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Computational chemistry can help predict values like activation energy from catalysis. The presence of the catalyst opens a different reaction pathway (shown in red) with lower activation energy. The final result and the overall thermodynamics are the same. Computational chemistry is a tool for analyzing catalytic systems without doing experiments.
Kersti Hermansson, researches on condensed-matter chemistry including the investigation of chemical bonding and development of quantum chemical methods; Kendall N. Houk (1943–), well known for using the tools of computational chemistry to study organic, organometallic, and biological reactions; Poul Jørgensen (1944–), developer of Dalton
Röthlisberger was appointed assistant professor at ETH Zurich in 1996. [2] She was the first woman to win the Swiss Federal Institute of Technology at Zurich Ruzicka Prize in 2001. [4] She joined École Polytechnique Fédérale de Lausanne as an associate professor in 2002 and was made full professor in 2009. [2]
Following this, he worked as a postdoctoral researcher at ETH Zürich with Wilfred F. van Gunsteren from 2002 to 2003. [1] He then led a research group at the Max Planck Institute for Polymer Research, Mainz, Germany. In 2009, he was appointed as a full professor for computational physical chemistry at the Technische Universität Darmstadt. [2]
high-pressure chemistry computational mineral physics methods of computational materials discovery: Awards: Russian Highly Cited Researcher Award [1] ETH Latsis Prize, [2] European Mineralogical Union Research Excellence Medal [3] Member of Academia Europaea [4] Fellow of the Royal Society of Chemistry [5] Fellow of the American Physical ...
Pages in category "Computational chemists" The following 191 pages are in this category, out of 191 total. This list may not reflect recent changes. ...
Henry Frederick "Fritz" Schaefer III (born June 8, 1944) is an American computational, physical, and theoretical chemist. [6]Schaefer is the Graham Perdue Professor of Chemistry at the University of Georgia, where he is also the director of its Center for Computational Chemistry. [7]
CHIMERE chemistry-transport model; Combining rules; Component detection algorithm; Computational chemical methods in solid-state physics; Computational Chemistry List; Computational Spectroscopy In Natural Sciences and Engineering; Computer-assisted structure elucidation; Constraint (computational chemistry) COSMO solvation model; COSMO-RS ...