The Faculty of Mathematics and Natural Sciences: Search
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Robust Atomistic Modeling of Large Molecules by Efficient Force-Field and Tight-Binding Methods
(2021-11-17)
Modern chemistry has almost no boundaries in elemental composition and molecular size. State-of-the-art chemical systems reach tremendous dimensions containing thousands of atoms, due to significant progress in the fields ......
Development and Application of Quantum Mechanical Tight-Binding Methods for the Exploration of Chemical Space
(2021-11-17)
This thesis centrally focuses on the systematic exploration of the so-called "chemical space" using fast quantum chemical methods. In computational chemistry any calculation requires a detailed knowledge about a molecules ...
Evaluation and Application of Efficient Quantum Chemical Methods for Sophisticated Simulation of Inorganic Molecular Chemistry
(2021-12-16)
This thesis is devoted to the evaluation and application of efficient quantum chemical methods for the simulation of inorganic molecular chemistry. These methods include dispersion corrected density functional theory (DFT-D) ......
Die vorliegende Arbeit beschäftigt sich mit der Evaluation und Anwendung effizienter quantenchemischer Methoden zur Simulation anorganischer Molekülchemie. Zu diesen Methoden zählen dispersionskorrigierte Dichtefunktionaltheorie ......
Die vorliegende Arbeit beschäftigt sich mit der Evaluation und Anwendung effizienter quantenchemischer Methoden zur Simulation anorganischer Molekülchemie. Zu diesen Methoden zählen dispersionskorrigierte Dichtefunktionaltheorie ......