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Citation

Thesis Title
Ab initio calculations of water and ice: Structural, electronic, and optical properties

Read article at Massey Research Online:

Mr Hermann''sresearch focused on the anomalous properties of water and ice and the development of customised computational methods to describe them. Despite their fundamental importance to nature, water and ice remain an elusive challenge for theoretical scientists. However, understanding their properties is crucial for explaining many biological, chemical, and technological processes. Mr Hermann developed a computer code to utilise quantum chemical correlation methods in a periodic framework. This incremental method allowed the achievement of unprecedented accuracy in the theoretical description of ice''scrystal structure - a result which opened the way for a new and more accurate class of liquid water simulations. Mr Hermann also developed an innovative model that allowed for the first time a quantitatively correct description of the optical excitation spectrum of water in all three states of matter, thus enabling him to identify the driving force of water''sanomalous optical behaviour.

Supervisors
Distinguished Professor Peter Schwerdtfeger
Professor Joachim Brand