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Energetics and chemistry of hydrogen bonds in water and at the surface
Appendix
Thanks and Acknowledgements
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
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