Energetics and chemistry of hydrogen bonds in water and at the surface : thesis to aquire the title Doktor der Naturwissenschaften / Kristof Karhan ; [Thomas D. Kühne, Matthias Bauer]. Paderborn, 2018
Inhalt
- English Abstract
- German Abstract
- Introduction
- Theory
- Theoretical descripton of atomic systems
- The Schrödinger Equation and the Born-Oppenheimer Approximation
- Constructing Imaginable Wavefunctions
- Density-Functional Theory
- Molecular Mechanics
- QM/MM
- Molecular Dynamics
- ALMO-EDA
- Computational Details
- Energetic Cooperation in Hydrogen Bond Formation
- Cooperative Effects at the Water Surface
- Relating X-Ray Absorption to Hydrogen Bonds
- Conclusions
- Bibliography
- Appendix