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  2. Computational chemistry - Wikipedia

    en.wikipedia.org/wiki/Computational_chemistry

    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.

  3. List of computational chemists - Wikipedia

    en.wikipedia.org/wiki/List_of_computational_chemists

    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

  4. Ursula Röthlisberger - Wikipedia

    en.wikipedia.org/wiki/Ursula_Röthlisberger

    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]

  5. Nico van der Vegt - Wikipedia

    en.wikipedia.org/wiki/Nico_van_der_Vegt

    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]

  6. Artem Oganov - Wikipedia

    en.wikipedia.org/wiki/Artem_Oganov

    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 ...

  7. Category:Computational chemists - Wikipedia

    en.wikipedia.org/wiki/Category:Computational...

    Pages in category "Computational chemists" The following 191 pages are in this category, out of 191 total. This list may not reflect recent changes. ...

  8. Henry F. Schaefer III - Wikipedia

    en.wikipedia.org/wiki/Henry_F._Schaefer_III

    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]

  9. Category:Computational chemistry - Wikipedia

    en.wikipedia.org/wiki/Category:Computational...

    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 ...