Structural and Electronic Properties of PZT and PSnZT Using Density Functional Theory

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Trans Tech Publications

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