Ab Initio Simulations of Catalytic and Environmental Interfaces

Our research aims at understanding important phenomena in surface- materials- and nano-science. Using concepts from quantum mechanics to statistical mechanics, we apply and develop methods and computer simulations to study, for instance, chemical reactions at surfaces and processes of environmental relevance. Water is a major focus of our work.

More information on some of our ongoing projects can be found by following the links below or by checking out some of our recent science highlights. A poster summarising some of our recent work can be found here.

Water-solid interfaces

	Pentagonal ice on copper			Heterogeneous catalysis
	Metal-oxides			Ice nucleation

Quantum nuclear effects (fully quantum simulations)

Quantum hydrogen bonds

Quantum tunnelling

Simulation accuracy

Benchmarking DFT

Dispersion forces (van der Waals)

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