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This dissertation by Yuan Liu focuses on the theoretical study of natural gas hydrates and hydrogen-bonded clusters and crystals using density functional theory (DFT) computations. It explores the thermodynamic stability, Raman spectra, and NMR chemical shifts of hydrocarbon molecules in various clathrate crystalline phases. The research highlights the significance of natural gas hydrates as a potential energy resource, their environmental impact, and their role in technological applications. The study also examines the properties of water clusters and ice crystals, particularly ice XI, which could have implications for planetary formation. The work extends the understanding of clathrate ice phases under negative pressure and proposes new structures based on first-principles computations. This research is aimed at scientists and researchers in the fields of chemistry, physics, and environmental science.

Hydrogen bonding. --- Crystals.

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HYDROGEN BONDING --- PHYSICAL CHEMISTRY --- HYDROGEN BONDING --- PHYSICAL CHEMISTRY

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The author illustrates why the rather weak hydrogen bond is so essential for our everyday life in a lively and entertaining way. The chemical and physical fundamentals are explained with examples ranging from the nature of water over the secret of DNA to adhesives and modern detergents. The interdisciplinary science is easy to understand and hence a great introduction for chemists, biologists and physicists.

Hydrogen bonding. --- Liaisons hydrogène. --- Liaisons hydrogène.

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Theoretical spectroscopy. Spectroscopic techniques --- fysicochemie --- Chemical bonds. Valence --- Hydrogen bonding --- Liaisons hydrogène --- Hydrogen bonding. --- Hydrogen bonds. --- Liaisons hydrogène

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fysicochemie --- Chemical bonds. Valence --- Hydrogen bonding --- #WSCH:FYS3 --- #WSCH:FY13 --- Hydrogen bonds --- Chemistry, Physical and theoretical --- Molecular association --- Hydrogen bonding. --- Molecular association.