The Faculty of Mathematics and Natural Sciences: Search
Now showing items 1-3 of 3
Dypas2: Ein Computerprogramm zur Simulation dynamischer PHIP-NMR-Spektroskopie auf Basis des Superoperatorformalismus
(2003)
For in situ studies of reaction mechanisms using parahydrogen it is desirable to compare experimentally recorded NMR spectra with those theoretically expected. Likewise it is advantageous to know, how the individual ...
Computation of Electronic Excitation Spectra of Large Biomolecular Systems
(2020-11-30)
This thesis presents the theoretical investigation of electronic excitation spectra and nonlinear responses of large biomolecular systems (e.g., proteins or deoxyribonucleic acid fragments), with a particular focus on the ...
Quantum Chemical Calculation of Electron Ionization Mass Spectra
(2018-03-06)
This thesis reports the computation of electron ionization (EI) mass spectra using a method that combines statistical theory and molecular dynamics. Due to the complexity of the unimolecular reaction space, not all competing ......