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E Biographies of Workshop Speakers Charles H. Bennett is an IBM fellow at IBM Research, where he has worked on various aspects of the relation between physics and information. He received his bachelor's degree from Brandeis University, majoring in chemistry, and his Ph.D. from Harvard in 1970 for molecular dynamics studies (computer simula- tion of molecular motion). His research has included work on quantum cryptog- raphy, algorithmic information theory, and "quantum teleportation." He is an IBM fellow, a fellow of the American Physical Society, and a member of the National Academy of Sciences. Anne M. Chaka is the group leader for computational chemistry at the Na- tional Institute of Standards and Technology in Gaithersburg, Maryland. She re- ceived her B.A. in chemistry from Oberlin College, her M.S. in Clinical Chemis- try from Cleveland State University, and her Ph.D. in theoretical chemistry from Case Western Reserve University. In 1999-2000, she was Max-Planck-Society Fellow at the Fritz-Haber-Institut in Berlin. She spent 10 years at the Lubrizol Corporation as head of the computational chemistry and physics program and previously was technical director of ICN Biomedicals, Inc., an analytical research chemist for Ferro Corporation, and a Cray programming consultant to Case West- ern Reserve University for the Ohio Supercomputer Center. Active areas of her research include atomistic descriptions of corrosion, pericyclic reaction mecha- nisms, free-radical chemistry, heterogeneous and homogeneous catalysis, ther- mochemistry, and combustion and oxidation. Juan ,1. De Pablo is H. Curler Distinguished Professor of Chemical Engi- neering at the University of Wisconsin-Madison. He received his B.S. from Universidad Nacional Autonoma de Mexico and his Ph.D. from the University of California at Berkeley. His research interests include thermodynamics, phase 177

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178 APPENDIX E equilibria, statistical mechanics, molecular modeling and simulation, and poly- mer physics. Molecular simulations play an important role in his research, in which he uses powerful methods and advanced computational techniques to study molecular motion and to probe the microstructure of fluids and solids with the aim of explaining and predicting macroscopic behavior. Professor de Pablo has published 50 journal articles in the areas of polymer physics, molecular simula- tions, thermodynamics, and statistical mechanics. He has received the National Science Foundation's National Young Investigator Award. Them H. Dunning, ,Ir., is Distinguished Professor of Chemistry and Chemi- cal Engineering at the University of Tennessee (UT) and Distinguished Scientist in Computer Science and Mathematics at Oak Ridge National Laboratory (ORNL). He is also director of the Joint Institute for Computational Sciences, which was established by UT and ORNL to create advanced modeling and simu- lation methods and computational algorithms and software to solve the most chal- lenging problems in science and engineering. He has authored nearly 150 scien- tific publications on topics ranging from advanced techniques for molecular calculations to computational studies of the spectroscopy of high-power lasers and the chemical reactions involved in combustion. Dr. Dunning received his B.S. in chemistry in 1965 from the University of Missouri-Rolla and his Ph.D. in chemical physics from the California Institute of Technology in 1970. He was awarded a Woodrow Wilson Fellowship in 1965-1966 and a National Science Foundation Fellowship in 1966-1969. He is a fellow of the American Physical Society and of the American Association for the Advancement of Science. Christodoulos A. Floudas is professor of chemical engineering at Princeton University, associated faculty in the Program of Applied and Computational Mathematics at Princeton University, and associated faculty in the Department of Operations Research and Financial Engineering at Princeton University. He earned his B.S.E. at Aristotle University of Thessaloniki, Greece, and his Ph.D. at Carnegie Mellon University. He has held visiting professor positions at Imperial College, England; the Swiss Federal Institute of Technology; the University of Vienna, Austria; and the Chemical Process Engineering Research Institute (CPERI), Thessaloniki, Greece. His research interests are in the area of chemical process systems engineering and lie at the interface of chemical engineering, ap- plied mathematics, operations research, computer science, and molecular biol- ogy. The principal emphasis is on addressing fundamental problems in process synthesis and design, interaction of design and control, process operations, dis- crete-continuous nonlinear optimization, deterministic global optimization, and computational chemistry, structural biology and bioinformatics. He is the recipi- ent of numerous awards for teaching and research that include the NSF Presiden- tial Young Investigator Award, 1988; the Bodossaki Foundation Award in Ap- plied Sciences, 1997; the Aspen Tech Excellence in Teaching Award, 1999; and the 2001 AIChE Professional Progress Award for Outstanding Progress in Chemi- cal Engineering.

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APPENDIX E 179 Richard A. Friesner is professor of chemistry at Columbia University. He received his B.S. degree in chemistry from the University of Chicago and his Ph.D. from the University of California, Berkeley. Following postdoctoral work at the Massachusetts Institute of Technology, he joined the Chemistry Depart- ment at the University of Texas at Austin before moving to Columbia in 1990. His research, involving both analytical and computational theory, includes the application of quantum chemical methods to biological systems, development of molecular mechanics force fields and models for continuum salvation, computa- tional methods for protein folding and structural refinement, prediction of pro- tein-ligand binding affinities, and calculation of electron transfer rates in com- plex molecules and materials. James R. Heath is the Elizabeth W. Gilloon Professor of Chemistry at the California Institute of Technology and he is the director of the California NanoSystems Institute, which was formed by California Governor Grey Davis in December 2000. Until 2003, he was professor of chemistry and biochemistry at the University of California, Los Angeles (UCLA). He received a B.Sc. degree in chemistry from Baylor University and a Ph.D. degree in chemistry from Rice University. Following postdoctoral work at the University of California, Berke- ley, he was a research staff member at the IBM T.J. Watson Research Laborato- ries in Yorktown Heights, New York, from 1991 until 1994 when he joined the UCLA faculty. Heath's research interests focus on "artificial" quantum dot solids and quantum phase transitions in those solids; molecular electronics architecture, devices, and circuitry; and the spectroscopy and imaging of transmembrane pro- teins in physiological environments. He is a fellow of the American Physical Society and has received the Jules Springer Award in Applied Physics (2000), the Feynman Prize (2000), and the Sackler Prize in the Physical Sciences (2001~. Dimitrios Maroudas is Professor of chemical engineering at the University of Massachusetts, Amherst. Prior to accepting his present position in 2002, he was professor of chemical engineering at the University of California, Santa Bar- bara, and a visiting associate professor in the Department of Chemical Engineer- ing at the Massachusetts Institute of Technology for the academic year 2000- 2001. He graduated from the National Technical University of Athens with a diploma in chemical engineering, received his Ph.D. in chemical engineering with a minor in physics from the Massachusetts Institute of Technology, and did postdoctoral research at IBM's T.J. Watson Research Center, Yorktown Heights, New York. Professor Maroudas' research interests are in the area of theoretical and computational materials science and engineering. His research aims at the predictive modeling of structure, properties, dynamics, processing, and reliability of electronic and structural materials, especially semiconductor and metallic thin films and nanostructures used in the fabrication of electronic, optoelectronic, and photovoltaic devices. He has received a Faculty Early Career Development (CA- REER) Award from the National Science Foundation, a Camille Dreyfus Teacher- Scholar Award, and several teaching awards.

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180 APPENDIX E Linda R. Petzold is professor in the Departments of Mechanical and Envi- ronmental Engineering, and Computer Science, and Director of the Computa- tional Science and Engineering Program at the University of California, Santa Barbara. From 1978 to 1985 she was a member of the Applied Mathematics Group at Sandia National Laboratories in Livermore, California, and from 1985 to 1991 she was group leader of the Numerical Mathematics Group at Lawrence Livermore National Laboratory. From 1991 to 1997 she was professor in the Department of Computer Science at the University of Minnesota. She received her Ph.D. in computer science in 1978 from the University of Illinois. Her re- search interests include numerical ordinary differential equations, differential- algebraic equations, and partial differential equations, discrete stochastic systems, sensitivity analysis, model reduction, parameter estimation and optimal control for dynamical systems, multiscale simulation, scientific computing, and prob- lem-solving environments. Dr. Petzold was awarded the Wilkinson Prize for Nu- merical Software in 1991 and the Dahlquist Prize for numerical solution of differ- ential equations in 1999. George C. Schatz is professor of chemistry at Northwestern University. He received a B.S. degree from Clarkson University and a Ph.D. in chemistry from California Institute of Technology in 1976. His research is aimed at understand- ing the interaction of light with nanoparticles and with nanoparticle aggregates. He is also actively working on structural modeling of DNA melting and of mo- lecular self assembly processes. In addition, he is interested in time-dependent chemical processes such as bimolecular reactions and collisional energy transfer. He is a fellow of the American Physical Society, the American Association for the Advancement of Science, the International Academy of Quantum Molecular Science, and the American Academy of Arts and Sciences. He is a recipient of the Max Planck Research Award and serves as senior editor of the Journal of Physi- cal Chemistry. Larry L. Smarr is the Harry E. Gruber Professor of Computer Science and Information Technologies at the Jacobs School's Department of Computer Sci- ence and Engineering at the University of California, San Diego (UCSD). He is the founding institute director of the California Institute for Telecommunications and Information Technology, which brings together more than 200 faculty from UCSD and the University of California, Irvine and more than 50 industrial part- ners to research the future development of the Internet. Prior to moving to UCSD in 2000, he was on the faculty of the University of Illinois at Urbana-Champaign Departments of Physics and of Astronomy, where he conducted observational, theoretical, and computational-based research in relativistic astrophysics. In 1985 he was named the founding director of the National Center for Supercomputing Applications (NCSA) at the University of Illinois, and in 1997, he also became the director of the National Computational Science Alliance, comprised of more than 50 universities, government labs, and corporations linked with NCSA in a national-scale virtual enterprise. Smarr was an undergraduate at the University of

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APPENDIX E 181 Missouri; he earned a master's at Stanford University and his doctorate from the University of Texas at Austin. He did postdoctoral work at Princeton University and was a junior fellow in the Harvard University Society of Fellows. He is a fellow of the American Physical Society and the American Academy of Arts and Sciences, and he received the 1990 Delmer S. Fahrney Gold Medal for Leader- ship in Science or Technology from the Franklin Institute. Dr. Smarr is a member of the National Academy of Engineering. Ellen B. Stechel is manager of the Emissions Compliance Engineering De- partment for Ford Motor Company, North America Engineering, where she re- cently served as implementation manager for Ford's Accelerated Catalyst Cost Reduction Opportunity Program. Formerly, she was manager of the Chemistry and Environmental Science Department in the Scientific Research Laboratories at Ford Motor Company She received her A.B. in mathematics and chemistry from Oberlin College, her M.S. in physical chemistry from the University of Chicago, and her Ph.D. in chemical physics also from the University of Chicago. After a postdoctoral research position at UCLA, she joined the technical staff at Sandia National Laboratories, becoming manager of the Advanced Materials and Device Sciences Department in 1994. She left Sandia to accept a position at Ford Motor Company in 1998. She has served as a senior editor for the Journal of Physical Chemistry and has been active in several professional societies, includ- ing the American Vacuum Society (where she is currently a trustee). Dennis ,1. Underwood is Vice President for discovery informatics and com- putational sciences at Infinity Pharmaceuticals, Inc., in Cambridge, Massachu- setts. Before assuming his current position in 2003, he was a Director at Bristol- Myers Squibb, Wilmington (formerly DuPont Pharmaceuticals). He received his B.Sc. degree and his Ph.D. degree in physical organic chemistry at Adelaide Uni- versity. Following postdoctoral work at Rockefeller University and Cornell Uni- versity, he returned to Australia for additional postdoctoral work at the Common- wealth Scientific and Industrial Research Organisation (CSIRO) Division of Applied Organic Chemistry and then at the Australian National University. In 1985 he joined the molecular modeling group at the Merck Research Laborato- ries where he remained as head of molecular modeling until 1998. During this time, his research included the structure-based design of human leukocyte elastase inhibitors, virtual screening methodologies and studies of G-protein coupled re- ceptors. Dr. Underwood moved to DuPont Pharmaceuticals as a senior director in 1998 and was responsible for both discovery informatics and the molecular de- sign group. In his current position, he is responsible for structural biology (pro- tein crystallography) and molecular design. In this role he has continued with development of novel computer methodologies aimed at drug discovery and de- velopment and has continued his work on structure-based design on G-protein coupled receptors as drug targets.