WTEC Panel for Molecular Modeling Study

Biographies of Panel Members and other Traveling Team Members:
Westmoreland | Kollman | Chaka | Cummings | Glotzer | Irikura | Jones | Miranda | Morokuma | Stechel | Tsao | Vashishta

Professor Phillip R. Westmoreland (Panel Chair)
Department of Chemical Engineering, University of Massachusetts Amherst
Address: 159 Goessmann, Box 33110, Amherst, MA 01003-3110
Tel: 413-545-1750
Fax: 413-545-1647
Email: westm@ecs.umass.edu
URL: http://www.ecs.umass.edu/che/westmoreland.html

Phillip R. Westmoreland is Professor of Chemical Engineering at the University of Massachusetts Amherst. He received a B.S.Ch.E. from North Carolina State University (1973), a M.S.Ch.E. from Louisiana State University (1974), and a Ph.D. from MIT (1986). From 1974-1979, he was a research engineer at Oak Ridge National Laboratory, conducting coal conversion research.

His present research focuses on applied kinetics of gas-phase combustion, polymer flammability, plasma-enhanced chemical vapor deposition, and homogeneous catalysis, obtained both from experiments and from computational chemistry. He is the author of fifty publications, 116 presented papers and posters, and an edited book.

Professor Westmoreland is active in the American Chemical Society, the American Institute of Chemical Engineers, and the Combustion Institute. He has organized a 1991 ACS Fuel Chemistry symposium on "Combustion Chemistry," 1994 and 1996 AIChE Symposia on "Computational Chemistry and Its Industrial Applications," AIChE's discussion forum on this area, and was co-chair of a 1998 AIChE Topical Conference on "Applying Molecular Modeling and Simulation." He serves on the boards of the Eastern States Section of the Combustion Institute, I&EC Research, and the CACHE Corporation. For 2000, he is co-chair of a CACHE-sponsored first conference on "Foundations of Molecular Modeling and Simulation."

Awards include NSF Presidential Young Investigator (1990-95), AIChE Public Relations Award (1977), GE Outstanding Teaching Award (Univ. Massachusetts, 1990), Outstanding Junior Faculty Award (Univ. Massachusetts, College of Engineering, 1990), and BCR / R. A. Glenn Award for Best Paper (ACS Fuel Chemistry Div., 1992).

Professor Peter A. Kollman (Panel Vice Chair)
Department of Pharmaceutical Chemistry, University of California San Francisco
Address: Box 0644, School of Pharmacy, UCSF, San Francisco, CA 94143
Tel: 415-476-4637
Fax: 415-476-0688
Email: pak@cgl.ucsf.edu
URL: http://www.amber.ucsf.edu/kollman.html

Peter Kollman received his BA from Grinnell College, Iowa and his Ph.D. degree from Princeton University, New Jersey (1970). He was a NATO Postdoctoral fellow at Cambridge University in England 1970-71. He has been on the faculty of the Dept. of Pharmaceutical Chemistry, School of Pharmacy since 1971, where he is now Professor of Chemistry and Pharmaceutical Chemistry. He has been awarded a Career Development Award from the NIH, 1974-1979, and in 1995 won the American Chemical Society Computers in Chemistry Award. He has published over 300 papers on applying computational methods to molecules of organic and biological interest and has been the mentor of over 50 graduate and postdoctoral students.

Anne M. Chaka, Ph.D.
The Lubrizol Corp.
Address: Research Division, MS 151B, 29400 Lakeland Blvd., Wickliffe, OH 44092-2298
Tel: 440-943-1200 x2027
Fax: 440-943-9020
Email: amch@lubrizol.com
URL: http://www.fhi-berlin.mpg.de/th/member/chaka_a.html

Currently at the Lubrizol Corporation, Anne Chaka is in charge of the computational chemistry and physics program in R&D. Active areas of research include:

In 1999-2000, she was on an industrial sabbatical from Lubrizol with a Max-Planck-Society Fellowship at the Fritz-Haber-Institut in Berlin, Germany with Matthias Scheffler. Previously, she has been Technical Director of ICN Biomedicals, Inc., an analytical research chemist for Ferro Corporation, and a Cray programming consultant to Case Western Reserve University for the Ohio Supercomputer Center.

Present and past professional positions include the Executive Committee of the Physical Chemistry Division, American Chemical Society, the editorial board of Molecular Simulation, Physical Committee Chair and Alternate Councilor of the ACS Cleveland Section, ACS Morely Award Committee, ACS Industrial Award Search Committee, and the Anna Louise Hoffman Award Committee.

Educational background includes a Ph.D. in Theoretical Chemistry from Case Western Reserve University, a M.S. in Clinical Chemistry from Cleveland State University, and a B.A. with Honors in Chemistry from Oberlin College.

Professor Peter T. Cummings
Department of Chemical Engineering, University of Tennessee
Oak Ridge National Laboratory
Address: University of Tennessee, Knoxville, TN 37996-2200
Tel: 423-974-0227
Fax: 423-974-4910
Email: ptc@utk.edu
URL: http://www.che.utk.edu/grad/brochure/ptc.html

Peter T. Cummings received his Ph.D. in applied mathematics (statistical mechanics) from the University of Melbourne (Australia) in 1980. After post-doctoral appointments in Physics at the University of Guelph (Ontario, Canada) in 1980 and in Chemistry and Mechanical Engineering at the State University of New York at Stony Brook, 1981-83, he joined the Department of Chemical Engineering at the University of Virginia as an Assistant Professor in 1983, attaining the rank of full professor in 1991. In January, 1994, he assumed his current joint position as Distinguished Professor in the Departments of Chemical Engineering, Chemistry and Computer Science at the University of Tennessee and Distinguished Scientist in the Chemical Technology Division at Oak Ridge National Laboratory.

Professor Cummings is the recipient of many awards, including a Camille and Henry Dreyfus Foundation Research Award for Newly Appointed Faculty in the Chemical Sciences in 1983, the inaugural Gold Medal for Professional Excellence awarded by the Convocation (alumni association) of the University of Newcastle in 1988, and the 1998 Alpha Chi Sigma Award from the American Institute of Chemical Engineers (its premier research award recognizing research achievement over the past decade). Since 1991, he has been a member of the editorial boards of two international statistical mechanics journals, Molecular Physics and Fluid Phase Equilibria; in 1997, he was elected to the Editorial Advisory Board of Molecular Physics. He is a member of the American Physical Society, American Institute of Chemical Engineers, American Chemical Society, Sigma Xi, Society of Rheology, and Materials Research Society.

Professor Cummings is internationally renowned for his research on molecular approaches to predicting physical properties in systems of industrial interest, such as supercritical aqueous solutions, alkane fluids, and polymer solutions. He is at the forefront in the application of massively parallel supercomputers to predicting thermophysical properties. Professor Cummings is the author of over 190 refereed publications, a frequent invited speaker at international conferences and a consultant to several companies. His research is supported by the National Science Foundation, the Department of Energy (Chemical Sciences Division and Environmental Management Science Program), Lockheed-Martin Energy Research Corporation, and the Chemical Technology and Chemistry and Analytical Sciences Divisions of Oak Ridge National Laboratory.

Dr. Sharon C. Glotzer
Director, Center for Theoretical and Computational Materials Science and Physicist, Polymers Division; National Institute of Standards and Technology
Address: Bldg. 223/Room A311; Gaithersburg MD 20899
Tel: (301) 975-5729
Fax: (301) 975-5012
Email: sharon.glotzer@nist.gov
URL: http://www.ctcms.nist.gov/~glotzer/PUBLIC/scg-home.html

Sharon Glotzer joined NIST in 1993 as an NRC postdoctoral fellow in the Polymers Division, after receiving her Ph.D. in theoretical condensed matter physics from Professor H. Eugene Stanley's group at Boston University. She became a permanent member of the Polymers Division in the Materials Science and Engineering Laboratory in 1995. Dr. Glotzer is the director and co-founder of the NIST Center for Theoretical and Computational Materials Science.

Dr. Glotzer has published close to 40 scientific papers in refereed journals, edited several conference proceedings, and organized or co-organized a dozen workshops and scientific meetings. She has given close to 30 invited talks at national and international conferences on her research on theory and simulation of soft materials, and on the growing field of computational materials science. Dr. Glotzer is a member of the American Physical Society, Materials Research Society, American Chemical Society, and AICHE. She is currently a member of the nominating committee for the APS Division of Computational Physics, and a member of the judges panel for the APS Metropolis Award. Dr. Glotzer serves on several scientific advisory and editorial boards, including the NSF Science and Technology Center for Advanced Liquid Crystalline Optical Materials, and PhysChemComm. She is a founding member of the Science Advisory Committee of the Los Alamos National Laboratory Institute for Complex Adaptive Matter. She serves as a Ph.D. advisor to students in the Chemical Physics Program at the University of Maryland, and supervises a number of postdocs in her group. Dr. Glotzer regularly reviews proposals and manuscripts for NSF, DOE, PRF, DOD, AFOSR, Physical Review Letters, Physical Review E, Macromolecules, J. Polymer Science, J. Physical Chemistry, J. Chemical Physics, and Physica A.

Dr. Glotzer has received a number of awards, including an NRC Postdoctoral Fellowship Award from 1993-1995; a Senior Visiting Fellowship Award at the Centre for Chemical Physics, University of Western Ontario in May 1996 for research related to pattern formation in complex fluids, and frustration in glass-forming systems; the Department of Commerce Bronze medal award for co-founding the CTCMS in 1994; and the 1998 Presidential Early Career Award for Scientists and Engineers in recognition of her broad contributions to the theory of complex fluids and soft materials, and for her leadership in the emerging field of computational materials science.

Dr. Karl K. Irikura (European site visits)
National Institute of Standards and Technology
Address: Physical and Chemical Properties Div., MS 8380, 100 Bureau Drive, Gaithersburg, MD 20899-8380
Tel: 301-975-2510
Fax: 301-869-4020
Email: karl.irikura@nist.gov
URL: http://www.nist.gov/compchem/irikura/irikura.html

Karl Irikura received an A.B. in chemistry from Harvard College in 1984 (M. Karplus; biomolecular modeling) and a Ph.D. in physical chemistry from the California Institute of Technology in 1991 (J. L. Beauchamp; experimental ion chemistry). In 1991 he did postdoctoral work at Caltech (W. A. Goddard; ab initio organometallic chemistry) before moving to NIST as a National Research Council postdoctoral associate (J. W. Hudgens; experimental resonance-enhanced multiphoton ionization spectroscopy). In 1993 he became a permanent staff member at NIST and is now in the Computational Chemistry group there. His current research focuses on computational thermochemistry, with additional collaborations in molecular spectroscopy and the prediction of total ionization cross sections. He has authored or coauthored about 45 papers and has edited one book, "Computational Thermochemistry" (with D. J. Frurip of Dow Chemical Co.). He was recently presented the Young Scientist Award of the NIST chapter of Sigma Xi.

Dr. Randall S. Jones (Japanese trips only)
Physics Department, Loyola College in Maryland
Address: 401 North Charles Street, Baltimore, MD 21210
Tel: 410-617-2706
Fax: 410-617-2646
Email: RSJ@Loyola.edu

Randall Jones received his doctorate in theoretical condensed-matter physics from Cornell University in 1983. He worked as a post-doctorate associate for three years at the Quantum Theory Project at the University of Florida, before accepting his current position in the physics department at Loyola College in Maryland. His research interests are centered around computational physics and include simulations of material properties using Monte Carlo and molecular dynamics techniques, and more recently, calculations of ocean wave properties. He completed a year's sabbatical last year at the Rosenstiel School of Oceanography in Miami, Florida. He is also interested in applications of computer technology in teaching. He is the co-author of a textbook for advanced classical mechanics (R. S. Jones and B. Hawkins, Classical Mechanics Simulations, John Wiley Sons, 1995) that is based on a set of computer simulations developed by the authors. The book has been translated into Japanese. He is also a "Senior Investigator" on an NSF-sponsored program at Loyola (the Internet Science Institute) to develop education materials for the World Wide Web.

Professor Raul Miranda
National Science Foundation and University of Louisville
Address: HSF CTS/ENG, 4201 Wilson Boulevard, Arlington VA 22230
Tel: 703-306-1371
Fax: 703-306-0319
Email: rmiranda@nsf.gov
URL: http://homer.louisville.edu/~r0mira01/resume.htm

Raul Miranda is Director of the Kinetics, Catalysis, and Molecular Processes Program within the Chemical and Transport Systems Division of the NSF's Directorate of Engineering. He is presently on leave from te Chemical Engineering Department of the University of Louisville, where he has been a faculty member since 1983. His industrial experience includes work at Compania Minera Aguilar, Argonne National Laboratory, and Pittsburgh Energy Technology Center.

Dr. Miranda's research interests focus on heterogeneous catalysis and solid-state materials. In the field of catalysis, he has conducted research on hydrotreatment and selective oxidation using transition metal oxides, chalcogenides, and solid acids. His materials research has involved sol-gel and solid-state synthesis as well as microfabrication of chemical devices and chemical sensors. Research in molecular modeling includes ab initio models of solid surfaces and surface reactions and molecular dynamics of gas diffusion. Finally, his research involving computer data analysis has examined data mining in chemical process databases and neural-network property predictors.

Professor Keiji Morokuma
Department of Chemistry, Emory University
Address: 1515 Pierce Drive, Atlanta, Georgia 30322
Tel: 404-727-2180
Fax: 404-727-6586
Email: morokuma@emory.edu
URL: http://fserver.chem.emory.edu/users/groups/morokuma.html

Keiji Morokuma is the William Henry Emerson Professor of Chemistry and Director of the Cherry L. Emerson Center for Scientific Computation at Emory University in Atlanta, Georgia, where he has taught since 1993. He received his Ph.D. degree from Kyoto University under Kenichi Fukui, and was a post-doc with Martin Karplus at Columbia and Harvard. He was Professor of Chemistry at the University of Rochester from 1967-1977. From 1977 through 1992, he served as the founding director and professor of the Department of Theoretical Studies and the Computer Center of the prestigious Institute of Molecular Science (IMS) in Okazaki, Japan. He is recipient of the Annual award of the International Academy of Quantum Molecular Sciences, the Award of the Chemical Society of Japan, and the Schoedinger Model of the World Association of the Theoretical Organic Chemists. He has published more than 420 scientific papers on methods and applications of quantum chemistry.

Ellen B. Stechel, Ph.D.
Ford Research Laboratory, Ford Motor Company
Address: Scientific Research Laboratory, 20000 Rotunda Drive, Mail Drop 3028SRL/Rm. 1521, Dearborn, MI 48121-2053
Tel: 313-248-5635
Fax: 313-322-7044
Email: estechel@ford.com
URL: http://cmpweb.ameslab.gov/cmsn/index1/associates/q-t.html#stechel

Ellen B. Stechel is currently Manager of the Chemistry Department at Ford Research Laboratory, Ford Motor Company. She received her A.B. in Mathematics and Chemistry from Oberlin College, Oberlin, Ohio in 1974. She received an MS in Physical Chemistry and completed her Ph.D. in Chemical Physics from the University of Chicago in 1976 and 1978, respectively. After a postdoctoral research position at the University of California, Los Angeles, she joined Sandia National Laboratories in a technical staff position in Condensed Matter Physics in September 1981. Her research interests have been varied, including computational theory of reactive scattering of A+BC and electron transfer reactions; quantum chaos; electronically stimulated processeson surfaces; electronic structure of high Tc cuprates; and advanced algorithmic development in density functional theory. In 1993 she joined the Advanced Materials and Device Sciences Department at Sandia National Laboratories and became the manager of that department in 1994. She continued in the management position until November 1998. From its inception in December 1997 until she left Sandia National Laboratories in November 1998, she was co-technical director of a virtual center, Center for the Simulation of Complex Materials. She is now serving as a co-coordinator for the Computational Materials Science Network, a virtual network, sponsored by the Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Science.

Dr. Stechel serves a Senior Editor for the Journal of Physical Chemistry. She has served in numerous professional society positions including Board of Directors, American Vacuum Society; Panel on Public Affairs, American Physical Society; Program Chair, Chair and now Past Chair of the Division of Physical Chemistry, American Chemical Society; and Secretary-General Elect, Materials Chemistry Secretariat, American Chemical Society.

Dr. Anna Tsao (European site visits)
Center for Computing Sciences, Institute for Defense Analyses
Address: 17100 Science Drive, Bowie, MD 20721
Tel: 301-805-7432
Fax: 301-805-7604
Email: anna@super.org

Anna Tsao received her B.A. (1972) and M.S. (1974) in mathematics from Michigan State University and her Ph.D. degree in mathematics from the University of Michigan (1981). She has held academic positions at the U. S. Naval Academy and Texas Tech University, and industrial positions at Hughes Aircraft Company, AT&T Bell Labs, and the Institute for Defense Analyses. Since 1987, her research has focused on scalable, architecture-aware numerical linear algebra algorithm design, particularly for large-scale eigenvalue problems. She has published numerous papers in mathematics and computer science, organized or co-organized several minisymposia and workshops, and is currently a member of the editorial board for the Frontiers in Applied Mathematics book series.

From 1994 to 1998, she was a program manager for Applied and Computational Mathematics at the Defense Advanced Research Projects Agency (DARPA). While at DARPA, she conceived and obtained DARPA funding for four major multidisciplinary thrusts: Physically Based Signal/Image Processing, Virtual Integrated Prototyping (VIP) for Vapor Deposition of Functional Thin Films, Optimized Portable Application Libraries (OPAL), and Virtual Electromagnetic Test Range (VET). Mathematical research she funded, managed, and championed resulted in broad technological and industrial impact inside and outside the Department of Defense. Areas in which her programs were recognized include data compression, automatic target recognition, computational electromagnetics, computer science, and microelectronics and materials processing.

Her current professional activities include consulting for DARPA and the NIH National Institute on Alcohol Abuse and Alcoholism.

Professor Priya Vashishta
Concurrent Computing Laboratory for Materials Simulations
Department of Physics & Astronomy and Department of Computer Science
Louisiana State University
Address: Nicholson Hall, Physics Department, Louisiana State University, Baton Rouge, LA 70803-4001
Tel: 225-388-1157
Fax: 225-388-5855
Email: priyav@bit.csc.lsu.edu
URL: http://www.cclms.lsu.edu/cclms/group/Faculty/vashishta.html

Priya Vashishta is Cray Research Professor of Computational Science at Louisiana State University. He is the founding member and the Director of the Concurrent Computing Laboratory for Materials Simulations. He has appointments in the Department of Physics & Astronomy and the Department of Computer Science. Prior to LSU, he was at Argonne National Laboratory, where he was Senior Scientist since 1984 and the Director of the Solid State Science Division from 1979 to 1982. He received his Ph.D. from Indian Institute of Technology, Kanpur in 1967. He was a visiting professor/scientist at IBM Research Center (1972), Bell Labs (1976), University of California, San Diego, (1976-77), Institute of Theoretical Physics, Santa Barbara (1983), and Cornell University (1986-87).

Professor Vashishta has been involved in various aspects of materials simulations for over twenty-five years. His current research interests include very large-scale atomistic simulations of novel materials and electronic devices on massively parallel and distributed computers. These include, computational algorithms for multi-million particle materials simulations on parallel architectures; molecular dynamics simulations of structural and dynamical correlations in covalent glasses, ceramics, & nanophase composites; simulation of quantum processes in nanoscale devices; sintering of nanophase ceramics; crack propagation and fracture in amorphous and crystalline ceramic films and coatings.

The Concurrent Computing Laboratory for Materials Simulations (CCLMS) has two main objectives: i) multidisciplinary research involving grand challenges in materials simulations; and ii) the development of undergraduate and graduate education in computational sciences. The CCLMS has two parallel computing laboratories. It has also created a dual-degree program consisting of a Ph.D. in physical sciences and M.S. in Computer Science.

Professor Vashishta has published more than 230 papers, given 110 invited talks at conferences and workshops and 90 seminar talks at universities. He has edited 10 books and is on the editorial boards of Journal of Computational Materials Science and Journal of Plasma and Ions. He has served on a number of committees and panels of NSF and DOE.

He has received the University of Chicago Award for Distinguished Performance at Argonne National Laboratory (1976); Japan Society for the Promotion of Science Senior Fellowship Award (1985 and 1989); Brazilian Science Research Council Fellowship Award (1985); United Nations Development Program Fellowship Award (1990); DARPA Award for ULTRA Electronics Sustained Excellence (1997).

Last revised December 20, 1999.
For corrections, please contact Phillip R. Westmoreland.