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Quantum chemical studies on selected topics of photocatalytic reactions using TD-CC2 linear response and the QM/MM scheme

Merz, Thomas (2015) Quantum chemical studies on selected topics of photocatalytic reactions using TD-CC2 linear response and the QM/MM scheme. PhD, Universität Regensburg.

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Date of publication of this fulltext: 02 Mar 2015 16:21

Abstract (English)

In this work the understanding of questions regarding to photocatalytic reactions were studied using TD-CC2 linear response and quantum mechanics/molecular mechanic (QM/MM) calculations. The introduction gave a short overview about the concept of potential energy surfaces (PES), the employed theoretical methods on ab initio side and the concept of the combination of these with the molecular ...

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Translation of the abstract (German)

In dieser Arbeit wurden photokatalytische Reaktionen mit Hilfe der TD-CC2 linear response Methode und dem QM/MM Schema theoretisch untersucht. In der Einleitung findet sich ein kurzer Überblick bezüglich des Konzeptes der Potentialenergieflächen (PES), der verwendeten ab initio Methoden und dem Schema zur Kombination dieser mit den molekular-mechanischen Methoden, dem QM/MM Schema. Hierbei ...

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Item type:Thesis of the University of Regensburg (PhD)
Date:2 March 2015
Referee:Prof. Dr. Martin Schütz
Date of exam:7 March 2014
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Keywords:Quantenchemie, Molekulardynamik, ab initio Rechnungen, chemische Photokatalyse, BLUF, Roseoflavin, Dinukleotid, Benzophenon, photochemische Decarboxylierung, QM/MM, TD-CC2, TD-DFT, AMBER, CHARMM
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:29595
Owner only: item control page

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