E-Dissertationen: Search
Now showing items 1-3 of 3
Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient
(2020-08-18)
Dynamic electron correlation methods are known to have a computational cost that scales with a high power of the system size: for example, O(N5) for second-order Møller-Plesset perturbation theory (MP2), and ......
Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors
(2022-02-02)
Nuclear magnetic resonance (NMR) spectroscopy is an essential analytic technique in chemical, pharmaceutical, and biomedical research and materials sciences. The information that NMR provides about the molecular structure ......
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 ......