Development and application of new methodologies for chemical bonding analysis

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In the last decades, electronic structure methods have been crucial for chemists to achieve deeper insight into chemistry itself and to make predictions before performing the actual experiments. The development of computational approaches for chemical bonding analysis ultimately aims at performing predictions before running the electronic structure calculations. This Thesis is devoted to both development and application of tools for chemical bonding analysis, attempting to bridge the “physical” and “chemical” worlds and making a contribution to extract chemical information from wavefunction analysis. For this aim, we present the new computational tools developed, mainly focused in the topics of oxidation states and energy decomposition schemes, together with application to enlighten the chemical bonding picture of chemically-interesting, borderline and challenging molecular systems ​
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