Theory and Applications of Computational Chemistry / sdarticlebio

Biographical sketches of contributors

Alessandra Ricca received her Ph.D. in chemistry in 1993 from the University of Geneva, Switzerland. Alessandra was a postdoctoral fellow at NASA Ames Research Center with Charles Bauschlicher and a postdoctoral fellow at Stanford University with Charles Musgrave. In 1998 she joined the Computational Chemistry group at NASA Ames Research Center as a Research Scientist and she is now member of the Computational Nanotechnology group at NASA Ames. Her research interests included transition metal chemistry, spectroscopy, medicinal chemistry, thermochemistry and astrochemistry. Her research efforts are currently devoted to nanotechnology.

Bjo¨rn O. Roos received his Ph.D. in theoretical physics in 1968 at the University of Stockholm. He became Professor of Theoretical Chemistry at the University of Lund in 1983 and formally retired in June 2002. He is, however, still active as a project leader of the MOLCAS group. He is a member of the Royal Swedish Academy of Sciences and served as a member of the Nobel Committee for chemistry 1986–2000. Roos research has specialized around the description of electron correlation in molecular systems. He has published more than 300 scientific articles. Also, since 1989 Roos has been the leader of the European Summer school in Quantum Chemistry (ESQC).

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Alessandra Ricca

Bjo¨rn O. Roos

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Dennis Salahub grew up, more or less, in Edmonton, Alberta, Canada. Serafin Fraga was his third-year quantum chemistry professor and that got it started. Fraga suggested Camille Sandorfy at the U de Montreal for grad studies — a superb suggestion — for starting to learn about science, and the world. A few postdocs, 23 years at the UdeM, three at NRC (Director General of the Steacie Institute for Molecular Sciences) in Ottawa, and the last two at the University of Calgary (VicePresident, Research & International), etc. — the common threads? the joy of science, theoretical chemistry, DFT and its applications, the deMon Developers, etc.

George Schatz received his Ph.D. in chemistry in 1976 working for Aron Kuppermann at Caltech. He was a postdoc with John Ross at MIT 1975–6, and moved to Northwestern University in 1976, where he is now Morrison Professor of Chemistry. He has worked both in gas phase and materials theory, including dynamics calculations, electronic structure studies and classical electrodynamics.

Biographical sketches of contributors

D.R. Salahub

George C. Schatz

Biographical sketches of contributors

Steve Scheiner received his Ph.D. in 1976, using theoretical methods to dissect the factors that influence enzyme activity, under the direction of William Lipscomb at Harvard University. He then spent 2 years at Ohio State University as a Weizmann Fellow with William Kern, considering ways in which hydrogen bonds influence biomolecular structure and function. He joined the faculty of Southern Illinois University, Carbondale in 1978, where his research focused on H- bonds and proton transfers. He moved to Utah State University in 2000. He reluctantly admits that he recalls all too vividly punching what seemed like thousands of computer cards for his early calculations.

Reinhard Schinke received his Ph.D. in physics in 1976 at the University of Kaiserslautern, Germany, working in the field of molecular collision theory. In 1980, after 1 year at the IBM research laboratory in San Jose, California, as a postdoc, he entered the department of molecular interactions at the Max-Planck Institute for Fluid Dynamics in Goettingen where he has remained since. His research switched from collisions to the area of photodissociation and more recently to unimolecular reactions. Currently he studies the recombination of ozone with particular emphasis on a dynamical explanation of the pronounced isotope effect, which has been observed both in the atmosphere and in the laboratory. Throughout his scientific career, he has tried to understand experimental observations on the basis of accurate potential energy surfaces and exact dynamics calculations.

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Steve Scheiner

Reinhard Schinke

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H. Bernhard Schlegel received degrees from the University of Waterloo and Queen’s University, Canada (Ph.D., 1979, with S. Wolfe). After postdoctoral studies at Princeton University with K. Mislow and L.C. Allen and at Carnegie-Mellon with J.A. Pople, he joined the Merck, Sharp, and Dohme Research Labs. Since 1980, he has been Professor of Chemistry at Wayne State University. His current research interests include the development of methods for exploring potential energy surfaces for chemical reactions and applying computational quantum chemistry to the study of problems in physical, organic, inorganic and materials chemistry.

Mike Schmidt received his Ph.D. under the direction of Klaus Ruedenberg from Iowa State University in 1982. He joined Mark Gordon’s group directly after graduate school, and has been involved in developments for the GAMESS program ever since. Since 1992 he has been employed by the Department of Chemistry at Iowa State University, except for a year’s appointment at Tokyo Metropolitan University. His research interests are MCSCF wavefunctions and their properties, and main group inorganic chemistry.

Biographical sketches of contributors

H. Bernhard Schlegel

Michael W. Schmidt

Biographical sketches of contributors

Gustavo Scuseria received his Ph.D. in physics in 1983 working under the direction of Ruben H. Contreras at the University of Buenos Aires. He came to the University of California at Berkeley for postdoctoral work with Fritz Schaefer. In 1989, he joined the chemistry department at Rice University where he is now the Robert A. Welch Professor of Chemistry. He recalls compiling his first FORTRAN programs from boxes of cards on IBM 360 machines and the joyful advent of the VM/CMS operating system supporting 2 MB of virtual memory back in the early 1970s, while still a student. His first TACC publication on vibrational corrections to calculated nuclear spin—spin coupling constants appeared in 1979.

Sason Shaik received his Ph.D., with Nicholaos D. Epiotis, from the University of Washington. He spent a post doctoral year with Roald Hoffmann at Cornell. In 1980 he started his first academic position at Ben-Gurion University. In 1992 he moved to the Hebrew University, where he is currently the Director of the Lise Meitner Center for Computational Quantum Chemistry. His research interests are in the use of quantum chemistry, and in particular of valence bond theory, to develop paradigms which can pattern data and lead to the generation of new problems. He still recalls the strong sense of creativity while doing the research described in Ref. [5] of his chapter. He started his P450 research in 1998, and has been fascinated ever since!

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Gustavo E. Scuseria

Sason Shaik

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Jack Simons earned his Ph.D. in theoretical chemistry at the University of Wisconsin, Madison in 1970, working with John Harriman as an NSF Fellow. He held an NSF Postdoctoral Fellowship at MIT from 1970 to 1971, working with John Deutch. After that, he joined the faculty at the University of Utah in 1971 where he was appointed to the Henry Eyring Chair in 1989. He has published 300 papers, many dealing with negative ions, and three textbooks on theoretical chemistry, and he supports a web page (http://simons.hec. utah.edu) on this subject. Jack and his wife, Peg, are avid backpackers and skiers who enjoy living in Utah.

Adalgisa Sinicropi received her degree in chemistry (Laurea in Chimica) cum Laude at the University of Siena in 1999. She received her Ph.D. in chemistry in 2002 submitting a thesis entitled “The Mechanism of Light Energy Wastage and Exploitation in 1n,p* Chromophores”. Within her research project she collaborates intensively with M. Olivucci on the application of high-level quantum chemical methods to the mechanistic investigation of photochemical reactions and the study of different aspects of the stereochemistry of organic photoreactions. She has gained extensive experience in computational chemistry that she is now applying to the study of photobiological systems.

Biographical sketches of contributors

Jack Simons

Adalgisa Sinicropi

Biographical sketches of contributors

Zdenek Slanina, native of Bohemia, received his M.A. degree from Charles University of Prague and his Ph.D. degree from the former Czechoslovak Academy of Sciences. Since the demise of the Academy, he has been sailing the suddenly accessible high seas, researching and teaching abroad at institutions like MaxPlanck Institute for Chemistry, University of Arizona, National Chung-Cheng University, Toyohashi University of Technology and others, pursuing both cluster science and Pacific-rim cultures.

Viktor Staroverov received his undergraduate education in Minsk, Belarus. In 1997, he completed an M.S. program in chemistry at Brock University under the direction of Stuart M. Rothstein. He received his Ph.D. in chemistry in 2001 from Indiana University working under the supervision of Ernest R. Davidson. In the same year, he joined Gustavo Scuseria’s research group at Rice University as a postdoctoral fellow. While in college, he was on track to become a synthetic organic chemist, but found his true calling in theory and computation after several encounters with theoretical chemistry. The earliest of these formative experiences was a course project on isomer enumeration.

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Zdenek Slanina

Viktor N. Staroverov

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Krzysztof Szalewicz received his M.S. and Ph.D. degrees in chemistry from the University of Warsaw in 1973 and 1977, respectively, under the supervision of Wlodzimierz Kolos. He held various permanent and visiting positions at the University of Warsaw, University of Florida, University of Cologne and University of Uppsala. In 1988 he came to the University of Delaware where he is now a Professor of Physics and Chemistry. He was a Visiting Fellow at JILA, Harvard, and Princeton and is a Fellow of the APS. His first computational work included feeding paper tapes with Algol codes into a GIER computer. His research interests have been in many-body theory of electronic structure including the use of explicitly correlated bases, in perturbation theory of intermolecular forces, simulations of condensed phase, chemical effects in beta decay and properties of exotic molecules (containing muons, antiprotons, etc.).

P. Tarakeshwar was born in Kharagpur, India. After obtaining his Ph.D. in 1994 from the Indian Institute of Technology in Kanpur, he worked as a Scientist in drug design in a pharmaceutical industry in India. In 1997, he joined Professor Kim’s group in Pohang wherein his research was focused on computational investigations of intermolecular interactions, molecular clusters containing p systems and nanomaterial design. He is currently working as an Assistant Professor in Computational Sciences at the Korea Institute for Advanced Study in Seoul.

Biographical sketches of contributors

Krzysztof Szalewicz

P. Tarakeshwar

Biographical sketches of contributors

Ajit Thakkar, born in Poona, India in 1950, left home at 17 to explore the West. A circuitous route led him to Queen’s University in Kingston, Ontario. A summer job programming calculations of virial coefficients and transport cross-sections using FORTRAN IV, dreadful JCL, and punched cards on an IBM 360/50 drew him to computational chemistry. In 1976, he completed a Ph.D. in theoretical chemistry guided by Vedene Smith and influenced by Robert Parr. His faculty career began at the University of Waterloo and, since 1984, continued at the idyllic Fredericton campus of the University of New Brunswick. He is now a University Research Professor, and author of more than 200 articles on molecular properties, electron densities and intermolecular forces.

Walter Thiel received his Ph.D. degree in 1973 at the University of Marburg. He spent two postdoctoral years with M.J.S. Dewar at the University of Texas at Austin and then returned to Marburg for his Habilitation. He was Professor at the University of Wuppertal from 1983 to 1992, Visiting Professor at the University of California at Berkeley in 1987, and Full Professor of Chemistry at the University of Zurich from 1992 to 1999. He is now Director at the Max-Planck-Institut fuer Kohlenforschung in Muelheim an der Ruhr. Since 2001 he is affiliated with the University of Duesseldorf as an Honorary Professor. He received the Heisenberg Fellowship in 1982, the Alfried-Krupp Award in 1988 and the WATOC Schroedinger Medal in 2002.

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Ajit J. Thakkar

Walter Thiel

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Donald G. Truhlar was born in Chicago in 1944. He received a B.A. in chemistry from St Mary’s College of Minnesota and a Ph.D. in chemistry from Caltech. He joined the faculty of the University of Minnesota in 1969, and currently he is Lloyd H. Reyerson Professor of Chemistry and Director of Minnesota Supercomputing Institute. His research interests include theoretical and computational chemical dynamics, chemical structure, statistical mechanics, biochemistry, chemical physics, scientific computation and nanoscience. His honors include an Alfred P. Sloan Fellowship, APS and AAAS Fellowship, an NSF Creativity Award, the George Taylor/Institute of Technology Alumni Society Distinguished Service Award, the ACS Award for Computers in Chemical and Pharmaceutical Research, the Minnesota Award and the NAS Award for Scientific Reviewing.

Takao Tsuneda has developed exchangecorrelation functionals and correction schemes of density functional theory for calculations of large-scale molecules. He studied under Professor K. Hirao’s supervision at the University of Tokyo, and received his Ph.D. in 1997. After the postdoctoral research, he worked as Assistant Professor since 1999. Recently, he took up his new post, Associate Professor, at the University of Tokyo in June, 2004.

Biographical sketches of contributors

Donald G. Truhlar

Takao Tsuneda