Theory and Applications of Computational Chemistry / sdarticlebio

Biographical sketches of contributors

Gernot Frenking studied chemistry at the Universities of Aachen, Kyoto and Berlin where he received his Ph.D. in 1979. After obtaining his Habilitation in Theoretical Organic Chemistry in 1984 he moved to the United States where he spent 1 year as a visiting scientist in the group of Professor Henry F. Schaefer III at the University of California at Berkeley. He then worked as a Research Scientist at SRI International in Menlo Park, CA. In 1989 he returned to Germany and became an Associate Professor (C3) for Computational Chemistry at the Philipps-Universita¨t Marburg. In 1998 he was appointed Full Professor (C4) for Theoretical Chemistry. The focus of his research interests has always been the diversity of molecular structures and the understanding of the nature of the chemical bonding which comes from the analysis of quantum chemical calculations. This motivation is beautifully expressed in the famous statement of Charles Coulson: “Give us insight not numbers”

Bruce Garrett received a Ph.D. in chemistry in 1977 from the University of California, Berkeley with W.H. Miller. He was a postdoctoral research specialist at the University of Minnesota with D.G. Truhlar (1977–1979) before joining the scientific staff at Battelle Columbus Laboratories. He co-founded Chemical Dynamics Corporation, a contract research organization, where he conducted basic research from 1980 to 1989. He is currently Laboratory Fellow and Associate Director for Molecular Interactions & Transformation in the Chemical Sciences Division at Pacific Northwest National Laboratory. His first computational studies in 1972 involved kinetic Monte Carlo simulations with D.L. Bunker as an Undergraduate Research Assistant at the University of California, Irvine, and resulted in his first TACC publication in 1974.

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Gernot Frenking

Bruce C. Garrett

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Robert Benny Gerber obtained his B.Sc. in chemistry from the Hebrew University of Jerusalem in 1965. He did his doctoral research with C.A. Coulson at Oxford University in 1968, and was a Postdoctoral Research Fellow with Martin Karplus at Harvard University. Since 1976 he has been on the faculty of the Hebrew University of Jerusalem, where he holds the Saerre K. and Louis P. Fiedler Chair in Chemistry. Since 1990 he is also Professor of Chemistry at the University of California at Irvine. Gerber’s current research interests include: vibrational spectroscopy calculations for large molecules; new molecules of the noble gas elements and their formation dynamics; photochemical reactions in low-temperature matrices and clusters; and dynamics of atmospherically important processes.

Born and raised in the New York City area, Mark Gordon received his B.S., Ph.D. and postdoctoral education at Rensselaer Polytechnic Institute, Carnegie-Mellon University (with J.A. Pople) and Iowa State University (with K. Ruedenberg). At North Dakota State University, he rose to Distinguished Professor and Department Chair. At Iowa State University, he is Distinguished Professor and Director of the Applied Mathematical Sciences Program in the Ames Laboratory USDOE. He has been the Chair of the Theoretical Chemistry Subdivision of the American Chemical Society, and the SecretaryTreasurer of its Physical Chemistry Division. He is a Fellow of the American Physical Society, a Fulbright Senior Scholar and was recently elected to the International Academy of Quantum Molecular Science.

Biographical sketches of contributors

R.B. Gerber

Mark S. Gordon

Biographical sketches of contributors

Annick Goursot received her Ph.D. in physical chemistry in 1972 at the University of Marseille, France. After a 2-year postdoc at the University of Montreal, she spent 10 years in the School of Chemistry of Mulhouse. In 1985, she joined the School of Chemistry of Montpellier, where she initiated computational chemistry calculations for functional materials.

Professor Hall was born in Pennsylvania and graduated from Juniata College with a B.S. degree in chemistry in 1966. After completing his Ph.D. degree with Richard Fenske at the University of Wisconsin in 1971, he accepted an AEI fellowship to study ab initio quantum chemistry with Ian Hillier at the University of Manchester (UK). He joined the faculty of Texas A&M University in 1975, rose through the ranks and served as Head of the Department from 1986 to 1994. He currently directs the Laboratory for Molecular Simulation and serves as Executive Associate Dean for the College of Science. In 2004 he was named Davidson Professor of Science. His research interests are primarily directed toward understanding chemical structures and reactions through the application of state-of-the-art quantum calculations.

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A. Goursot

Michael B. Hall

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Nicholas Handy’s complete academic career has been at the University of Cambridge, from undergraduate (1960) to Professor and Fellow of the Royal Society (1990). He started research with S.F. Boys, and he has made a number of contributions in quantum chemistry (gradient theory, Møller–Plesset theory, full configuration interaction), in density functional theory (including its promotion and the development of new exchange-correlation functionals), and in theoretical spectroscopy (in

particular the variational approach for Nicholas C. Handy rovibrational energy levels and consequent

spectra). He is a Fellow of St Catharine’s College, Cambridge, where he teaches mathematics.

Encai Hao received his Ph.D. at Jilin University in China, and then did postdoctoral studies at Emory University (with Tim Lian) and at Northwestern University (with Joe Hupp and George Schatz). He is currently working at Nanofilm, Inc.

Encai Hao

Biographical sketches of contributors

Upendra Harbola is currently a Postdoctoral Fellow in University of California at Irvine. He received his M.Sc. in 1996 from Kumaon University (India) and his Ph.D. in 2003 from Jawaharlal Nehru University (India) where he worked with Professor Shankar P. Das on glass transition phenomena in binary liquids. Presently his research interests include the development of theoretical tools to study the equilibrium and non-equilibrium response functions for optical and transport properties of many electron systems.

Bill Hase received his Ph.D. in chemistry in 1970, working in the research area of experimental physical chemistry under the direction of John W. Simons at New Mexico State University. His research included studies of the methylene sing- let–triplet energy gap and of the unimolecular decomposition of vibrationally excited alkane and alkylsilane molecules prepared by chemical activation. His career as a computational chemist began during his postdoctoral work with Don Bunker at the University of California, Irvine. In 1973 he joined the Chemistry Department at Wayne State University, where he remained until 2004, when he assumed the Robert A. Welch Chair in Chemistry at Texas Tech University. He remembers that his first computational chemistry classical trajectory computer program was written in assembly language and run on a PDP-10.

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Upendra Harbola

William L. Hase

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Jun-ya Hasegawa received his Ph.D. (engineering) in 1998 under the direction of Professor H. Nakatsuji at Kyoto University. He then joined the Department of Theoretical Chemistry of Lund University as a postdoctor. In 1999, he moved back to Nakatsuji’s group at Department of Synthetic Chemistry and Biological Chemistry in Kyoto University.

Philippe C. Hiberty studied theory at the University of Paris-Sud with W.J. Hehre, completed his Ph.D. under the supervision of L. Salem, and got a research position at the CNRS. In 1979 he started his postdoctoral research with J.I. Brauman at Stanford University and then with H.F. Schaefer III at Berkeley. He went back to Orsay to join the Laboratoire de Chimie The´orique, where he developed a research program based on valence bond theory. He became Directeur de Recherche in 1986, and in addition, he now teaches Quantum Chemistry at the Ecole Polytechnique in Palaiseau. His research interests are, among others, in the application of quantum chemistry and valence bond theory to fundamental concepts of organic chemistry

Biographical sketches of contributors

J. Hasegawa

Philippe C. Hiberty

Biographical sketches of contributors

Kimihiko Hirao obtained his Ph.D. in 1974 from Kyoto University. He held a postdoctoral position at the University of Alberta (Professor Sigeru Huzinaga) in 1974–1975 and worked with Professor Roy McWeeny at Sheffield University in 1978 – 1979. He became Professor at Nagoya University in 1988 and moved to The University of Tokyo in 1993. He is the author of more than 250 scientific articles in theoretical chemistry.

Hrant P. Hratchian holds a degree from Eastern Michigan University where he completed honors research work with M.C. Milletti. Currently, he is a Graduate Student at Wayne State University under the direction of H.B. Schlegel. His research interests include the development of new methods for reaction path following, transition state optimization and the application of electronic structure theory to organometallic and inorganic chemistry.

Ivan Hubac obtained his Ph.D. in 1971 (applied mathematics) from University of Waterloo, Canada. His supervisors were Professors J. Koutecky, J. Cizek and J. Paldus. After his return to Czechoslovakia from Canada in 1971 he worked at the Department of Mathematics, Chemical faculty, Slovak Technical University, Bratislava. At present he works as Professor of Physics at Faculty of Mathematics, Physics and Informatics, Comenius University, Bratislava, Slovakia. His first quantum chemistry paper appeared in 1967.

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Kimihiko Hirao

Hrant P. Hratchian

Ivan Hubac

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Dr Stephan Irle obtained his Ph.D. from the University of Vienna in Austria 1997 under the supervision of Professor Hans Lischka. He then joined the group of Professor Keiji Morokuma in Atlanta as a postdoctoral research associate for 1 year. In 1998 he accepted the faculty-equivalent position of Associate Scientist and Systems Manager at the Cherry L. Emerson Center for Scientific Computation.

Bogumil Jeziorski received his M.S. degree in chemistry from the University of Warsaw in 1969. He conducted his graduate work also in Warsaw under the supervision of W. Kolos. After a postdoctoral position at the University of Utah, he was a research associate at the University of Florida and a Visiting Professor at the University of Waterloo, University of Delaware and University of Nijmegen. Since 1990 he has been a Professor of Chemistry at the University of Warsaw. His research has been mainly on the coupled-cluster theory of electronic correlation and on the perturbation theory of intermolecular forces. His other research interests include chemical effects in nuclear beta decay, theory of muonic molecules and relativistic and radiative effects in molecules.

Biographical sketches of contributors

Stephan Irle

Bogumil Jeziorski

Biographical sketches of contributors

Ken Jordan received his Ph.D. in physical chemistry in 1974 under the direction of Bob Silbey at MIT. He then joined the Department of Engineering and Applied Science, Yale University, as a J.W. Gibbs Instructor, being promoted to Assistant Professor in 1976. In 1978 Professor Jordan moved to the Chemistry Department at the University of Pittsburgh where he is now Professor and Director of the Center for Molecular and Materials Simulations. His interest in the application of computers to chemical problems stems from his graduate student days. Professor Jordan’s recent research has focused on the properties of hydrogen-bonded clusters, modeling chemical reactions on surfaces, electron-induced chemistry and the development of new methods for Monte Carlo simulations.

Raymond Kapral carried out his doctoral studies on molecular quantum mechanics at Princeton University and received his Ph.D. in 1967. He pursued his postdoctoral work at the Massachusetts Institute of Technology where his interests switched to non-equilibrium statistical mechanics. He then took a faculty position at the University of Toronto in 1969 where he is currently Professor of Chemistry. He is a Fellow of the Royal Society of Canada and received the Palladium Medal of the Chemical Institute of Canada in 2003. European collaborations have not only provided an opportunity to mix quantum and classical mechanics but also to mix science with good food and wine.

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K.D. Jordan

Raymond Kapral

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Kwang S. Kim was born in Seoul in 1950. He obtained his Ph.D. degree in chemistry from the University of California in Berkeley, where his mentor was Professor Henry F. Schaefer III. After spending a few years as an IBM postdoctoral fellow with Professor Enrico Clementi and as a Research Assistant Professor at Rutgers University, he joined the Pohang University of Science and Technology in Pohang, Korea. He is currently a Professor, and the Director of the National Creative Research Initiative Center for Superfunctional Materials. His research interests include investigations of intermolecular interactions, clusters, molecular recognition, nanomaterials and molecular devices. He was a recipient of the Korea Science Prize in the year 2004.

Andreas M. Ko¨ster was born in Steinhude, Germany, in 1964. He earned his Ph.D. degree in theoretical chemistry with Professor Karl Jug at the Universta¨t Hannover in 1992 with a work about chemical reactivity. A short research stay after the Ph.D. with Professor Roman Nalewajski in Krakow, Poland, introduced him to density functional theory. At the beginning of 1993 he started his postdoctoral research with Dennis Salahub in Montre´al. Since then he has been involved in the technical implementation and development of the density functional code deMon. In 1995, he returned to Germany to start a Habilitation, and built a new density functional method with auxiliary functions. In 1999, he moved to CINVESTAV in Mexico to take up a titular Professor position in Theoretical Chemistry.

Biographical sketches of contributors

Kwang S. Kim

M. Ko¨ster