Theory and Applications of Computational Chemistry / sdarticlebio

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Biographical sketches of contributors

Jean-Marie Andre´ received B.Sc. (1965) and Ph.D. (1968) degrees from the Catholic University of Louvain (UCL). After a postdoctoral stay with Enrico Clementi, he became Professor of Chemistry at the “Faculte´s Universitaires Notre-Dame de la Paix” in Namur where he established the theoretical chemistry laboratory with a primary interest in the field of the electronic properties of polymers. J.M. Andre´ has been the Director of this laboratory since 1974. He has written about 300 scientific papers and 7 books, and he is a member of the Royal Academy of Belgium, the International Academy of Quantum Molecular Science, and the European Academy of Science.

Rod Bartlett obtained his Ph.D. at the Florida Quantum Theory Project (QTP) under the direction of P.O. Lo¨wdin and

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Yngve Ohrn. He went from perturbation theory to pioneering MBPT and coupledcluster theory for the correlation problem. Today he is the Graduate Research Professor of QTP, inheriting the mantle from his teachers, P.O. Lo¨wdin and John Slater. His work ranges from the quantum theory of non-linear optics to NMR coupling constants to MBPT/CC methods for polymers to predicting the existence of polynitrogen molecules and others some of which have now been found.

Jean-Marie Andre´

Rodney J. Bartlett

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Charles Bauschlicher received his Ph.D. from the University of California at Berkeley in 1976; his thesis advisor was Professor H.F. Schaefer. Charles was a postdoctoral fellow with Professor Shavitt at Battelle Memorial Institute. In 1977 he joined ICASE at NASA’s Langley Research Center. In 1980 he joined NASA Ames Research Center, becoming a civil servant in 1982. His recent research interests have been astrochemistry and nanotechnology.

After receiving a B.A. degree from Harvard in 1964, Wes Borden spent a year on a Fulbright Fellowship, studying theoretical chemistry with H.C. LonguetHiggins in the other Cambridge. Professor Borden completed his Ph.D. degree at Harvard in 1968, under the direction of E.J. Corey, and then served 5 years on the Harvard Faculty, before moving to the University of Washington. There he began to collaborate with Ernest Davidson, from whom Professor Borden learned that ab initio calculations provided a powerful tool for understanding chemistry. After 31 years at UW, in 2004 Professor Borden accepted a Welch Chair of Chemistry at the University of North Texas.

Biographical sketches of contributors

Charles W. Bauschlicher, Jr.

Weston Thatcher Borden

Biographical sketches of contributors

Joel Bowman received his Ph.D. in chemistry from Caltech in 1975 working under the direction of Aron Kuppermann. After rising through the academic ranks at Illinois Institute of Technology, he moved to Emory University in 1986 and became Samuel Candler Dobbs Professor in 1990. He has been a Visiting Professor at the University of Chicago and Yale University, a JILA Fellow and is a Fellow of the American Physical Society. He is currently serving his second term as Chair of the Chemistry department at Emory. He helped establish the Cherry L. Emerson Center for Scientific Computation at Emory and was its first acting director in 1991. Currently, most of his group’s computational chemistry research is done on “Multinode” a 100-cpu Beowulf cluster.

Brina (Beth) Brauer received her M.S. degree under the supervision of K.J. Kaufmann, and Ph.D. under the supervision of G.B. Schuster, from the University of Illinois at Urbana-Champaign. Her graduate work primarily focused on measurement of intersystem-crossing and reaction rates of aryl-containing carbenes. She moved to Israel 9 years ago and became interested in spectroscopic calculations of biological molecules while working in the laboratory of M.S. de Vries. She has been working in the group of R.B. Gerber for the past 3 years.

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Joel M. Bowman

B. Brauer

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Robert Bukowski received his Ph.D. in chemistry in 1996 at the University of Warsaw, Poland, where he worked with Bogumil Jeziorski. In 1997 he joined the group of Krzysztof Szalewicz at the University of Delaware. His research focuses on the theory of intermolecular interactions and its applications in condensed phase simulations.

Petr Ca´rsky received his Ph.D. in chemistry in 1968 working at Czechoslovak Academy of Sciences under the supervision of Rudolf Zahradnı´k. Except for a single year (in 1989) he had a position at the J. Heyrovsky´ Institute of Physical Chemistry (Academy of Sciences), where he is now Director of the institute. The beginning of his career falls into the era of semiempirical calculations but since the early 1970s he has been active in the field of ab initio computational chemistry.

Biographical sketches of contributors

Robert Bukowski

Petr Ca´rsky

Biographical sketches of contributors

Stuart Carter received his Ph.D. in theoretical chemistry in 1966, working under the direction of J.N. Murrell at the Universities of Sheffield and Sussex. After leaving academia to work as a computer programmer with International Computers Ltd, he returned to continue his research in 1976, working again with J.N. Murrell, and also with I.M. Mills at Reading. In 1981, he started a collaboration on rovibrational variational theory with N.C. Handy at Cambridge, which continues to this day. He has had other positions in the meantime, most notably with P. Rosmus in Frankfurt, W. Meyer in Kaiserslautern, R.J. Buenker in Wuppertal and P. Palmieri in Bologna. In 1996, he started a collaboration with J.M. Bowman at Emory, and it is this work that has resulted in the development of the variational code ‘Multimode’.

Galina Chaban came to the field of computational chemistry in 1983 while being a student at the Moscow Institute of Fine Chemical Technology, Russia. She performed her first studies under the guidance of Dr Nina Klimenko. Then she continued as a research scientist at the Institute of New Chemical Problems in the research group of Professor Oleg Charkin. After immigrating to the USA in 1992, she performed her graduate studies in the group of Professor Mark Gordon at Iowa State University and received her Ph.D. in 1997. In 1998–2000, she worked as a postdoctoral researcher at the Hebrew University of Jerusalem and at the University of California Irvine with Professor Benny Gerber. At the present time, she holds a position of Computational Chemist at the NASA Ames Research Center.

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Stuart Carter

G.M. Chaban

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Sudip Chattopadhyay received his M.Sc. degree in chemistry in 1993 from the University of Burdwan, India. He is a goldmedallist in both his graduate and postgraduate examinations for topping the merit lists. In 1995 he joined the group of Professor Debashis Mukherjee and received his Ph.D. degree in 2001 for his work on molecular electronic structure theory. He joined the faculty of the Department of Chemistry, Bengal Engineering and Science University, India in 2004. His research interest includes the development of many-body electronic structure theories and their application to problems of broad chemical interest.

Richard A. Christie was born in 1975 in Aberdeen, Scotland. He graduated with a first class B.Sc. (Honors) degree in chemistry in 1997 from the Robert Gordon University (Aberdeen, Scotland). In 2004 he earned his Ph.D. in chemistry at the University of Pittsburgh under the guidance of Kenneth D. Jordan. His research has focused on theoretical studies of hydrogen-bonded clusters.

Biographical sketches of contributors

Sudip Chattopadhyay

R.A. Christie

Biographical sketches of contributors

Giovanni Ciccotti received his Laurea in Physics in 1967 from the University of Roma “La Sapienza”. In 1971 he joined the Science Faculty of the University of Lecce, in 1973 that of Camerino and in 1977 moved back to the Science Faculty of the University of Roma “La Sapienza”, at first as Associate Professor and since 1990 as Professor of “Structure of Matter”. His activity in Molecular Dynamics started in Paris, while at CECAM (Centre Europeen de Calcul Atomique et Moleculaire) in 1974 and his first paper in MD was in 1975. In 1999 he won the Berni J. Alder CECAM prize and from 2004 he is Fellow of IOP. His first publication, in 1969, was a theoretical paper on elementary particles.

Enrico Clementi received his doctoral degree in chemistry in 1956 from the University of Pavia, Italy. After postdoctoral experiences with Nobel Giulio Natta, Mikael Kasha, Kennet S. Pitzer and Nobel Robert S. Mulliken, since 1961 he directed and performed pioneering research at the IBM Research Division (San Jose, California), the Istituto Donegani (Novara, Italy), the IBM Data System Division (Poughkeepsie and Kingston, NY), the Centro Ricerche e Sviluppo Studi Superiori Sardegna (Cagliari, Italy) and the University L. Pasteur (Strasbourg, France). His work on development, programming and applications on the atomic structure of atoms and molecules, with and without relativistic correction, on correlation energy, on Monte Carlo and Molecular Dynamics for biological systems, on micro-dynamics of liquid flows and on architecture, both hardware and system software, for an experimental parallel computer, is documented in about 450 papers and several books.

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Giovanni Ciccotti

Enrico Clementi

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Larry Curtiss received his Ph.D. in physical chemistry in 1973 from CarnegieMellon University working with Professor John A. Pople. He then spent 2 years as a Battelle Institute Fellow at Battelle Memorial Institute. In 1976 he joined Argonne National Laboratory where he is currently a Senior Scientist in the Chemistry and Materials Science Divisions. His research interests have included methods development and applications of quantum chemical methods to a wide range of problems including hydrogen bonding, catalysis and properties of solid-state materials. He received the University of Chicago Distinguished Performance Award in 1995 and was selected as an AAAS Fellow in 1997. He is the author of over 260 papers and is an ISI highly cited chemist for 1981–1999.

Sanghamitra Das received her M.Sc. degree in physics in 2001 from the Calcutta University, India. In 2002, she joined the group of Debashis Mukherjee as a Ph.D. student.

Biographical sketches of contributors

Larry A. Curtiss

Sanghamitra Das

Biographical sketches of contributors

Erik Deumens’ work in computational chemistry has focused on two projects: the development of a theory for the description of the dynamics of electrons and nuclei in molecular reactions as fully coupled degrees of freedom, and the implementation of this theory in computer software. The second project is the building of infrastructure for computation at QTP (Quantum Theory Project, Gainesville, FL), including building clusters, software libraries and courses.

Clifford Dykstra received his Ph.D. in chemistry in 1976 working under the direction of H.F. Schaefer at the University of California at Berkeley. He then joined the faculty of the University of Illinois at Urbana-Champaign, becoming Professor of Chemistry in 1988. Two years later, he moved to the chemistry department at Indiana University-Purdue University Indianapolis (IUPUI) where he is now Chancellor’s Professor of Chemistry. His first attempt at computational work in chemistry was in 1972 on an IBM 1800. His first TACC publication, an electronic structure CI calculation with Schaefer, appeared in 1975.

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Erik Deumens

Clifford E. Dykstra

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Masahiro Ehara received his Ph.D. (engineering) in 1993 under the direction of Professor H. Nakatsuji at Kyoto University. He then joined the Institute for Fundamental Chemistry and Department of Theoretical Chemistry of Heidelberg University as a postdoctoral fellow. In 1995, he moved to Nakatsuji’s group at the Department of Synthetic Chemistry and Biological Chemistry in Kyoto University.

Marcus Elstner studied physics in Munich and Berlin. He received his Ph.D. in physics in 1998 under the direction of Sandor Suhai from the German Cancer Research Center in Heidelberg and Thomas Frauenheim (University of Paderborn). He moved to Paderborn University after a postdoctoral fellowship with E. Kaxiras (Department of Physics) at Harvard from 1999 to 2000. Since December 2002 he is an Assistant Professor (Junior professor) in the Department of Physics at Paderborn University.

Biographical sketches of contributors

M. Ehara

Marcus Elstner