Theoretical and Computational Chemistry covers quantitative atomistic simulations, quantum chemistry, and quantum machine learning. The techniques studied are applied to specific problems including atmospheric chemical reactions, multidimensional spectroscopy, protein-ligand binding, chemical space, and material discovery. A particular focus is the development of theory, computational procedures, code, and database generations that are made available to the scientific community at large. We are the top-users of the university's compute cluster sciCORE.
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