FG Theoretische Chemie - Quantenchemie

5 Items

Recent Submissions
Assessment and contributions to local hybrid functionals

Seshaditya, A. (2018)

The exchange-correlation energy functional (XC) is the most important ingredient of Kohn-Sham density-functional theory (KS-DFT). Unfortunately this quantity has to be approximated as the exact functional form is not known. But many mathematical studies on density functionals have demonstrated conditions to hold for the exact XC functional. The most important conditions are the stepwise-lineari...

Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy

Maiuri, Margherita ; Delfino, Ines ; Cerullo, Giulio ; Manzoni, Cristian ; Pelmenschikov, Vladimir ; Guo, Yisong ; Wang, Hongxin ; Gee, Leland B. ; Dapper, Christie H. ; Newton, William E. ; Cramer, Stephen P. (2015)

We have used femtosecond pump-probe spectroscopy (FPPS) to study the FeMo-cofactor within the nitrogenase (N2ase) MoFe protein from Azotobacter vinelandii. A sub-20-fs visible laser pulse was used to pump the sample to an excited electronic state, and a second sub-10-fs pulse was used to probe changes in transmission as a function of probe wavelength and delay time. The excited protein relaxes ...

Gas-phase activation of CO2 and CH4 by selected transition-metal complexes: ligand effects and the role of the metal

Firouzbakht, Marjan (2018)

Die vorliegende Arbeit behandelt die Übergangsmetall-vermittelten Aktivierungen von CO2 und CH4, die mittels massenspektrometrischer Methoden und quantenchemischer Rechnungen untersucht wurden. Die Kationen der jeweiligen Übergangsmetalle wurden durch Elektrosprayionisation (ESI) erzeugt und anschließend mit der Tandem-Massenspektrometrie unter Quadrupol-Hexapol-Quadrupol Anordnung charakterisi...

Relativistic effects on electronic structure and nuclear magnetic resonance shifts in heavy metal systems

Greif, Anja Helene (2017)

The role of relativistic effects on the electronic structure and ligand NMR chemical shifts in diamagnetic 5d transition-metal and uranium hydrides as well as organometallic uranium complexes is investigated. New NMR trends and spectral regions for these compounds are suggested based on fully and quasi-relativistic density functional theory calculations carefully calibrated on the experimentall...

Mechanism of the cooperative Si-H bond activation at Ru-S bonds

Stahl, Timo ; Hrobárik, Peter ; Königs, C. David F. ; Ohki, Yasuhiro ; Tatsumi, Kazuyuki ; Kemper, Sebastian ; Kaupp, Martin ; Klare, Hendrik F. T. ; Oestreich, Martin (2015)

The nature of the hydrosilane activation mediated by ruthenium(II) thiolate complexes of type [(R3P)-Ru(SDmp)](+)[BAr4F]- is elucidated by an in-depth experimental and theoretical study. The combination of various ruthenium(II) thiolate complexes and tertiary hydrosilanes under variation of the phosphine ligand and the substitution pattern at the silicon atom is investigated, providing detailed...