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Bernd Ensing

Center for Molecular Modeling and Department of Chemistry

University of Pennsylvania

231 South 34th Street




Name/email consistency: high



  • Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, USA. 2004 - 2006
  • Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, Netherlands. 2004


  1. Metadynamics as a tool for exploring free energy landscapes of chemical reactions. Ensing, B., De Vivo, M., Liu, Z., Moore, P., Klein, M.L. Acc. Chem. Res. (2006) [Pubmed]
  2. Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels. Ensing, B., Klein, M.L. Proc. Natl. Acad. Sci. U.S.A. (2005) [Pubmed]
  3. A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. Ensing, B., Laio, A., Parrinello, M., Klein, M.L. J. Phys. Chem. B (2005) [Pubmed]
  4. Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study. Ensing, B., Buda, F., Gribnau, M.C., Baerends, E.J. J. Am. Chem. Soc. (2004) [Pubmed]
  5. A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion. Ensing, B., Laio, A., Gervasio, F.L., Parrinello, M., Klein, M.L. J. Am. Chem. Soc. (2004) [Pubmed]
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