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
Content
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