E-Dissertationen: Suche
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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 ......