Browsing Fakultät für Chemie (inkl. GAUSS) by Advisor "Mata, Ricardo A. Prof. Dr."
Now showing items 1-6 of 6
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Theoretical studies of metal-metal cooperativity in pyrazolate-bridged complexes
(2024-04-11)Transition metal complexes can play a variety of important roles in regard to catalysis, materials synthesis, photochemistry, and biological systems through use of their unique electronic structure, and the resulting ... -
Local Orbital Analysis of Electronic Correlation in Molecular Systems
(2023-12-12)This thesis explores chemical problems through a combination of experiments and theoretical studies, leveraging advancements in computer hardware and quantum chemical algorithms to tackle challenges beyond the scope of ... -
Computational Studies of Many-body effects in Molecular Crystals
(2019-04-12)A method for multiscale modeling of molecular crystals is presented - the additive crystal quantum mechanics/molecular mechanics model (ac-QM/MM). At the one-body level, a single molecule is chosen as the QM region. The ... -
Computational Study of Dispersion Interactions through Local Orbital Analysis
(2019-04-12)Non-covalent interactions are responsible for molecular aggregation and thus indispensable in the study of condensed matter. In chemical research, such information plays an important role for example in creating new drugs ... -
Hybrid Simulation Methods for Systems in Condensed Phase
(2018-05-23)Reactions in solution are important in the chemical and pharmaceutical industry as well as in biochemical contexts. In fact, the solvent effects are stronger than many other factors and can slow down or speed up a reaction ... -
Theoretical Studies of Ru- and Re-based Catalysts for Artificial Photosynthesis
(2018-02-07)The conversion of light into energy stored in a sustainable and economic way is one of the main challenges of the 21st century. Artificial photosynthesis is therefore an active research field in many parts of science. Molecular ...