演講快訊
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- 本系公告 /
- 演講快訊
10.06
New Perspectives on Modeling Water and Macromolecules
Michael L. Klein, FRS
摘要 :
The history of modeling water is reviewed. My starting point is the pioneering paper of JD Bernal and RH Fowler, from 1933, which employed an intermolecular potential, fitted to electronic structure, to help rationalize the properties of water and ionic solutions. I will then discuss a paper by John Pople from the early 1950’s, which used electrostatics and bending of hydrogen bonds to explain the structure of water. Next, I will transition to the era of intermolecular potentials derived by systematic fitting to experimental data. This successful multi-property parameter-fitting approach was championed by Bill Jorgensen in the 1980’s. Then, came the important development exemplified by the works of Michele Parrinello, with co-workers and disciples, which explored the phase space of water via ab initio molecular dynamics (MD), notably with nuclei moving under the influence of forces derived from Density Functional Theory (DFT). I will then briefly discuss the critical advances in DFT, emanating from John Perdew and collaborators, which are relevant to the modeling of water. Finally, I will explore the modern era, which harnesses the power of Artificial Intelligence (AI) and Machine Learning (ML) to quantitatively model the properties of water and ionic solutions. As a result of AI/ML atom-based neural network interatomic potentials, the properties of water are now accessible to quantitative modeling over the whole range of interesting temperatures and pressures. Recent results on using AI/ML approaches to modeling polymeric materials will also be discussed.
學經歷 :
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Michael Lawrence Klein, FRS, NAS Selected Honors 2020 John Scott Award & Medal, City of Philadelphia 2018 Elected Foreign Member: Chemical Sciences, Academia Europaea (MAE) 2017 Honorary D.Sc., University of St. Andrews, Scotland 2015 Honorary Fellowship, JNCASR Bangalore India 2015 Elected Fellow, The American Association for Avancement of Science 2014 C.V. Raman Chair, The Indian Academy of Sciences 2013 Honorary Fellow, Trinity College Cambridge UK 2013 Medal Lecturer, The World Academy of Sciences (TWAS) 2011 Boys – Rahman Medal, The Royal Society of Chemistry UK 2009 Elected Member, The US National Academy of Sciences (NAS) 2008 Elected Fellow, The Chemical Research Society of India (CRSI) 2008 Fellow, The Mongolian National Academy of Sciences 2008 Peter Debye Award in Physical Chemistry, The American Chemical Society 2008 Hinshelwood Lectures, University of Oxford UK 2006 Elected Honorary Fellow, The Indian Academy of Sciences (IAS) 2006 Elected Honorary Member, The Materials Research Society of India (MRSI) 2004 Elected Fellow, The World Academy of Sciences (TWAS) 2004 CECAM Prize, The European Physical Society 2003 Elected Fellow, The Royal Society of Chemistry UK (FRSC) 2003 Schlumberger Visiting Professor, Universities of Oxford & Cambridge UK 2003 Elected Fellow, The Institute of Physics, UK 2003 Elected Fellow, The Royal Society of London (FRS) 2003 Elected Member, The American Academy of Arts & Sciences 1999 American Physical Society Award in Computational Physics 1997 Linnett Lectures University of Cambridge UK 1997 Honorary Fellow Sydney Sussex College, University of Cambridge UK 1997 Miller Visiting Professor, University of California Berkeley 1995 Humboldt Research Award, MPI Stuttgart Germany 1991 Elected Fellow, The American Physical Society 1989 Guggenheim Fellow, University of Florence 1988 Néel Visiting Professor, ENS Lyon France 1985 Fellow Commoner, Trinity College Cambridge UK 1984 Elected Fellow, The Royal Society of Canada (FRSC) 1982 Visiting Professor, Australian National University, Canberra Australia 1982 JSPS Visiting Professor, University of Kyoto, Japan 1979 Elected Fellow, The Chemical Institute of Canada 1975 Visiting Professor, Université Paris VI France 1970 IBM World Trade Fellow (San Jose CA)
Academic Appointments Temple University, Philadelphia, PA 19122 USA Dean, College of Science & Technology 2013-present Interim Dean, College of Science & Technology 2012-2013 Director, Institute for Computational Molecular Science 2009-present Laura H Carnell Professor of Science 2009-present Professor of Biology, Professor of Chemistry, Professor of Physics Professor of Molecular Therapeutics, Fox Chase Cancer Center
University of Pennsylvania, Philadelphia, PA 19104 USA Director, Laboratory for Research on the Structure of Matter 1993-2009 Earle Hepburn Professor of Physical Science 1993-2009 Director, Center for Molecular Modeling 1995-2009 William Smith Professor of Chemistry 1990-1993 Professor of Chemistry 1987-1990
National Research Council (Division of Pure Chemistry) Ottawa Canada Associate/Senior/Principal Research Officer 1968-1987
Education Research Associate (Physics) Rutgers University, NJ USA 1967-1968 ICI Research Fellow (Chemistry) University of Bristol, UK 1965-1967 CIBA-Geigy Research Fellow (Physics) University of Genoa, Italy 1964-1965 DSIR Graduate Scholar (Chemistry) University of Bristol, UK 1961-1964 PhD “Thermal & Elastic Properties of Simple Lattices” 1964 State Scholarship (Chemistry) University of Bristol, UK 1958-1961 BSc First Class Honors Theoretical Chemistry 1961
Editorial Boards Proceedings National Academy Science, Soft Matter, Accounts of Chemical Research, Computational Materials Science, Computational Science & Discovery, Journal of Chemical Theory & Computation, Physics Reports
Publications https://scholar.google.com/citations?user=56ar4-cAAAAJ&hl=en Google Scholar lists > 1,200 items (publications, abstracts, & reports), > 700 have 10 or more citations each. Hirsch Index, h-index = 127. Total Citations > 115,000, increasing by almost 7,000/year. |