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Walter Thiel — latest news, discussion & facts — IJR

Walter Thiel

chemist

Walter Thiel

German theoretical chemist (1949–2019)

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About Walter Thiel

Walter Thiel was a German theoretical chemist. He was the president of the World Association of Theoretical and Computational Chemists (WATOC) from 2011.

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Occupation: chemist, university teacher, theoretical chemist
Citizenship: Germany
Born: March 7, 1949
Died: August 23, 2019
Website: http://www.kofo.mpg.de/thiel

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Facts from Wikidata (CC0). Image by MPI für Kohlenforschung via Wikimedia Commons (Public domain).

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QM/MM methods for biomolecular systems Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".University of Düsseldorf University of Wuppertal

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