E-Dissertationen: Suche
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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 ......
Computation of Mass Spectra Using Quantum Chemical Methods
(2022-11-23)
Mass spectrometry (MS) is widely used for the structural elucidation of compounds in a vast variety of scientific research. Unfortunately, many methods that aim to predict mass spectra cannot often elucidate the complete ...