Michael Klein


Temple University
Institute for Computational Molecular Science
1925 N. 12th Street
Philadelphia, PA 19122

Phone: (215) 204-4212


Michael L. Klein received his Ph.D. in Chemistry from the University of Bristol, UK. After holding post-doc positions in Italy, the UK and the US, he joined the staff of National Research Council of Canada in 1968. In 1987 he moved to the University of Pennsylvania as Professor of Chemistry. He became Director of the Laboratory for Research on the Structure of Matter in 1993. In 2009, Professor Klein joined Temple as a Laura H. Carnell Professor of Science and the Director of the Institute for Computational Molecular Science. He was appointed Dean of the College of Science and Technology at Temple in 2013.

Professor Klein is a member of the National Academy of Sciences (2009), a Fellow of the Royal Society of London (2003), and an Honorary Fellow of Trinity College in Cambridge, UK (2013). His NAS election citation states: “Klein has advanced the frontiers of computer simulation for condensed phase molecular systems. His research has influenced the interpretation of experiments on the structural and dynamical behavior of disordered crystals, hydrogen bonded liquids, conducting fluids, supercooled liquids, self-assembled monolayers, and lipid bilayers.”

Research Interests

  • Quantum mechanical and statistical thermodynamic modeling of molecular phenomena with computer simulations

Honors & Awards

  • 2014 Indian Academy of Sciences- CV Raman Professor
  • 2013 Honorary Fellow, Trinity College Cambridge UK
  • 2013 Fellow, Royal Society of Chemistry UK
  • 2011 Royal Society of Chemistry-FS Boys- A Rahman Prize
  • 2009 National Academy of Sciences
  • 2008 American Chemical Society – Peter Debye Award
  • 2008 University of Oxford –  Hinshelwood Lecturer
  • 2008 Honorary Fellow, Chemical Research Society of India
  • 2006 Chemical Research Society of India – CNR Rao Award
  • 2005 Honorary Fellow, Indian Academy of Sciences – Bangalore
  • 2005 Honorary Member, Materials Research Society of India
  • 2004 European Physical Society, CECAM Prize for Computation
  • 2004 Associate of TWAS, The World Academy of Sciences
  • 2003 Fellow, Royal Society of London
  • 2003 Fellow, American Academy of Arts & Sciences
  • 2003 Fellow, Institute of Physics UK
  • 2003 Schlumberger Professor, Oxford & Cambridge, UK
  • 1999 American Physical Society, Aneesur Rahman Prize
  • 1998 American Chemical Society, Philadelphia Section Award
  • 1998 Linnett Professorship, University of Cambridge, UK
  • 1998 Honorary Fellow, Sydney Sussex College, Cambridge, UK
  • 1997 Miller Professorship, University of California, Berkeley
  • 1996 Alexander von Humboldt Award, MPI, Stuttgart
  • 1993 Hepburn Professor of Physical Science, Penn
  • 1991-93 William Smith Professor, Penn
  • 1991 Fellow, American Physical Society
  • 1989 Guggenheim Fellow
  • 1988 Néel Professor, École Normale Supérieure, Lyon, France
  • 1985 Fellow Commoner, Trinity College Cambridge, UK
  • 1984 Fellow, Royal Society of Canada

5 most relevant publications

  • Hydration structure of salt solutions from ab initio molecular dynamics (2013) A Bankura, V Carnevale, ML Klein The Journal of Chemical Physics 138, 014501
  • Quantitative Description of Electron Transfer Reactions (2011) PHL Site, A Migliore, ML Klein, N Marzari Fuel Cell Science: Theory, Fundamentals, & Biocatalysis, 4570487 
  • Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables (2010) J Hénin, G Fiorin, C Chipot, ML Klein J. C. T C. 6: 35-47
  • Probing the structure of DNA-carbon nanotube hybrids with molecular dynamics (2008) RR Johnson, ATC Johnson, ML Klein Nano Letters 8 (1), 69-75 
  • Large-scale molecular dynamics simulations of self-assembling systems (2008) ML Klein, W Shinoda Science 321: 798-800