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Energetics and chemistry of hydrogen bonds in water and at the surface
Theory
ALMO-EDA
Absolutely localized MOs
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
Emulating Nuclear Quantum Effects through a thermostat
Sampling the Free Energy Surface
ALMO-EDA
Absolutely localized MOs
Energy Decompositon
Computational Details
Energetic Cooperation in Hydrogen Bond Formation
Cooperative Effects at the Water Surface
Relating X-Ray Absorption to Hydrogen Bonds
Conclusions
Bibliography
Appendix
Publications
Thanks and Acknowledgements
Dissertation (PhD)
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]
Place and Date of Creation
Paderborn
2018
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