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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.