Andrejić, Milica
[Verfasser:in]
;
Mata, Ricardo
[Akademische:r Betreuer:in];
Mata, Ricardo
[Sonstige Person, Familie und Körperschaft];
Ryde, Ulf
[Sonstige Person, Familie und Körperschaft];
Clever, Guido
[Sonstige Person, Familie und Körperschaft]
Development of hybrid QM/QM local correlation methods for the study of metal sites in biomolecular catalysis
Beschreibung:
Metal-containing systems present a challenge for both theoretical and experimental chemists. Joint efforts are required to fully understand their complex electronic structure and their role in catalysis. On the side of theory, accuracy is essential but the cost of wave function methods is deterrent to this goal. The emphasis of this work is on the development of a QM/QM method for biomolecules which can reach wavefunction accuracy. To properly describe the electron correlation in transition metals inclusion of higher-order excitations is required. However, some of these effects are relative...