william a. lester, jr. residence business address 4433

WILLIAM A. LESTER, JR.

Residence Business Address 4433 Briarcliff Road Oakland, CA 94605-4624 Tel: (510) 635-9782

Department of ChemistryUniversity of California, Berkeley Berkeley, CA 94720-1460 Tel: (510) 643-9590 Fax: (510) 642-1088 Email: [email protected] Website: www.cchem.berkeley.edu/walgrp

Education Chicago Public School System University of Chicago, B.S., Chemistry University of Chicago, M.S., Chemistry Catholic University of America, Ph.D., Chemistry Professional Experience 2010-present University of California, Berkeley, Professor of the Graduate School,

Department of Chemistry. Also E. O. Lawrence Berkeley National Laboratory, Chemical Sciences Division, Rehired-Retiree.

1995-1996 National Science Foundation, Senior Fellow for Science and Engineering

and Assistant to the Director for Human Resource Development; concerned with the full range of science policy issues that arise in the Office of the Director and human resource matters both internal to NSF and external to the science and technology communities that form the Foundation's constituency.

1991-1995 University of California, Berkeley, Associate Dean, College of Chemistry.

Responsible for undergraduate affairs for the Departments of Chemistry and Chemical Engineering.

1981-2010 University of California, Berkeley, Professor of Chemistry. Also E. O.

Lawrence Berkeley National Laboratory, Chemical Sciences Division, Faculty Senior Scientist.

1978-1981 National Resource for Computation in Chemistry (NRCC). Director;

organized and directed nation's first unified effort in chemistry; concentration on improving efforts of chemists by making available information on new computational methodologies, development of computational algorithms and related software, as well as research in chemistry that utilized computational methods. Also Associate Director and Staff Senior Scientist, Lawrence Berkeley Laboratory.

1976-1978 IBM Research Laboratory, San Jose, California. Manager, Molecular

Interactions Group; directed researchers engaged in both experimental and theoretical studies in chemical physics; personal research on molecular collisions.

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3/31/16 William A. Lester, Jr.

1975-1976 IBM T. J. Watson Research Center, Yorktown Heights, New York.

Member, Technical Planning Staff; advisor in science for all IBM Research Division locations - Yorktown Heights, NY, San Jose, CA, and Zurich, Switzerland - to the Vice-President and Director of Research.

1968-1975 IBM Research Laboratory, San Jose, California. Permanent professional

staff; research in quantum chemistry and molecular collisions. 1966-1968 Department of Chemistry, University of Wisconsin Madison. Lecturer;

taught undergraduate physical chemistry and special-topics graduate courses in theoretical chemistry.

1965-1968 Theoretical Chemistry Institute, University of Wisconsin, Madison.

Assistant Director of Institute; coordinated all administrative tasks of the Institute in accord with Director's guidelines; also research in molecular quantum mechanics and scattering theory.

1964-1965 Theoretical Chemistry Institute, University of Wisconsin. Postdoctoral

Associate; research in molecular collision theory. 1961-1964 National Bureau of Standards, Washington, D. C. Physical Chemist;

research in quantum chemistry. Honors V. A. Adams Scholarship Award, University of Chicago, 1953-1958. Alumni-Dean's Award, University of Chicago, 1955. Amos Alonzo Stagg Medal, University of Chicago, 1957. "Man of the Year,'' University of Chicago, 1957. IBM Corporation Outstanding Contribution Award, 1974. The Percy L. Julian Award in Pure or Applied Research, National Organization for

the Professional Advancement of Black Chemists and Chemical Engineers, 1979. Alumni Achievement Award in Science, The Catholic University of America, 1983. Fellow, American Physical Society, 1984. Outstanding Teacher Award, National Organization for the Professional Advancement of Black Chemists and Chemical Engineers, 1986. Professional Achievement Award, Northern California Council of Black Professional Engineers, 1989. Fellow, American Association for the Advancement of Science, 1991. Fellow, California Academy of Sciences, 1994. Fellow, American Chemical Society, 2011.

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Visiting Professor, Centro del C. N. R. per lo Studio delle Relazioni tra Struttura e Reattivà, Dipartimento de Chimica e Fisica dell'universita Statale di Milano, August-September, 1995 Visiting Professor, Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie, Paris, France, April, 1996. Outstanding Service Award, National Science Foundation, 1996.

Member, President’s Committee on the National Medal of Science, September, 2000-2002. Member, Advisory Committee on Advanced Scientific Computing, Department of Energy, 2000-2004. Selected for Allstate calendar, “From Whence We Came, Pathfinders of the Future”, April subject for 2004. Selected ScienceMaker, The HistoryMakers, National African American Video Oral History Archive, 2004. Inducted into the University of Chicago’s Athletics Hall of Fame, 2004. 2004 INCITE (Innovative and Novel Computational Impact on Theory and Experiment) award winner for proposal entitled, “Quantum Monte Carlo Study of Photoprotection via Carotenoids in Photosynthetic Centers” - one of three awards of one million or more hours of IBM SP computer time in the first national competition sponsored by the Department of Energy. Certificate of Recognition, California Legislative Assembly, Assembly Member Ellen M. Corbett, 18th Assembly District, February 12, 2004. Certificate of Recognition, California State Assembly, Majority Leader Wilma Chan, 16th Assembly District, February 12, 2004. Member Resolution No. 470, Honorable Don Perata, California Senate Majority Leader, February 12, 2004. Visiting Professor, Department of Physics, University of Trento, March-April 2005. Chancellor’s Award (UCB) for Advancing Institutional Excellence, April 2006. Elected member, International Academy of Quantum Molecular Science, May 2006. A Symposium in Honor of William A. Lester, Jr. on his 70th Birthday, University of California, Berkeley, March 28-31, 2007. William A. Lester, Jr. Festschrift, The Journal of Physical Chemistry, Volume 112, Number 10, 2008.

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Stanley C. Israel Regional Award for Advancing Diversity in the Chemical Sciences, Presented at the 42nd Meeting of the Western Regional Meeting of the American Chemical Society, Las Vegas, Nevada, September, 23, 2008. 2011 INCITE (Innovative and Novel Computational Impact on Theory and Experiment) award winner for proposal entitled, “Energetic Aspects of CO2 Absorption by Ionic Liquids from Quantum Monte Carlo,” award of four million processor hours.

American Men and Women of Science, 14th and succeeding editions, Jacques Cattell Press, Tempe, Arizona. Living Legends in Black, Bailey Publishing Co., Detroit, Michigan, 1976. Who's Who in the West, 16th and succeeding editions, Marquis Who's Who, Inc. Community Leaders and Noteworthy Americans, 1979-1980 and succeeding editions, American Biographical Institute, Raleigh, North Carolina. Directory of Distinguished Americans, American Biographical Institute, Raleigh, North Carolina. Distinguished African American Scientists of the 20th Century, James H. Kessler, J. S. Kidd, Renee A. Kidd, and Katharine A. Morin, (Oryx Press, Phoenix), 1996, p. 228. Who's Who in Technology, Gale Research Inc., Detroit, Michigan. Who's Who in Technology Today, 2nd and succeeding editions, Technology Recognition Corporation, Pittsburgh, Pennsylvania. Who's Who in Society, 1988 edition Who's Who in Frontier Science and Technology, 2nd and succeeding editions, Marquis Who's Who, Inc. Who's Who, 1988 edition, American Publishing.

Who's Who in American Education, 1991 and succeeding editions, The National Reference Institute, Wilmette, Illinois.

Who's Who Among Black Americans, 1980 and succeeding editions, Lake Forest, Illinois. Who's Who in Science and Engineering, 1992 and succeeding editions, Marquis Who's Who, Inc. Who's Who in America, 42nd and succeeding editions, Marquis Who's Who, Inc. Who's Who in the World, 2006 and succeeding edition, Marquis Who’s Who, Inc.. Invited Presentations at National and International Meetings

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Workshop on Monte Carlo Methods in Natural Sciences, Engineering and Economy, “MC in Quantum Chemistry: Quantum Monte Carlo for Electronic Structure,” DESY, Hamburg, Germany, February 19-21, 2013. TACC (Theory and Applications of Computational Chemistry), “Quantum Monte Carlo and Other Approaches for the Electronic Structure of Molecular Systems,” Pavia, Italy, September 2-7, 2012. 20th Anniversary Conference on Current Trends in Computational Chemistry, “Quantum Monte Carlo for the Electronic Structure of Molecules,”Jackson MS, October 27-29, 2011. XVIth International Workshop on Quantum Systems in Chemistry and Physics, Kanazawa, Japan, September 11-17, 2011. [Unable to participate.] WATOC (World Association of Theoretical and Computational Chemists), “Quantum Monte Carlo for the Electronic Structure of Molecular Systems,” Santiago de Compostela, Spain, July 17-22, 2011. 14th European Symposium on Gas Phase Electron Diffraction, “Quantum Monte Carlo for the Electronic Structure of Molecular Systems,” Moscow, Russia, June 24-28, 2011. The International Chemical Congress of Pacific Basin Societies, Advances in Quantum Monte Carlo, “Quantum Monte Carlo Methods: Applicable to Batteries, Solvents, and Bonding,” Honolulu, HI, December 15-20, 2010.

XVth International Workshop on Quantum Systems in Chemistry and Physics, ”Quantum Monte Carlo for Molecules,” Cambridge, England, August 31-September 5, 2010. 11th International Conference on Advanced Materials, “Electronic Structure via Quantum Monte Carlo,” Rio de Janeiro, Brazil, September 20-25, 2009.

Modeling Interactions in Biomolecules IV, “Selected Directions in Quantum Monte Carlo,” Hruba Skala, Czech Republic, September 14-19, 2009.

45th Symposium on Theoretical Chemistry. “Quantum Monte Carlo for the Electronic Structure of Molecules,” Neuss am Rhein, Germany, September 8-12, 2009.

Linking nuclei, Molecules, and Condensed Matter: Computational Quantum Many-Body Approaches, “Quantum Monte Carlo for the Electronic Structure of Molecules,” European Centre for Theoretical Studies in Nuclear Physics and Related Areas, Trento, Italy, July 6-10, 2009. Michael Dewar Honorary Symposium entitled, “Advancing Computational Chemistry with High Performance Computing: From the Workstation to the Petascale and Beyond,” “Quantum Monte Carlo for the Electronic Structure of Molecular Systems” Spring ACS Meeting, Salt Lake City, UT, March 23, 2009.

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17th Conference on Current Trends in Computational Chemistry, Lester Lecture “Quantum Monte Carlo for Molecular Systems,” Jackson, MS, October 31-November 1, 2008. International Conference entitled “Material Informatics and DFT”, Eden Palace Hotel, Oran, Algeria October 11-13, 2008 [talk was not presented because of lack of travel funds].

Eighth Triennial Congress of WATOC (World Association of Theoretical and Computational Chemists), “Selected Developments in Quantum Monte Carlo: Methods and Applications,” Sydney, Australia, September 14-19, 2008.

6th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI), “Some Recent Developments in Quantum Monte Carlo,” UBC, Vancouver, Canada, July 19-24, 2008.

13th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII), “Some Recent Developments in Quantum Monte Carlo,” Michigan State University, East Lansing, MI, July 6-12, 2008.

VI Encontro da SBPMat – 6th Brazilian MRS Meeting, “Recent Developments in Quantum Monte Carlo: Methods and Applications,” Serhs Grand Hotel em Natal- RN, Brazil, October 28-November 1, 2007. Workshop on Nuclei and Mesoscopic Physics, “Some Applications of Quantum Monte Carlo to Molecular Systems,” Michigan State University, East Lansing, MI, October 20-22, 2007.

International Conference of Computational Methods in Sciences and Engineering 2007 (ICCMSE 2007), “Recent Developments in Quantum Monte Carlo: Methods and Applications,” Corfu, Greece, September 25-30, 2007. NWChem Workshop at the Environmental Molecular Sciences Laboratory: Science Driven Petascale Computing and Capability Development, “Linear Scaling Evaluation of the Local Energy in Quantum Monte Carlo,” January 24-26, 2007. The talk was not delivered in person owing to weather, but it was provided to the organizers for the meeting report.

XII-ICQC (International Congress on Quantum Chemistry), “Quantum Monte Carlo for Electronic Structure: Recent Application to the Computation of Molecular Energies,” Kyoto, Japan, May 21-26, 2006. Multiscale Modelling: Electrons, Molecules and (Bio)Materials”, “Quantum Monte Carlo for the Electronic Structure of Molecules,” Academy Committee for Chemistry, The Royal Netherlands Academy of Arts and Sciences, Amsterdam, The Netherlands, April 3-5, 2006.

Symposium on Advances in Quantum Monte Carlo, 2005 International Chemical Congress of Pacific Basin Societies, “Quantum Monte Carlo Study of Photoprotection in Plants and Bacteria”, Honolulu, Hawaii, December 15-20, 2005.

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Symposium on Chemistry in the Large: Teraflop Computing and Beyond. Searching for Chemical Accuracy: Terascale Computing with High Accuracy Ab Initio Methods, 230th ACS Meeting, “Quantum Monte Carlo: An ab initio molecular computational methodology for terascale computing”, Washington, DC, August 28-September 1, 2005.

45th Sanibel Symposium, “Quantum Monte Carlo for the Electronic Structure of Biosystems: Approach and Applications,” St. Simons Island, GA, March 5-11, 2005.

International Conference on Computational Tools for Molecules, Clusters and Nanostructures, “Recent Developments in Quantum Monte Carlo for Electronic Structure: Methods and Applications to Bio and Other Systems,” Karlsruhe, Germany, January 23-26, 2005.

Seventh Congress of the World Association of Theoretically Oriented Chemists (WATOC05), “Recent Developments in Quantum Monte Carlo: Methods and Applications to Bio and Other Systems,” Cape Town, South Africa, January 16-21, 2005.

13th Conference on Current Trends in Computational Chemistry, “Quantum Monte

Carlo for Photosynthesis,” Jackson, MS, November 12, 2004. Supercomputing 2004, "Quantum Monte Carlo Study of Photoprotection via

Carotenoids in Photosynthetic Centers,” Pittsburgh, PA, November 9, 2004.

International Conference on Computational and Mathematical Methods in Science and Engineering, ICMMSE 2004, “Quantum Monte Carlo: Theory and Application to Molecular Systems,” Uppsala, Sweden, June 4-8, 2004. XII Brazilian Symposium of Theoretical Chemistry (XI-SBQT), “Quantum Monte Carlo for Molecular Systems,” Caxambu, Minas Gerais, Brazil, November 23-26, 2003.

Symposium on Quantum Monte Carlo Methods: Electronic Structure, 226th ACS National Meeting, “Application of Quantum Monte Carlo to Molecular Systems,” New York, New York, September 10, 2003.

The Welch Foundation 46th Conference on Chemical Research, Advances in Quantum Chemistry, “Quantum Monte Carlo for Molecular systems,” Houston, TX, October 28-29, 2002.

6th World Congress of Theoretically Oriented Chemists, “Some Recent Advances in

Quantum Monte Carlo for the Electronic Structure of Molecular systems,” Lugano, Switzerland, August 5, 2002.

10th Conference on Current Trends in Computational Chemistry, “Overview of

Quantum Monte Carlo Developments for the Past Decade,” Jackson, MS, November 3, 2001.

National Society of Black Physicists Annual Meeting, Quantum Monte Carlo for

Molecular Systems,” Palo Alto, CA, March 31, 2001.

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The Second Joint Meeting of the US Sections of the Combustion Institute, “Quantum Monte Carlo Study of the Addition of Propargyl and Acetylene: Pathways to Cyclic Hydrocarbons,” Oakland, CA, March 27, 2001.

Symposium on Advances In Quantum Monte Carlo, 2000 International Chemical Congress of Pacific Basin Societies (Pacifichem), “Diffusion Monte Carlo for Selected Combustion Systems,” Honolulu, HI, December 20, 2000.

MOLEC XIII, “Hydrogen Abstraction from Methanol by Halogen Atoms,” Jerusalem, Israel, September 17-22, 2000. American Chemical Society Meeting, Symposium in the Division of Chemical Education on Envisioning The Chemical Sciences: Perspectives From Camille And Henry Dreyfus Foundation Awardees, “CoCSP (College of Chemistry Scholars Program) and QMC: Background and Recent Developments,” August 21, 2000.

Workshop on Contemporary Problems in Mathematical Physics, “Quantum Monte Carlo for Atoms and Molecules,” Contonou, Benin, October 31, 1999. Workshop on Frontiers in Quantum Monte Carlo, “Quantum Monte Carlo for Electronic Structure of Molecular Systems: Stability and Reaction Pathways,” Institute of Nuclear Physics, University of Washington, Seattle, WA, September 23, 1999. 5th Conference, Computers In Chemistry ‘99, and Polish-American workshop on

New Trends In Computational Methods For Large Molecular Systems, “Quantum Monte Carlo For Electronic Structure: Molecular Stability and Reaction Pathways,” Szklarska Poreba, Poland, July 1, 1999.

1998 Annual Meeting, American Institute of Chemical Engineers, AIChE Topical Conference: Applying Molecular Modeling and Computational Chemistry, “Quantum Monte Carlo for Chemical Engineering,” Miami Beach, Florida, November 15, 1998. 211th American Chemical Society Meeting, Divisions of Computers in Chemistry and Physical Chemistry Symposium on Monte Carlo Methods in Chemistry, "Recent Progress on Quantum Monte Carlo for Atoms and Molecules," New Orleans, Lousiana, March 24, 1996. PACIFICHEM '95, "Quantum Monte Carlo for Electronic Structure and Vibrations," Honolulu, Hawaii, December 17-22, 1995. American Mathematical Society, "Quantum Monte Carlo for Molecules", San Francisco, California, January 7, 1994. Meeting on "Quantum Simulation for Atoms, Molecules and Solids,'' Centre Europeen de Calcul Atomique et Moleculaire, Universite (Paris-Sud, Orsay, France, July 29-August 2, 1991 and June 29-July 3, 1992. Meeting on "Recent Methodological Advances in Dynamical and Correlation Calculations,'' Peyresq, France, June 27-29, 1991.

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Seventh American Conference on Theoretical Chemistry, San Diego, California, July 30-August 3, 1990. Workshop on "Quantum Monte Carlo for Atoms, Molecules, and Selected Condensed Matter Systems,'' Centre Europeen de Calcul Atomique et Moleculaire, Universite Paris-Sud, Orsay, France, May 16-26, 1989, and June 11-22, 1990. White House Initiative on Historically Black Colleges and Universities Science and Technology Symposium, "Computational Sciences,'' Washington, D. C., September 25-27, 1988. Third Chemical Congress of North America, "Computers in Chemistry: A Personal Perspective,'' Toronto, Canada, June 5-10, 1988. Gordon Research Conference on Atomic and Molecular Interactions, "Quantum Monte Carlo for the Energy and Other Properties of Atomic and Molecules,'' Plymouth, New Hampshire, July 28-August 1, 1986. Symposium on Computational Chemistry on CRAY Supercomputers, "Diffusion Monte Carlo for Molecules,'' Minneapolis, Minnesota, June 11-13, 1986. Symposium on Computational and Mathematical Chemistry, "Photodissociation and Chemical Reaction as a Quantum Transition: Theory and Applications,'' Saskatoon, Saskatchewan, Canada, June 1-4, 1986. Combined Sanibel Symposia and National Science Foundation Workshop, "Quantum Monte Carlo for Molecules: Energies and Other Properties,'' Snowbird, Utah, April 20-26, 1986. Workshop on the "Future of Chemistry,'' Swedish Natural Research Council, Saltsjöbaden, Sweden, October 6-7, 1984. Meeting on "Theory of Chemical Reaction Dynamics,'' Cambridge University, Cambridge, England, July 13-16, 1984. International Symposium on Atomic, Molecular, and Computational Quantum Chemistry, Palm Coast, Florida, March 7-12, 1983. Workshop on "Dynamics of the Photodissociation of Simple Molecules,'' Centre Europeen de Calcul Atomique of Moleculaire, Orsay, France, August 30-September 17, 1982. 28th IUPAC Congress, Keynote Lecture, Application of Computers in Theoretical Chemistry,'' University of British Columbia, Vancouver, British Columbia, August 16-21, 1981. American Conference on Theoretical Chemistry, Boulder, Colorado, June 22-26, 1981. Conference on Computers & Chemistry, Tallahassee, Florida, March 25-27, 1981. Scopus Conference: Perspectives in Chemical Physics, The Hebrew University, Jerusalem, Israel, June 22-27, 1980.

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Symposium on Computational Methods in Chemistry, Bad Neuenahr, Federal Republic of Germany, September 17-19, 1979. Gordon Conference on "Few Body Problems in Chemistry and Physics,'' Brewster Academy, Wolfeboro, New Hampshire, August 13-17, 1979. International Symposium on Atomic, Molecular, Solid State Theory, Collision Phenomena, Quantum Statistics, and Computational Methods, Palm Coast, Florida, March 12-17, 1979. Simposio Internacional de Informatica, Mexico City, Mexico, January 24-27, 1978. Sixth Canadian Symposium on Theoretical Chemistry, University of New Brunswick, Fredericton, N.B., Canada, June 19-25, 1977. International Symposium on Atomic, Molecular, Solid-State Theory, Collision Phenomena, Quantum Statistics, and Computational Methods, Sanibel Island, Florida, January 18-24, 1976. Workshop on "Multisurface Collision Dynamics,'' Centre Europeen de Calcul Atomique et Moleculaire, Orsay, France, July 7-September 5, 1975. Meeting of the Italian Section of the Electronic and Atomic Physics Section of the European Physical Society, Pisa, Italy, June 25, 1975. Workshop on "Interstellar Molecules: Their Formation, Excitation, and Destruction,'' Meudon Observatory, Meudon, France, August 14, 1975. Workshop on the "Calculation of Dynamics on a Potential Energy Surface,'' Centre Europeen de Calcul Atomique et Moleculaire, Orsay, France, June 2-29, 1973. Gordon Conference on "Dynamics of Molecular Collisions,'' Plymouth, New Hampshire, July 24-28, 1972. International Symposium on Atomic, Molecular, and Solid State Theory and Quantum Biology, Sanibel Island, Florida, January 16-22, 1972. International Seminar Course, "Computing as a Language of Physics,'' International Center for Theoretical Physics, Trieste, Italy, August 2-20, 1971. Symposium on "The Theory of Chemical Reactions,'' Rice University, Houston, Texas, April 23-24, 1971. Gordon Conference on "Molecular Energy Transfer,'' Andover, New Hampshire, June 1969. Selected Other Invited Presentations

Invited lecture, “Quantum Monte Carlo for Molecular Systems.” 10th MERCURY Conference for Undergraduate Computational Chemistry, Bucknell University, Lewisburg, PA, July 28-30, 2011.

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Invited lecture, “Quantum Monte Carlo for the Electronic Structure of Molecules,” Materials Modeling Cluster Distinguished Visitor and Speaker, Department of Chemistry, University of North Texas, Denton, Texas, October 29-30, 2010. Invited lecture, “Quantum Monte Carlo Methods: batteries, solvents, and bonding,” A Conference in Honor of Henry F. Schaefer, III, Molecular Quantum Mechanics and Beyond: From Methylene to DNA and Beyond, Department of Chemistry, University of California, Berkeley, May 24-29, 2010.

Invited lecture, "Quantum Monte Carlo for the Electtronic Structure of Molecules, " Department of Chemistry, University of California, Berkeley, February 17, 2009.

Invited lecture, “Quantum Monte Carlo for the Electronic Structure of Molecules,” C4 Workshop, Swiss Federal Institute of Technolody, Zurich, Switzerland, January 4-6, 2007.

Invited lecture, "Quantum Monte Carlo for Large Molecules: Work in Progress", Department of Chemistry, Autonomous University of Mexico, Mexico City, Mexico, June 13, 2005. Invited lecture, "Quantum Monte Carlo for Large Molecules: Work in Progress", Laboratoire de chimie théorique, Université Pierre et Marie Curie (Paris VI), Ivry Sur Seine, France, May 9, 2005. Invited lecture, "Quantum Monte Carlo for Molecules," Department of Chemistry, Physics and Mathematics, Universita dell"Insubria, Como, Italy, May 4, 2005 Invited lecture: "Quantum Monte Carlo for Molecules: Recent Applications and Research in Progress", Department of Physics, University of Trento, Trento, Italy, April 21, 2005. Invited lecture: "Quantum Monte Carlo for Molecules: Basic Theory,” Department of Physics, University of Trento, Trento, Italy, April 14, 2005. Invited lecture, "Recent Developments in Quantum Monte Carlo: Bio and Other Systems", Department of Chemistry, University of Florida, Gainesville, FL, October 5, 2004.

Robert S. Mulliken Lecture, “Robert Mulliken and Quantum Monte Carlo,” Department of Chemistry, University of Georgia, Athens, GA, April 26, 2002. The Lloyd N. Ferguson Distinguished Lecture, “The Legacy of Lloyd Ferguson,” School of Natural and Social Sciences, Department of Chemistry and Biochemistry, California State University, Los Angeles, November 7, 1997.

Discussions on quantum Monte Carlo for atoms and molecules, Institute of Mechanics, Chinese Academy of Sciences, June 17-20, 1997. Seminar on "Diffusion Monte Carlo for Atoms and Molecules," Laboratoire de

Chimie Theorique, Universite Pierre et Marie Curie, Paris, France, April 17, 1996.

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Seminar on "Theory by Chance: A Molecular Quantum Monte Carlo Approach," Università di Milano, Como, Italy, September 12, 1995; Dipartimento di Chimica Fisica ed Elettrochimica, Università di Milano, Milan, Italy, September 13, 1995.

Haines Lecturer, Department of Chemistry, University of South Dakota,

Vermillion, South Dakota, March 21, 1995. Seminar on "Quantum Monte Carlo for Molecules,'' Department of Chemistry, Bilkent University, Ankara, Turkey, July 9, 1992. Frontiers in Chemistry Lecture Series, "Monte Carlo Calculations of Small Molecules,'' sponsored by BASF Corporation, Wyandotte, Michigan, and Department of Chemistry, Wayne State University, presented at Wayne State University, Detroit, Michigan, September 23, 1991. The Packard Lecture, The Natural Sciences Division, Spelman College, Atlanta, Georgia, April 26, 1990. Seminar on "Diffusion Quantum Monte Carlo,'' Department of Fundamental Chemistry, Federal University of Pernambuco, Recife, Brazil, April 7, 1988. Seminar on "Quantum Monte Carlo of Molecules,'' Department of Condensed Materials and Statistical Physics, Brazilian Center for Physics Research, Rio de Janeiro, Brazil, February 9, 1988. Testimony before the Subcommittee on Science, Research and Technology, Committee on Science, Space, and Technology, US House of Representatives, Hearing on Fiscal Year 1988 National Science Foundation Authorization, Washington, DC, February 25, 1987. Seminar on "Theory and Applications of Fixed-Node Quantum Monte Carlo for Atoms and Molecules,'' Department of Chemistry, Hokkaido University, Sapporo, Japan, September 18, 1985. Seminar on "Fixed-Node Quantum Monte Carlo for Atoms and Molecules,'' Institute for Molecular Science, Okazaki, Japan, September 13, 1985. Seminar on "Diffusion Monte Carlo for Molecules,'' Institute for Theoretical Physics, Stockholm University, Stockholm, Sweden, October 10, 1984. Seminar on "Quantum Monte Carlo for Molecules,'' Quantum Chemistry Group, University of Uppsala, Uppsala, Sweden, October 9, 1984; Institute for Molecular Science, Okazaki, Japan, November 16, 1983. Seminar on "Potential Energy Surfaces and Collision Dynamics,'' Institute of Chemistry, Academia Sinica, Beijing, The People's Republic of China, November 8, 1983. Testimony before the Subcommittee on Energy Development and Applications and the Subcommittee on Energy Research and Production of the Committee on Science and Technology, US House of Representatives, Ninety-Eighth Congress, First Session on "Computers and Their Role in Energy Research: Current Status and Future Needs,'' Washington, DC, June 15, 1983.

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Distinguished Speaker Series, Department of Chemistry, University of New Orleans, New Orleans, Louisiana, March 5, 1981. The Seventh Annual Kimuel A. Huggins, Memorial Lecture, Department of Chemistry, Atlanta University, Atlanta, Georgia, May 1, 1979. Distinguished Speaker Series, Department of Chemistry, University of Utah, Salt Lake City, Utah, January 11, 1979. Third Annual "April Science Seminars,'' Florida A&M University, April 5-6, 1978. Videotape Presentations of Special Topics by Minority Chemists, Jackson State University, Jackson, Mississippi, March 21-24, 1977. Special Appointments Co-Chairman, Conference on Potential Energy Surfaces in Chemistry, University of California, Santa Cruz, California, 1970. Editor, Proceedings of the Conference on Potential Energy Surfaces in Chemistry, University of California, Santa Cruz, California, 1971. Session Chairman, Gordon Conference on "Atomic and Molecular Interactions,'' Wolfeboro, New Hampshire, August 12-16, 1974. Session Chairman, IVth International Conference on Energy Transfer, Loccum, Federal Republic of Germany, June 30-July 4, 1975. Co-organizer and Session Chairman, Symposium on "Ab Initio Theory of Molecular Processes,'' Seventh Annual Meeting of the Division of Electron and Atomic Physics, American Physical Society, Tucson, Arizona, December 3-5, 1975. Vice-Chairman, 1976 Gordon Conference on "Atomic and Molecular Interactions.'' Consultant to the National Science Foundation, 1976-77, 1980-83, 1985-87. Session Chairman, Gordon Conference on "Few Body Problems in Chemistry and Physics,'' Meriden, New Hampshire, August 15-19, 1977. Selected as alternate delegate, US delegation to the XXIX General Assembly of the International Union of Pure and Applied Chemistry, Warsaw, Poland, August 12- 21, 1977. Chairman, Gordon Conference on "Atomic and Molecular Interactions,'' Brewster Academy, Wolfeboro, New Hampshire, July 24-29, 1978. Chairman, Computer Policy Board, Lawrence Berkeley Laboratory, Berkeley, California, 1981-83. Session Chairman, Texas Conference on "Theoretical Approaches to Chemical Dynamics,'' University of Texas at Austin, March 1-4, 1981.

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Session Chairman, Austin Symposium on "Applications of Theoretical Chemistry in Industry,'' University of Texas at Austin, October 14-15, 1982. Session Chairman, "Bruce Mahan Memorial Symposium,'' University of California, Berkeley, California, November 1983. Head, US Delegation, US-Sweden Workshop on the Future of Chemistry, Saltjöbaden, Sweden, October 6-7, 1984. Session Chairman, Meeting on "Supercomputer Simulations in Chemistry,'' Montreal, Canada, August 25-27, 1985. Chair, Centers Subcommittee, Program Advisory Committee, Division of Advanced Scientific Computing, National Science Foundation, 1986. Chair, Joint Advisory Committees for Advanced Scientific Computing and Networking and Communications Research and Infrastructure, National Science Foundation, 1987. Consultant, The Graduate School, University of Utah, Salt Lake City, Utah, 1987. Visiting Research Scientist, Dolphus E. Milligan Science Research Institute, Atlanta University Center, Atlanta, Georgia, October-December, 1987. Visiting Research Scientist, Centro Brasilero de Pesquisas Fisicas, Rio de Janeiro, Brazil, February-March, 1988; February, 1991; February-March, 1992. Organizer and Co-Chairman, Workshop on "Quantum Monte Carlo for Atoms, Molecules, and Selected Condensed Matter Systems,'' Centre Europeen de Calcul Atomique et Moleculaire, Universite Paris-Sud, Orsay, France, May 16-26, 1989 and June 11-22, 1990. Organizer and Co-chairman, Workshop on "Quantum Simulation for Atoms, Molecules and Solids,'' Centre Europeen de Calcul Atomique et Moleculaire, Universite Paris-Sud, Orsay, France, July 29-August 2, 1991, and June 29-July 9, 1992. Consultant, Educational Testing Service, 1991. Advisor, Science Programs, Upward Bound, University of California, Berkeley, 1991-. Consultant, Teltech, Inc., Minneapolis, Minnesota, 1991-2000. Organizing Committee, Conference on “Current Trends in Computational Chemistry,” Jackson State University, Jackson, Mississippi, 1991-. Session Chairman, Symposium on Monte Carlo Methods in Chemistry, 211th American Chemical Society Meeting, Divisions of Computers in Chemistry and Physical Chemistry, New Orleans, Lousiana, March 24, 1996. Editor, Recent Advances in Quantum Monte Carlo Methods, World Scientific Publishing (Singapore), 1997.

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Session Chairman, Workshop on Frontiers in Quantum Monte Carlo, Institute of Nuclear Physics, University of Washington, Seattle, WA, September 23, 1999.

Co-Chairman (with M. N. Hounkonnou) and Session Chairman, “Workshop on Contemporary Problems in Mathematical Physics,” Contonou, Benin, October 31-November 5, 1999.

Co-editor (with J. Govaerts and M. N. Hounknonnou), Proceedings of a Workshop on Contemporary Problems in Mathematical Physics, World Scientific Publishing (Singapore) 2000. Session Chairman, MOLEC XIII, Jerusalem, Israel, September 17-22, 2000. Editor, Recent Advances in Quantum Monte Carlo Methods, Part II, World Scientific Publishing (Singapore), 2002. Session Chair, Symposium on Quantum Monte Carlo Methods, Session on Clusters and Molecular Interactions, 226th American Chemical Society Meeting, New York, New York, September 7, 2003.

Session Chair, International Conference on Computational and Mathematical Methods in Science and Engineering, ICMMSE 2004, Plenary Session of Tuesday, June 8, 2004. Session Chair, Symposium on "Advances in Quantum Monte Carlo", 2005 International Chemical Congress of Pacific Basin Societies; Honolulu, Hawaii, December 15-20, 2005, Session Chair, 13th International Workshop "Quantum Systems in Chemistry and Physics" (QSCP-XIII), Michigan State University, July 6-12, 2008. Session Chair, 2008 American Conference on Theoretical Chemistry, Northwestern University, July 19-24, 2008. Symposium Organizer, 11th International Conference on Advanced Materials VIII Encontro SBPMat, Rio de Janeiro, Brazil, September 20-25, 2009. Appointed to Board of Directors of ISTCP (International Society for Theoretical Chemical Physics), 2011. Session Chair,14th International Congress on Quantum Chemistry, University of Colorado, Boulder, CO, June 25-30, 2012.

Editorial Boards Associate Editor, JOURNAL OF ATOMIC AND MOLECULAR SCIENCES, 2010- present. JOURNAL OF CHEMICAL PHYSICS, 2006-2008. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1979-87. Advisory Editorial Board, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979-87.

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Specialist Editor for Quantum Chemistry, COMPUTER PHYSICS COMMUNICATIONS, 1981-86. THE JOURNAL OF PHYSICAL CHEMISTRY, 1979-81. Professional Associations American Chemical Society (Fellow, 2011. Division of Physical Chemistry

(Chairman, 1979; Chairman-Elect, 1978; Vice-Chairman, 1977). Division of Computers in Chemistry [Treasurer (founding), 1974-77]. Wisconsin Section (Secretary-Treasurer, 1967-68). Contributor to: A Century of Chemistry, Eds. H. Skolnik and K. M. Reese, American Chemical Society, Washington, D. C., 1976.

American Physical Society (Fellow, 1984). Division of Chemical Physics

(Chairman, 1986-87; Vice-Chairman, 1985-86). National Organization for the Professional Advancement of Black Chemists and Chemical Engineers. Executive Board, 1984-87. American Association for the Advancement of Science (Fellow, 1991). Committee

on Nominations, 1988-91; Chair, 1991. Board of Directors, 1993-97 (Compensation Committee 1994-97; Executive Committee, 1995-97); Council Delegate from Section on Chemistry, 2005-2007.

Sigma Xi. Lectureships Committee, 1993-2002; Chair, 1998-2002. Board of

Directors, 1998-99. Committee on Development, 1999-2006. University of California at Berkeley Chapter, Vice-President, 1998-2000; President, 2000-2001.

California Academy of Sciences (Fellow, 1994). Gordon Research Conferences. Council, 1997-2000; Selection and Scheduling

Committee, 2000-2006; Chair, Blue Ribbon Panel on Diversity, 2006-2007; Board of Trustees, 2006-2012.

Elected to the International Academy of Quantum Molecular Science, 2006. Committees and Panels Workshop on "Gas Phase Molecular Interactions and the Nation's Energy Problem,'' Harriman, New York, May 27-29, 1974. Advisory Committee, Atomic and Molecular Physics, Office of Naval Research, November 6-7, 1974. Chemistry Research Evaluation Panel, Directorate of Chemical Sciences, Air Force Office of Scientific Research, 1974-78. Evaluation Panel, National Science Foundation Energy-Related Postdoctoral Fellowship Program, January 22-23, 1975.

17


Scientific Advisory Committee, "Third International Conference on Computers in Chemical Research, Education, and Technology,'' Caracas, Venezuela, July 25-31, 1976. United States National Committee, International Union of Pure and Applied Chemistry, 1976-79. Review Panel, National Research Council Research Associateships, Washington, DC, February 22-24, 1977. Editor Search Committee, JOURNAL OF PHYSICAL CHEMISTRY, 1979. Review Committee for Graduate Program Development in the Sciences, Resource Center for Science and Engineering, Atlanta University, Atlanta Georgia, February 5-6, 1979. National Science Foundation, Chemistry Division Advisory Panel, 1980-83. Advisory Board, Atlanta University Center Science Research Institute, 1980-82. Panel for Chemical Physics, National Bureau of Standards, 1980-83. Chemistry Computing Review Panel, University of Wisconsin-Milwaukee, March 14-16, 1982. Visiting Committee on Computing, California Institute of Technology, May 19-21, 1982. Committee to Survey Opportunities in the Chemical Sciences, National Research Council, 1982-84. Task Force on Large Scale Computing, Joint Board-Council Committee on Science, American Chemical Society, 1983-84. Advisory Panel for Sub-symposium on Minicomputers and Their Potential and Impact on Quantum Chemistry and Solid State Physics of the 1983 International Symposium on Atomic, Molecular, and Solid State Theory, Palm Coast, Florida, March 7-12, 1983. First Delegation of Black American Scientists to the People's Republic of China at the invitation of the China Association of Science and Technology, November 1-12, 1983. Advisory Committee for Part I., International Symposium on the Impact of Computers on the Quantum Theory of Matter, 1984 Sanibel Symposia, March 1-3, 1984. Energy Research Users Advisory Committee on the National Magnetic Fusion Energy Computer Center, 1984. Committee on Recommendations for U. S. Army Basic Scientific Research, National Research Council, 1984-87.

18


Program Advisory Committee, Division of Advanced Scientific Computing, National Science Foundation, 1985-87. Army Basic Research Steering Committee, National Research Council, 1987-88. Science Year Advisory Board, World Book, Inc., 1988-1993. Committee on Nominations, American Association for the Advancement of Science, 1988-91. External Advisory Committee, Center for Research in Parallel Computation (jointly shared NSF Science and Technology Center among Rice University, California Institute of Technology, and Argonne and Los Alamo National Laboratories with Rice as the lead institution), 1989-95. Board of Directors, Chabot Observatory and Science Center, Oakland, California, 1989-95; 1997-2002. Federal Networking Council Advisory Committee, 1991-95. National Science Foundation, Chemistry Division supported delegation to the new Russian state, August 26-September 7, 1992. Office of Naval Research Physics Division Board of Visitors 1992 Annual Program

Review, Arlington, Virginia, January 27, 1993. Blue Ribbon Panel on High Performance Computing, National Science Foundation,

1993. AAAS Science Linkages in the Community, National Council Co-Chair, 1993-97 . National Research Council Committee on High Performance Computing and

Communications, 1994-95. National Research Council Committee on Mathematical Challenges from

Theoretical/Computational Chemistry, 1994-95. National Research Council Army Research Laboratory Technical Assessment

Board, 1996-99. National Research Council Panel on Sensors and Electron Devices of the Army

Research Laboratory Technical Assessment Board, 1996-97. National Research Council Panel on Digitization and Communications Science of

the Army Research Laboratory Technical Assessment Board, 1997-99. Council of the Gordon Research Conferences, 1997-2000. Selection and Scheduling Committee, Gordon Research Conferences, 2000-2006.

President’s Committee on the National Medal of Science, 2000-2002. Department of Energy Advisory Committee on Advanced Scientific Computing, 2000-2004.

19


National Research Council Board on Chemical Sciences and Technology, 2003- 2006. Review Committee, Chemistry Division, Argonne National Laboratory, September 7-9, 2004. AAAS Council Delegate from the Section on Chemistry, 2005-2007. Board of Trustees, Gordon Research Conferences, 2006-2012. Member, NIH Molecular Structure and Function Study Section D, 2007-2010. Reviewer for the 2009 NIH Director's Pioneer Awards, February 2009.

OTHER NATIONAL PROFESSIONAL ACTIVITIES (Diversity Focus) Invited Speaker, Staff Training in Extramural Programs Committee Forum,

“Minority Programs Under Fire: Recent Court Decisions,” National Institutes of Health, Bethesda, MD, March 20, 1997.

Invited Discussant and Organizing Committee Member, “Human Resource

Challenges for the 21st Century” workshop. Component of the meeting, “Reorganizing Research and Development for the 21st Century,” funded by the National Science Foundation and Department of Energy, Washington, D. C. April 24-26, 1997.

Invited Discussant, “Recruitment of Underrepresented Students into Predoctoral

and Postdoctoral Research Training Programs,” National Advisory General Medical Sciences Council, National Institutes of Health, Bethesda, MD, May 15, 1997.

Chair, Gordon Research Conferences Blue Ribbon Panel on Diversity, 2006-7.

20


Publications

William A. Lester, Jr. 1. W. A. Lester, Jr. and M. Krauss, "Gaussian Correlation Functions: Two Electron

Systems,'' J. Chem. Phys. 41, 1407 (1964). 2. W. A. Lester, Jr. and M. Krauss, "Some Aspects of the Coulomb Hole of the

Ground State of H3+'' J. Chem. Phys. 44, 207 (1966).

3. W. A. Lester, Jr. and R. B. Bernstein, "Structural Features of the S-Matrix for the

Rotational Excitation of Homonuclear Diatomic Molecules by Atom Impact: Close-Coupled versus Approximate Computations,'' Chem. Phys. Lett. 1, 207 (1967).

4. B. R. Johnson, D. Secrest, W. A. Lester, Jr., and R. B. Bernstein, "A Validation of

the Method of Amplitude Density Functions in Computing the S-Matrix for a Scattering Problem,'' Chem. Phys. Lett. 1, 396 (1967).

5. W. A. Lester, Jr. and R. B. Bernstein, "Computational Procedure for the Close-

Coupled Rotational Excitation Problem: Scattering of Diatomic Molecules by Atoms,'' J. Chem. Phys. 48, 4896 (1968).

6. W. A. Lester, Jr., "DeVogelaere's Method for the Numerical Integration of Second-

Order Differential Equations without Explicit First Derivatives: Application to Coupled Equations Arising from the Schrödinger Equation,'' J. Comp. Phys. 3, 322 (1968).

7. W. A. Lester, Jr. and M. Krauss, "Interaction Potential between Li and HF ,'' J.

Chem. Phys. 52, 4775 (1970). 8. W. A. Lester, Jr. and R. B. Bernstein, "Statistical Analysis of Transition Probability

Matrices in the Strong Coupled Rotational Excitation Problem,'' J. Chem. Phys. 53, 11 (1970).

9. W. A. Lester, Jr., "Interaction Potential between Li and H2 . I. Region

Appropriate for Rotational Excitation,'' J. Chem. Phys. 53, 1511 (1970). 10. W. A. Lester, Jr., "Analytical Expression for the Interaction Potential between Li

and HF ,'' J. Chem. Phys. 53, 1611 (1970). 11. W. A. Lester, Jr., "Interaction Potential between Li and HD : Region for

Rotational Excitation Cross Sections,'' IBM J. Res. & Devel. 15, 222 (1971). 12. W. A. Lester, Jr., "Interaction Potential between Li and H2 . II. Region

Appropriate for Rotational Vibrational Excitation,'' J. Chem. Phys. 54, 3171 (1971).

21


13. W. A. Lester, Jr., "Potential Surfaces for Internal Energy Transfer'' in Proceedings of the Conference on Potential Energy Surfaces in Chemistry, p. 113 (1971). Available as RA-18 from the Research Library, IBM Research Laboratory, San Jose, California 95193.

14. W. A. Lester, Jr., "Thermal Energy Li H2 Collisions,'' Abstracts of the VII

International Conference on the Physics of Electronic and Atomic Collisions (North Holland, Amsterdam), p. 247 (1971).

15. W. A. Lester, Jr., "Calculation of Cross Sections for Rotational Excitation of

Diatomic Molecules by Heavy Particle Impact: Solution of the Close-Coupled Equations,'' Methods in Computational Physics, 10, 211 (1971).

16. W. A. Lester, Jr. and J. Schaefer, "Rotational Excitation of H2 by Li+ Collisions

below the First Vibrational Threshold,'' Bull. Am. Phys. Soc. 17 , 1142 (1972). 17. J. Schaefer and W. A. Lester, Jr., "Vibration-Rotation Excitation of H2 by Li+

Collisions,'' Bull. Am. Phys. Soc. 17, 1142 (1972). 18. W. A. Lester, Jr., "The Accurate Calculation of Cross-Sections for Non-Reactive

Molecular Collisions'' in Computing as a Language of Physics, International Atomic Energy Agency, Vienna, Austria, p. 375 (1972).

19. J. Schaefer and W. A. Lester, Jr., "Effect of Rotation on Vibrational Excitation of

H2 by Li+ Impact,'' Chem. Phys. Lett. 20, 575 (1973). 20. J. Schaefer and W. A. Lester, Jr., "Cross Sections for Vibrational Excitation of

H2 by Li+ Impact,'' Abstracts of the VIII International Conference on the Physics of Electronic and Atomic Collisions (Institute of Physics, Beograd, Yugoslavia), p. 91 (1973).

21. W. A. Lester, Jr. and J. Schaefer, "Coupled-Channel Calculations of Rotational

Excitation of H2 and Li+ Collisions,'' Abstracts of the VIII International Conference on the Physics of Electronic and Atomic Collisions (Institute of Physics, Beograd, Yugoslavia), p. 92 (1973).

22. W. A. Lester, Jr. and J. Schaefer, "Coupled Channel Study of Rotational Excitation

of H2 by Li+ Collisions,'' J. Chem. Phys. 59, 3676 (1973). 23. J. Schaefer, W. A. Lester, Jr., D. Kouri, and C. A. Wells, "Anharmonicity in

Rotational and Vibrational Excitation of H2 by Li+ Collisions,'' Chem. Phys. Lett. 24, 185 (1974).

24. W. A. Lester, Jr. and J. Schaefer, "Rotational Transitions in H2 by Li+ Collisions

at Ecm = 0.6 eV: Comparison with Experiment,'' Bull. Am. Phys. Soc. 19, 261 (1974).

25. A. C. Yates and W. A. Lester, Jr., "A New H3 Potential Energy Surface and Its

Implications for Chemical Reaction,'' Chem. Phys. Lett. 24, 305 (1974).

22


26. W. A. Lester, Jr. and J. Schaefer, "Rotational Transitions in H2 by Li+ Collisions

at Ecm = 0.6 eV; Comparison with Experiment,'' J. Chem. Phys. 60, 1672 (1974). 27. B. J. Garrison, H. F. Schaefer, III, and W. A. Lester, Jr., "Molecular Properties of

Excited Electronic States: The ˜ a 3 A and ˜ A 1 A States of Formaldehyde,'' J. Chem. Phys. 61, 3039 (1974).

28. J. Schaefer and W. A. Lester, Jr., "Theoretical Study of Inelastic Scattering of

H2 and Li+ on SCF and CI Potential Energy Surfaces,'' J. Chem. Phys. 62, 1913 (1975).

29. W. A. Lester, Jr., "Coupled-Channel Studies of Rotational and Vibrational Energy

Transfer by Collision,'' Adv. Quant. Chem. 9, 199 (1975). 30. B. J. Garrison and W. A. Lester, Jr., "Cross Sections for Rotational Excitation of

H2CO by He Impact at Low Energies,'' Abstracts of the IXth International Conference on the Physics of Electronic and Atomic Collisions (University of Washington Press, Seattle, Washington), p. 55 (1975).

31. S. Green, B. J. Garrison, and W. A. Lester, Jr., "Hartree-Fock and Gordon-Kim

Interaction Potentials for Scattering of Closed-Shell Molecules by Atoms: (H2CO, He) and (H2, Li ) ," J. Chem. Phys. 63, 1154 (1975).

32. B. J. Garrison, W. A. Lester, Jr., and H. F. Schaefer, III, "A Hartree-Fock

Interaction Potential between a Rigid Asymmetric Top and a Spherical Atom: (H2CO, He) ,'' J. Chem. Phys. 63, 1449 (1975).

33. B. J. Garrison, W. A. Lester, Jr., W. H. Miller, and S. Green, "Cooling of the 6-cm

and 2-cm Doublets of Interstellar H2CO by Collision: An Accurate Quantum-Mechanical Calculation,'' Astrophys. J. 200, L175 (1975).

34. B. J. Garrison, W. A. Lester, Jr., P. Siegbahn, and H. F. Schaefer, III, "Effect of

Electron Correlation on the H2CO He Interaction Potential,'' J. Chem. Phys. 63, 4167 (1975).

35. F. Rebentrost and W. A. Lester, Jr., "Nonadiabatic Effects in the Collision of

F(2P) with H2 (1g) . I. SCF Interaction Potentials for the 12 A , 22 A and 2 A

States in the Reactant Region,'' J. Chem. Phys. 63, 3737 (1975). 36. F. Rebentrost and W. A. Lester, Jr., "Nonadiabatic Effects in the Collision of

F(2P) with H2 (1g) . II. Born-Oppenheimer and Angular Momentum Coupling

in Adiabatic and Diabatic Representations,'' J. Chem. Phys. 64, 3879 (1976). 37. F. Rebentrost and W. A. Lester, Jr., "Resonant Electronic-to-Rotational Energy

Transfer. Quenching of F(2P1/2 ) by H2 (j 0) ,'' J. Chem. Phys. 64 , 4223 (1976). 38. W. A. Lester, Jr., "Computer in Chemistry'' in A Century of Chemistry, American

Chemical Society, Washington, D. C., p. 286 (1976).

23


39. A. S. Dickenson, D. J. Kouri, C. A. Wells, and W. A. Lester, Jr., "An Eigenphase

Study of the Resonances in the Rotational Excitation of H2 by Li+ Immediately above the j = 2 Threshold,'' J. Chem. Phys. 65, 1501 (1976).

40. W. A. Lester, Jr., "The N Coupled-Channel Problem'' in Modern Theoretical

Chemistry, vol. 3, Plenum Press, New York, p. 1 (1976). 41. B. J. Garrison, W. A. Lester, Jr., and W. H. Miller, "Coupled-Channel Study of

Rotational Excitation of a Rigid Asymmetric Top by Atom Impact: (H2CO, He) at Interstellar Temperatures,'' J. Chem. Phys. 65 , 2193 (1976).

42. R. E. Howard, A. C. Yates, and W. A. Lester, Jr., "Collinear Classical Dynamics on

a Chemically Accurate H + H2 Potential Energy Surface,'' J. Chem. Phys. 66, 1960 (1977).

43. B. J. Garrison and W. A. Lester, Jr., "Coupled States Cross Sections for Rotational

Excitation of H2CO by He Impact at Interstellar Temperatures,'' J. Chem. Phys. 66, 531 (1977).

44. A. W. Raczkowski and W. A. Lester, Jr., "Extension of a He H2 Potential

Energy Surface, "Chem. Phys. Lett. 47, 45 (1977). 45. F. Rebentrost and W. A. Lester, Jr., "Nonadiabatic Effects in the Collision of

F(2P) with H2 (1g) . III. Scattering Theory and Coupled-Channel

Computations,'' J. Chem. Phys. 67, 3367 (1977). 46. F. Rebentrost and W. A. Lester, Jr., "Scattering Theory and Coupled-Channel

Computations of Multiple-Surface Transitions in Nonreactive Collisions of F(2P) with H2 (1g

) ,'' Abstracts of the Xth International Conference on the Physics of Electronic and Atomic Collisions (Commissariat a l´Energie Atomique, Paris, France), p. 766 (1977).

47. S. Green, B. J. Garrison, W. A. Lester, Jr., and W. H. Miller, "Collisional Excitation

of Interstellar Formaldehyde,'' Astrophys. J. (Supplement Series) 37, 321 (1978). 48. A. W. Raczkowski, W. A. Lester, Jr., and W. H. Miller, "Vibrational Relaxation in

the Para H2 4He System: Comparison and Coupled-Channel, Coupled-States, and Effective Potential Methods,'' J. Chem. Phys. 69, 2692 (1978).

49. L. D. Thomas, W. A. Lester, Jr., and F. Rebentrost, "Classical Path Study of

Nonadiabatic Transitions in Atom-Molecule Scattering: Quenching of F(2P1/2 )by H2 ,'' J. Chem. Phys. 69, 5489 (1978).

50. R. E. Howard and W. A. Lester, Jr., "Ab Initio Calculation of Potential Energy

Surfaces of the 1 A , 3 A , 1 A , and ˜ B 1 A Potential Energy Surfaces of the O(3P,1 D) + H2 (1 g

+ ) Reaction,'' Bull. Am. Phys. Soc. 23, 1108 (1978).

24


51. R. Schinke and W. A. Lester, Jr., "Trajectory Studies of O + H2 Reactions on Fitted ab initio Surfaces. I. Triplet Case,'' J. Chem. Phys. 70, 4893 (1979).

52. C. H. Becker, P. Casavecchia, Y. T. Lee, R. E. Olson, and W. A. Lester, Jr.,

"Coupled-Channel Study of Halogen (2P) + Rare Gas (1S) Scattering,'' J. Chem. Phys. 70, 5477 (1979).

53. A. C. Luntz, R. Schinke, W. A. Lester, Jr., and Hs. H. Gunthard, "Product State

Distributions in the Reaction O(1D2) + H2 OH + H : Comparison of Experiment with Theory,'' J. Chem. Phys. 70, 5908 (1979).

54. R. E. Howard, A. D. McLean, and W. A. Lester, Jr., "Extended Basis First-Order CI

Study of the 1 A , 3 A , and ˜ B 1 A Potential Energy Surfaces of the O(3P,1 D) + H2 (1 g

+ ) Reaction,'' J. Chem. Phys. 71, 2412 (1979). 55. R. Schinke and W. A. Lester, Jr., "Trajectory Studies of O + H2 Reactions on

Fitted ab initio Surfaces. II. Singlet Case,'' J. Chem. Phys. 72, 3754 (1980). 56. R. Schinke, M. Dupuis, and W. A. Lester, Jr., "Proton-H2 Scattering on an ab initio

Potential Energy Surface. I. Vibrational Excitation at 10 eV,'' J. Chem. Phys. 72, 3909 (1980).

57. W. A. Lester, Jr., "Recent Developments in Computational Chemistry in the US:

The NRCC (National Resource for Computation in Chemistry)'' in Computational Methods in Chemistry (Plenum, New York), p. 301 (1980).

58. W. A. Lester, Jr., "De Vogelaere's Method'' in Algorithms and Computer Codes for

Atomic and Molecular Quantum Scattering Theory, ed. by L. D. Thomas, vol. 1, p. 105 (1980). Available as LBL-9501, UC-4, Conf.-790696 from the National Technical Information Services.

59. L. D. Thomas, M. H. Alexander, B. R. Johnson, W. A. Lester, Jr., J. C. Light, K. D.

McLenithan, G. A. Parker, M. J. Redmon, T. G. Schmaltz, D. Secrest, and R. B. Walker, "Comparison of Numerical Methods for Solving the Second-Order Differential Equations of Molecular Scattering Theory,'' J. Comp. Phys. 41, 407 (1981).

60. V. Z. Kresin and W. A. Lester, Jr., "A New Adiabatic Approach to the

Photodissociation of Polyatomic Molecules,'' Int. J. Quantum Chem. Quantum Chem. Symp. 15, 703 (1981).

61. Y. Osamura, H. F. Schaefer III, M. Dupuis, and W. A. Lester, Jr., "A Unimolecular

Reaction ABC A + B + C Involving Three Product Molecules and a Single Transition State. Photodissociation of Glyoxal: HCOHCO H2 + CO + CO ,'' J. Chem. Phys. 75, 5828 (1981).

62. M. Dupuis, J. J. Wendoloski, T. Takada, and W. A. Lester, Jr., "Theoretical Study

of Electrophilic Addition: O(3P) + C2H4 ,'' J. Chem. Phys. 76, 481 (1982).

25


63. M. Dupuis, J. J. Wendoloski, and W. A. Lester, Jr., "Electronic Structure of Vinoxy Radical CH2CHO,'' J. Chem. Phys. 76, 488 (1982).

64. A. S. Dickinson, M. S. Lee, and W. A. Lester, Jr., "Close-Coupling Calculation of

Li H2 Diffusion Cross Sections,'' J. Phys. B 15, 1371 (1982). 65. V. Z. Kresin and W. A. Lester, Jr., "Theory of Polyatomic Photodissociation.

Adiabatic Description of the Dissociative State and the Translation-Vibration Interaction,'' J. Phys. Chem. 86, 2182 (1982).

66. W. A. Lester, Jr., M. Dupuis, T. J. O'Donnell, and A. J. Olson, "Some

Computational Trends in Theoretical Chemistry,'' IUPAC Frontiers of Chemistry, Pergamon Press, New York, p. 159 (1982).

67. V. Z. Kresin and W. A. Lester, Jr., "Inverse Vibrational Distributions of

Photofragments,'' Chem. Phys. Lett. 87, 392 (1982). 68. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., "Fixed-Node

Quantum Monte Carlo for Molecules,'' J. Chem. Phys. 77, 5593 (1982). 69. W. A. Lester, Jr. and V. Z. Kresin, "A New Theoretical Method for Polyatomic

Photodissociation,'' Bull. Am. Phys. Soc. 28, 556 (1983). 70. W. A. Lester, Jr., book review, Potential Energy Surfaces and Dynamics

Calculations for Chemical Reactions and Molecular Energy Transfer, D. G. Truhlar ed., in American Scientist, 71, 214 (1983).

71. W. A. Lester, Jr., testimony on "Computers and Their Role in Energy Research:

Current Status and Future Needs'' in Hearings before the Subcommittee on Energy Development and Applications and the Subcommittee on Energy Research and Production of the Committee on Science and Technology, U. S. House of Representatives, Ninety-Eighth Congress, June 14 and 15, 1983, No. 20, U. S. Government Printing Office, Washington, D. C., 1983.

72. M. Dupuis, W. A. Lester, Jr., B. H. Lengsfield, III, and B. Liu, "Formaldehyde: ab

initio MCSCF + CI Transition State for H2CO CO + H2 on the S0 Surface,'' J. Chem. Phys. 79, 6167 (1983).

73. M. Dupuis and W. A. Lester, Jr., "Hydrogen Atom Migration in the Oxidation of

Aldehydes: O(3P) + H2CO ,'' J. Chem. Phys. 80, 4193 (1984). 74. M. Dupuis and W. A. Lester, Jr., "Hydrogen Atom Abstraction from Aldehydes:

OH + H2CO and O + H2CO ,'' J. Chem. Phys. 81, 847 (1984). 75. P. J. Reynolds and W. A. Lester, Jr., "Chemical Application of Diffusion Quantum

Monte Carlo,'' NASA Conference Pub. 2295, CYBER 200 Applications Seminar, 103 (1984).

26


76. R. M. Grimes, M. Dupuis, and W. A. Lester, Jr., "Static Dipole Polarizability of Electronically Excited Molecules: H2 (˜ B 1u

) ,'' Chem. Phys. Lett. 110, 247 (1984).

77. V. Z. Kresin and W. A. Lester, Jr., "Reaction Hamiltonian and the Adiabatic

Approach to the Dynamics of Chemical Reaction,'' Chem. Phys. 90, 335 (1984). 78. V. Z. Kresin, W. A. Lester, Jr., M. Dupuis, and C. E. Dateo, "Chemical Reaction as

a Quantum Transition,'' Int. J. Quantum Chem. Quantum Chem. Symp. 18, 691 (1984).

79. P. J. Reynolds, R. N. Barnett, and W. A. Lester, Jr., "Quantum Monte Carlo Study

of the Classical Barrier Height for the H + H2 Exchange Reaction: Restricted versus Unrestricted Trial Functions,'' Int. J. Quantum Chem. Quantum Chem. Symp. 18, 709 (1984).

80. P. J. Reynolds, M. Dupuis, and W. A. Lester, Jr., "Quantum Monte Carlo

Calculations of the Singlet-Triplet Splitting in Methylene,'' J. Chem. Phys. 82, 1983 (1985).

81. R. N. Barnett, P. J. Reynolds, and W. A. Lester, Jr., " H + H2 Reaction Barrier: A

Fixed-Node Quantum Monte Carlo Study,'' J. Chem. Phys. 82, 2700 (1985). 82. C. E. Dateo, M. Dupuis, and W. A. Lester, Jr., "Ab Initio Study of Cyanogen: The

˜ X 1g, ˜ a 3u

, ˜ B 1 u, and ˜ C 1u States,'' J. Chem. Phys. 83, 265 (1985). 83. V. Z. Kresin and W. A. Lester, Jr., "The Adiabatic Method in the Theory of Many-

Body Systems'' in Mathematical Analysis of Physical Systems, ed. R. E. Mickens (Van Nostrand Reinhold, New York), p. 247 (1985).

84. W. A. Lester, Jr., V. Z. Kresin, and C. E. Dateo, "Adiabatic Approach in the Theory

of Polyatomic Photodissociation: Application to C2N2 ,'' in Proceedings of the International Conference on Lasers `84, eds., K. M. Corcoran, D. M. Sullivan, and W. C. Stwalley (STS Press, McLean, Virginia), p. 499 (1985).

85. M. Dupuis and W. A. Lester, Jr., "Low-Lying Electronic States of Nitrosyl Cyanide

(NCNO): An ab initio MCHF Study,'' J. Chem. Phys. 83, 3990 (1985). 86. V. Z. Kresin and W. A. Lester, Jr., "Quantum Theory of Polyatomic Photo-

dissociation,'' Adv. in Photochem. 13, 95 (1986). 87. M. Dupuis, G. Fitzgerald, B. Hammond, W. A. Lester, Jr., and H. F. Schaefer, III,

"Theoretical Study of the H + O3 OH + O2 O + HO2 System,'' J. Chem. Phys. 84, 2691 (1986).

88. P. J. Reynolds and W. A. Lester, Jr., "Quantum Monte Carlo for Molecules,''

Physics Today 39, S-14 (1986).

27


89. R. N. Barnett, P. J. Reynolds, and W. A. Lester, Jr., "Electron Affinity of Flourine: A Quantum Monte Carlo Study,'' J. Chem. Phys. 84, 4992 (1986).

90. P. J. Reynolds, R. N. Barnett, B. L. Hammond, R. M. Grimes, and W. A. Lester, Jr.,

"Quantum Chemistry by Quantum Monte Carlo: Beyond Ground-State Energy Calculations,'' Int. J. Quantum Chem. 29, 589 (1986).

91. R. M. Grimes, W. A. Lester, Jr., and M. Dupuis, "Coupled-Channel Study of

Rotational Excitation of an Electronically Excited Diatomic Molecule by Atom Impact: He(1S) + H2(B 1u

) ,'' J. Chem. Phys. 84, 5437 (1986). 92. P. J. Reynolds, R. N. Barnett, B. L. Hammond, and W. A. Lester, Jr., "Molecular

Physics and Chemistry Applications of Quantum Monte Carlo,'' J. Stat. Phys. 43, 1017 (1986).

93. R. M. Grimes, B. L. Hammond, P. J. Reynolds, and W. A. Lester, Jr., "Quantum

Monte Carlo Approach to Electronically Excited Molecules,'' J. Chem. Phys. 84, 4749 (1986).

94. P. J. Reynolds, S. Alexander, D. Logan, and W. A. Lester, Jr., "Vector and Parallel

Computers for Quantum Monte Carlo Computations'' in Supercomputer Simulation in Chemistry, Lecture Notes in Chemistry, M. Dupuis, ed., Springer-Verlag, Berlin/New York, vol. 44, p. 280 (1986).

95. C. E. Dateo, V. Z. Kresin, M. Dupuis, and W. A. Lester, Jr., "Photodissociation as a

Quantum Transition: Photofragment Vibrational Distributions of C2N2 ( ˜ C 1u ) Predissociation,'' J. Chem. Phys. 86, 2639 (1987).

96. M. Dupuis and W. A. Lester, Jr., "One-Electron Property from MCHF

Wavefunction: The Dipole Moment of Ozone,'' Theor. Chim. Acta 71, 255 (1987). 97. R. N. Barnett, P. J. Reynolds, and W. A. Lester, Jr., "Is Quantum Monte Carlo

Competitive? Lithium Hydride Test Case,'' J. Phys. Chem. 91, 2004 (1987). 98. B. L. Hammond, P. J. Reynolds, and W. A. Lester, Jr., "Valence Quantum Monte

Carlo with ab initio Effective Core Potentials,'' J. Chem. Phys. 87, 1130 (1987). 99. P. J. Reynolds, R. K. Owen, and W. A. Lester, Jr., "Is There a Zeroth Order Time-

Step Error in Diffusion Quantum Monte Carlo?,'' J. Chem. Phys. 87, 1905 (1987). 100. V. Z. Kresin and W. A. Lester, Jr., "On the Mechanism of Singlet-Triplet

Transitions,'' Chem. Phys. Lett. 138, 59 (1987). 101. M. N. Ramos, C. A. Taft, J. G. R. Tostes, and W. A. Lester, Jr., "An ab initio

Spectroscopic Study of the HCN...HCN and HCN...HNC Linear Complexes,'' J. Mol. Struct. 175, 303 (1988).

28


102. P. R. Seidl, K. Z. Leal, J. G. R. Tostes, C. A. Taft, B. L. Hammond, and W. A. Lester, Jr., "An ab initio Investigation of the Effects of 2-Exo and Endo Substituents on Norbornane,'' Chem. Phys. Lett. 147, 373 (1988).

103. J. G. R. Tostes, C. A. Taft, M. N. Ramos, and W. A. Lester, Jr., "Role of

Polarization Functions on the Bridge Hydrogen Atom in HCN...HCN,'' Int. J. Quantum Chem. 34, 85 (1988).

104. C. A. Taft, J. C. Azevedo, J. G. R. Tostes, and W. A. Lester, Jr., "Ab Initio Studies

of the Linear Complex HC3N...HC3N ,'' J. Mol. Struct. (Theochem) 168, 169 (1988).

105. B. L. Hammond, P. J. Reynolds, and W. A. Lester, Jr., "Damped-Core Quantum

Monte Carlo Method: Effective Treatment for Large-Z Systems,'' Phys. Rev. Lett. 61, 2312 (1988).

106. M. Braga, A. L. Almeida, C. A. Taft, B. L. Hammond, and W. A. Lester, Jr.,

"Theoretical Study of the Interaction of Fe, Fe+, and FeCO with Ar,'' J. Chem. Phys. 89, 4867 (1988).

107. M. Braga. S. K. Lie, C. A. Taft, and W. A. Lester, Jr., "Electronic Structure,

Hyperfine Interactions, and Magnetic Properties for Iron Octahedral Sulfides,'' Phys. Rev. B 38, 10837 (1988).

108. Z. Sun, P. J. Reynolds, R. K. Owen, and W. A. Lester, Jr., "Monte Carlo Study of

Electron Correlation Functions for Small Molecules,'' Theo. Chim. Acta 75, 353 (1989).

109. V. Z. Kresin and W. A. Lester, Jr., "Reaction Hamiltonian Method for Chemical

Reactions: Effect of Indistinguishable Nuclei,'' Chem. Phys. Lett. 159, 297 (1989). 110. A. C. Pavao, C. A. Taft, B. L. Hammond, and W. A. Lester, Jr., "Molecular Cluster

Model for Magnetic Iron,'' Phys. Rev. B 40, 2879 (1989). 111. P. Pernot, R. M. Grimes, W. A. Lester, Jr., and Ch. Cerjan, "Quantum Time-

Dependent Study of the Scattering of He by H2 (B 1u ) ,'' Chem. Phys. Lett. 163,

297 (1989). 112. V. Z. Kresin and W. A. Lester, Jr., "Nonadiabatic Hamiltonian for Electronic-

Vibrational Coupling,'' Int. J. Quan. Chem. Quantum Chem. Symp. 23, 17 (1989). 113. S.-Y. Huang, Z. Sun, and W. A. Lester, Jr., "Optimized Trial Functions for

Quantum Monte Carlo,'' J. Chem. Phys. 92, 597 (1990). 114. P. R. Seidl, K. Z. Leal, J. W. M. Carneiro, J. G. R. Tostes, C. A. Taft, B. L.

Hammond, and W. A. Lester, Jr., "Ab Initio Charge Distributions in Half-Cage Compounds,'' J. Mol. Struct. (Theochem) 204, 183 (1990).

29


115. B. Kim, B. L. Hammond, W. A. Lester, Jr., and H. S. Johnston, "Ab Initio Study of Vibrational Spectra of NO3 ,'' Chem. Phys. Lett. 168, 131 (1990).

116. B. Bernu, D. M. Ceperley, and W. A. Lester, Jr., "The Calculation of Excited States

with Quantum Monte Carlo. II. Vibrational Excited States,'' J. Chem. Phys. 93, 552 (1990).

117. B. L. Hammond, W. A. Lester, Jr., M. Braga, and C. A. Taft, "Theoretical Study of

the Interaction of Ionized Transition Metals (Cr, Mn, Fe, Co, Ni, Cu) with Argon,'' Phys. Rev. B 41, 10 447 (1990).

118. Z. Z. Yang, L. S. Wang, Y. T. Lee, D. A. Shirley, S.-Y. Huang, and W. A. Lester,

Jr., "Molecular Beam Photoelectron Spectroscopy of Allene,'' Chem. Phys. Lett. 171, 9 (1990).

119. Z. Sun, S.-Y. Huang, R. N. Barnett, and W. A. Lester, Jr., "Wavefunction

Optimization with a Fixed Sample in Quantum Monte Carlo,'' J. Chem. Phys. 93, 3326 (1990).

120. B. L. Hammond, S.-Y. Huang, W. A. Lester, Jr., and M. Dupuis, "Theoretical Study

of the O(3P) + Allene Reaction,'' J. Phys. Chem. 94, 7969 (1990). 121. W. A. Lester, Jr. and B. L. Hammond, "Quantum Monte Carlo for the Electronic

Structure of Atoms and Molecules,'' Annu. Rev. Phys. Chem. 41, 283 (1990). 122. W. A. Lester, Jr., "Supercomputing and Research in Theoretical Chemistry,'' in

Energy Sciences Supercomputing 1990, National Energy Research Supercomputer Center, Lawrence Livermore National Laboratory, Livermore, California, 1990.

123. A. C. Pavao, M. Braga, C. A. Taft, B. L. Hammond, and W. A. Lester, Jr.,

"Theoretical Study of the CO Interaction with 3d Metal Surface,'' Phys. Rev. B 43, 6962 (1991).

124. P. Pernot and W. A. Lester, Jr., "Quantum Time-Dependent Treatment of Molecular

Collisions: Scattering of e by H2 (B 1u ) ,'' Comput. Phys. Comm. 63, 259

(1991). 125. A. C. Pavao, M. Braga, C. A. Taft, B. L. Hammond, and W. A. Lester, Jr.,

"Theoretical Study of the CO Interaction with the Fe(100) Surface,'' Phys. Rev. B 44, 1910 (1991).

126. P. Pernot and W. A. Lester, Jr., "Multidimensional Wave-Packet Analysis:

Splitting Method for Time-Resolved Property Determination,'' Int. J. Quan. Chem. 40, 577 (1991).

127. B. L. Hammond, M. M. Soto, R. N. Barnett, and W. A. Lester, Jr., "On Quantum

Monte Carlo for the Electronic Structure of Molecules,'' J. Molec. Struct. (Theochem) 234, 525 (1991).

30


128. R. N. Barnett, P. J. Reynolds, and W. A. Lester, Jr., "Monte Carlo Algorithms for Expectation Values of Coordinate Operators,'' J. Comput. Phys. 96, 258 (1991).

129. R. N. Barnett, P. J. Reynolds, and W. A. Lester, Jr., "Computation of Transition

Dipole Moments by Monte Carlo,'' J. Chem. Phys. 96, 2141 (1992). 130. Z. Sun, R. N. Barnett, and W. A. Lester, Jr., "Optimization of a Multideterminant

Wave Function for Quantum Monte Carlo,'' J. Chem. Phys. 96, 2422 (1992). 131. J. S. Francisco, Y. Zhao, W. A. Lester, Jr., and I. H. Williams, "Theoretical Studies

of the Structure and Thermochemistry of FO2 Radical: Comparison of Moller-Plesset Perturbation, Complete-Active-Space Self-Consistent-Field, and Quadratic Configuration Interaction Methods,'' J. Chem. Phys. 96, 2861 (1992).

132. R. N. Barnett, P. J. Reynolds, and W. A. Lester, Jr., "Monte Carlo Determination of

the Oscillator Strength and Excited State Lifetime for the Li 22S 22 P Transition,'' Int. J. Quantum Chem. 42, 837 (1992).

133. Z. Sun, R. N. Barnett, and W. A. Lester, Jr., "Quantum and Variational Monte Carlo

Interaction Potentials for Li2(X 1g ) ,'' Chem. Phys. Lett. 195, 365 (1992).

134. V. Z. Kresin and W. A. Lester, Jr., "A Quantum Mechanical Model of

Heterogeneous Catalysis,'' Chem. Phys. Lett. 197, 1 (1992). 135. Z. Sun, W. A. Lester, Jr., and B. L. Hammond, "Correlated Sampling of Monte

Carlo Derivatives with Iterative-Fixed Sampling,'' J. Chem. Phys. 97, 7585 (1992). 136. W. A. Glauser, W. R. Brown, W. A. Lester, Jr., D. Bressanini, B. L. Hammond, and

M. L. Kosykowski, "Random-Walk Approach to Mapping Nodal Regions of N-Body Wave Functions: Ground-State Hartree-Fock Wave Functions for Li-C," J. Chem. Phys. 97, 9200 (1992).

137. J. W. de M. Carneiro, P. R. Seidl, J. G. R. Tostes, C. A. Taft, B. L. Hammond, M.

M. Soto, and W. A. Lester, Jr., "The Effects of Lone Pairs on Charge Distribution in the Tetracyclic Norbornyl Derivatives," Chem. Phys. Lett. 202, 278 (1993).

138. J. A. Odutola, W. A. Lester, Jr., and R. M. Grimes, "Reorientation Cross Sections in

Collisions of He(1S) + H2(B 1u ) ," J. Chem. Phys. 99, 2632 (1993).

139. Z. Sun, M. M. Soto, and W. A. Lester, Jr., "Characteristics of Electron Movement

in Variational Monte Carlo Simulations," J. Chem. Phys. 100, 1278 (1994). 140. J.G.R. Tostes, J. W. de M. Carneiro, S. K. Lie, P. R. Seidl, C. A. Taft, M. M. Soto,

W. A. Lester, Jr., and B. L. Hammond, "Hyperconjugation and Charge Distribution in Alicyclic Alcohols and Exo- and Endo-Norbornol," J. Mol. Struct. (Theochem), 306, 101 (1994).

141. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab

Initio Quantum Chemistry, World Scientific (Singapore, 1994).

31


142. Z. Sun, M. M. Soto, R. N. Barnett, and W. A. Lester, Jr., "An Approach for

Improved Variational Quantum Monte Carlo," J. Chem. Phys. 101, 394 (1994). 143. A. C. Pavão, M. M. Soto, W. A. Lester, Jr., S. K. Lie, B. L. Hammond, and C. A.

Taft, "Molecular States of CO Interaction with 3d-Metal Surfaces," Phys. Rev. B 50, 1868 (1994).

144. J.A. Odutola and W.A. Lester, Jr., "Molecular Reorientation in Cross Sections in

Collisions of He (1S) + H2( B1u ), HD( B1u

)," J. Chem. Phys. 101, 9619 (1994). 145. A.C. Pavão, B.L. Hammond, M.M. Soto, W.A. Lester, Jr., and C.A. Taft,

"Theoretical Study of the CO Interaction with the Cr (110) Surface," Surf. Sci. 323, 340 (1995).

146. R.N. Barnett, E.M. Johnson, and W.A. Lester, Jr., "Quantum Monte Carlo

Determination of the Lithium 22S22P Oscillator Strength: Higher Precision," Phys. Rev. A 51, 2049 (1995).

147. J. Glauco, R. Tostes, P.R. Seidl, M.M. Soto, J.W. de M. Carneiro, S.K. Lie, C.A.

Taft, W. Brown, and W.A. Lester, Jr., "Ab Initio Studies of Hyperconjugation Effects on Charge Distribution in Tetracyclododecane Alcohols," Chem. Phys. Letters 237, 33 (1995).

148. W.A. Lester, Jr., "Quantum Monte Carlo for Molecules: Method and Applications"

in Proceedings, Sixth Annual Conference of the National Alliance of Research Centers of Excellence, p. 6 (1994). Available from The Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, Georgia.

149. A. C. Pavão, C. A. Taft, T. C. Guimarães, and W. A. Lester, Jr., "Breaking Bonds

of Diatomic Molecules on Transition Metal Surfaces," in Recent Trends in Chemical Physics 3, 109 (1994).

150. W. R. Brown, W. A. Glauser, and W. A. Lester, Jr., "Quantum Monte Carlo for

Floppy Molecules. Vibrational States of C3," J. Chem. Phys. 103, 9721 (1995). 151. C. A. Taft, P. R. Seidl, J. G. R. Tostes, S. K. Lie, J. W. de M. Carneiro, and W. A.

Lester, Jr., "Ab Initio Study of Hyperconjugation Effects on Charge Distribution in Representative Polycyclic Alcohols," Chem. Phys. Letters 248, 158 (1996).

152. C. W. Greeff, W. A. Lester, Jr., and B. L. Hammond, "Electronic States of Al and

Al2 using Quantum Monte Carlo with an Effective Core Potential," J. Chem. Phys. 104, 1973 (1996). 153. J. G. R. Tostes, P. R. Seidl, C. A. Taft, S. K. Lie, J. W. De M. Carneiro, W. Brown,

and W. A. Lester, Jr., “Carbon-Carbon and Carbon-Hydrogen Hyperconjugation in Neutral Alcohols,” J. Mol. Struct. (Theochem) 388, 85 (1996).

32


154. C. W. Greeff and W. A. Lester, Jr., “Quantum Monte Carlo Binding Energies for

Silicon Hydrides,” J. Chem. Phys 106, 6412 (1997). 155. R. N. Barnett and W. A. Lester, Jr., “Quantum Monte Carlo and Electronic

Structure,” Computational Chemistry: Review of Current Trends, J. Leszczynski, ed. World Scientific Publishing (Singapore), p. 125 (1997).

156. W. A. Lester, Jr., Editor, Recent Advances in Quantum Monte Carlo Methods,

World Scientific (Singapore, 1997). 157. C. W. Greeff, W. A. Lester, Jr, and B. L. Hammond., “Quantum Monte Carlo with

Pseudopotentials for Electronic Structure of Atoms and Molecules” in Recent Advances in Quantum Monte Carlo Methods, W. A. Lester, Jr., Ed. World Scientific Publishing (Singapore), p. 117 (1997).

158. R. N. Barnett, Z. Sun, and W. A. Lester, Jr., “Fixed-Sample Optimization in

Quantum Monte Carlo Using a Probability Density Function,” Chem. Phys. Letters, 273, 321 (1997).

159. T. C. Guimarães, A. C. Pavão, C. A. Taft, and W. A. Lester, Jr., “Interaction

Mechanism of N2 with the Cr (110) Surface,” Phys. Rev. B 56, 7001 (1997). 160. C. W. Greeff and W. A. Lester, Jr., “A Soft Hartree-Fock Pseudopotential for

Carbon with Application to Quantum Monte Carlo,” J. Chem. Phys. 109, 1607 (1998).

161. W. A. Lester, Jr. and R. N. Barnett, “Quantum Monte Carlo Methods for Electronic

Structure,” in "The Encyclopedia of Computational Chemistry," P. v. R. Schleyer; N. L. Allinger, T. Clark; J. Gasteiger; P. A. Kollman; H. F. Schaefer, III; P. R. Schreiner (Eds.); John Wiley & Sons: Chichester, 1998, 3, 1735.

162. A. L. Almeida, J. B. L. Martins, C. A. Taft, E. Longo, and W. A. Lester, Jr., “Ab

Initio and Semiempirical Studies of the Adsorption and Dissociation of Water on Pure, Defective, and Doped MgO (001) Surfaces,” J. Chem. Phys. 109, 3671 (1998).

163. A. C. Pavao, T. C. F. Guimaraes, S. K. Lie, C. A. Taft, and W. A. Lester, Jr.,

“Modeling the Adsorption and Dissociation of CO on Transition Metal Surfaces,” J. Mol. Struct. (Theochem) 458, 99 (1999).

164. A. L. Almeida, J. B. L. Martins, C. A. Taft, E. Longo, and W. A. Lester, Jr.,

“Theoretical Study of Water Coverage on MgO Surfaces,” Int. J. Quantum Chem. 71, 153 (1999).

165. J. C. Grossman, W. A. Lester, Jr., and S. G. Louie, “Cyclopentadiene Stability: Quantum Monte Carlo, Coupled Cluster, and Density Functional Theory Determinations,” Mol. Phys. 96, 629 (1999).

33


166. C. A. Taft, T. C. Guimarães, A. C. Pavão, and W. A. Lester, Jr., “Adsorption and Dissociation of Diatomic Molecules on Transition Metal Surfaces,” Int. Rev. Phys. Chem. 18, 163 (1999). 167. T. C. Guimarães, A. C. Pavão, C. A. Taft, and W. A. Lester, Jr., “Dissociation of N2 on Chromium Alloys: A General Mechanism for Dissociation of Diatomic Molecules, Phys. Rev. B60, 11789 (1999). 168. X. Krokidis, N. W. Moriarty, W. A. Lester, Jr., and M. Frenklach, “Propargyl Radical: An Electron Localization Function Study,” Chem. Phys. Letters 314, 541 (1999). 169. J. C. Grossman, W. A. Lester, Jr., and S. G. Louie, “Quantum Monte Carlo and Density Functional Theory Characterization of 2-Cyclopentenone and 3- Cyclopentenone Formation from O(3P) + Cyclopentadiene, J. Am. Chem. Soc. 122, 705 (2000). 170. J. A. W. Harkless and W. A. Lester, Jr., “Quantum Monte Carlo for Atoms and

Molecules, “Proceedings of the Workshop on Contemporary Problems in Mathematical Physics, World Scientific Publishing (Singapore), 2000, p. 153.

171. J. A. W. Harkless and W. A. Lester, Jr., “Quantum Monte Carlo Determination of

the Atomization Energy and Heat of Formation of Propargyl Radical,” J. Chem. Phys. 113, 2680 (2000).

172. R. N. Barnett, Z. Sun, and W. A. Lester, Jr., “Improved Trial Wave Functions in Quantum Monte Carlo: Application to Acetylene and Its Dissociation Fragments,” J. Chem. Phys. 114, 2013 (2001).

173. A. C. Pavão, C. A Taft, T. C. F. Guimarães, M. B. C. Leão, J. R. Mohallem, and

W. A. Lester, Jr. “Interdisciplinary Applications of Pauling’s Metallic Orbital and Unsynchronized Resonance to Problems of Modern Physical Chemistry: Conductivity, Magnetism, Molecular Stability, Superconductivity, Catalysis, Photoconductivity and Chemical Reaction,” (feature article), J. Phys. Chem. 105, 5 (2001).

174. C. A. Taft, E. Longo, F. Sensato, J. B. L. Martins, R. Sambrano, A. L. Almeida, and

W. A. Lester, Jr. “ Interaction of Water, Gases and Other Complexes with Metal Oxide Surfaces,” Recent Res. Devel. Quantum Chem. 1, 105 (2000).

175. I. V. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester, Jr., “Soft Pseudopotentials

for Efficient Quantum Monte Carlo Calculations: From Be to Ne and Al to Ar,” J. Chem. Phys. 114, 7790 (2001).

176. I. V. Ovcharenko, W. A. Lester, Jr., C. Xiao, and F. Hagelberg, “Quantum Monte

Carlo Characterization of Small Cu-Doped Silicon Clusters: CuSi4 and CuSi6 ,“ J. Chem. Phys. 114, 9028 (2001).

34


177. C. Xiao, F. Hagelberg, I. Ovcharenko, and W. A. Lester, Jr., “Geometric Structures

and Stabilities of CuSin Clusters (n=8, 10, 12),” J. Mol. Struct. (THEOCHEM) 549, 181 (2001).

178. W. A. Lester, Jr., “Research Developments and Progress During the Nineties,” J.

Mol. Struct. (Theochem) 573, 55 (2001). 179. X. Krokidis, N. W. Moriarty, W. A. Lester, Jr., and M. Frenklach, “A Quantum

Monte Carlo Study of Energy Differences in C4H3 and C4 H5 Isomers,” Int. J. Chem. Kinetics 33, 808 (2001).

180. A. L. Almeida, J. B. L. Martins, E. Longo, N. C. Furtado, C. A. Taft, J. R.

Sambrano, and W. A. Lester, Jr., “Theoretical study of MgO(001) surfaces: pure, doped with Fe, Ca, and Al, and with and without adsorbed water,” Int. J. Quantum Chem. 84, 705 (2001),

181. C. Xiao, F. Hagelberg, and W. A. Lester, Jr., “Geometric, Energetic and Bonding

Properties of Neutral and Charged Copper-Doped Silicon Clusters,” Phys.Rev.B 66 075425-1 (2002).

182. W. A. Lester, Jr. and J. C. Grossman, “Quantum Monte Carlo for the Electronic

Structure of Combustion Systems,” in Recent Advances in Quantum Monte Carlo – Part II, eds., W. A. Lester, Jr., S. Rothstein, and S. Tanaka, World Scientific Publishing, Singapore, p. 159 (2002).

183. C. Xiao, A. Abraham, R. Quinn, F. Hagelberg, and W. A. Lester, Jr., “Comparative

study on the interaction of Scandium and Copper atoms with small silicon clusters,” J. Phys. Chem 106, 11380 (2002).

184. F. Hagelberg, C. Xiao, and W. A. Lester, Jr.,”Cage-like Si12 Clusters with

Endohedral Cu, Mo and W Metal Atom Impurities,” Phys. Rev.B 67, 35426 (2003).

185. O. El Akramine, W. A. Lester, Jr., X. Krokidis, C. A. Taft, T. C. Guimaraes, A. C. Pavao, and R. Zhu, “Quantum Monte Carlo Study of the CO Interaction with a Model Surface for Cr(110),” Mol. Phys. 101, 277 (2003).

186. J. A. W. Harkless, J. H. Rodriguez, L. Mitas, and W. A. Lester, Jr., "A Quantum

Monte Carlo and Density Functional Theory Study of Peroxynitrite Anion," J. Chem. Phys. 118, 4987 (2003).

187. O. El Akramine, A. C. Kollias, and W. A. Lester, Jr., “Quantum Monte Carlo Study

of the Singlet-Triplet Transition in Ethylene,” J. Chem. Phys. 119, 1483 (2003). 188. A. C. Kollias and W. A. Lester, Jr., “Quantum Monte Carlo and Electron

Localization Function Study of the Electronic Structure of CO2+,” J. Mol. Struct.

(Theochem) 634, 1 (2003).

35


189. A. Aspuru-Guzik and W. A. Lester, Jr., “Quantum Monte Carlo for the Solution of the Schroedinger Equation for Molecular Systems,” in Special Volume Computational Chemistry, C. Le Bris, ed., Handbook of Numerical Analysis, P. G. Ciarlet, ed., Elsevier, 2003, p. 485.

190. C. Schuetz, M. Frenklach, A. C. Kollias, and W. A. Lester Jr., “Geometry

Optimization in Quantum Monte Carlo with Solution Mapping: Application to Formaldehyde,” J. Chem. Phys. 119, 9386 (2003).

191. A. Aspuru-Guzik, M. H. Kalos, and W. A. Lester, Jr., “Fermion Monte Carlo Study

of the Beryllium Atom,”The Monte Carlo Method in the Physical Sciences, J. E. Gubernatis, Ed., American Institute of Physics, 2003, p. 371.

192. A. Aspuru-Guzik, O. El Akramine, J. C. Grossman, and W. A. Lester, Jr.,

“Quantum Monte Carlo for Electronic Excitations of Free-Base Porphyrin,” J. Chem. Phys. 120, 3049 (2004).

193. G. Hill, G. Forde, N. Hill, W. A. Lester, Jr., W. A. Sokalski, and J. Leszczynski,

“Interaction Energies in Stacked DNA Bases? How Important are Electrostatics?” Chem. Phys. Lett. 381, 729 (2003).

194. A. C. Kollias, O. Couronne, and W. A. Lester, Jr., “Quantum Monte Carlo Study of

the Reaction: Cl + CH3OH CH2OH + HCl,” J. Chem. Phys. 121, 1357 (2004). 195. A. Aspuru-Guzik and W. A. Lester, Jr., “Quantum Monte Carlo: Theory and

Application to Molecular Systems,” Proceedings of the International Conference on Computational and Mathematical Methods in Science and Engineering, CMMSE-2004, Uppsala, June 4-8, 2004, p. 100.

196. A. Aspuru-Guzik, R. Salomon-Ferrer, and W. A. Lester, Jr., "Studying Biological

Molecules with Quantum Monte Carlo: Improved scaling", Abstract, 228th ACS National Meeting, Philadelphia, PA., August 2004.

197. W. A. Lester, Jr., Commentary on “Quantum Monte Carlo Studies on Be and LiH,”

in Molecular Quantum Mechanics, Selected papers of N. C. Handy, D. C. Clary, S. M. Colwell, and H. F. Schaefer III, eds, 2004, p. 145.

198. A. Aspuru-Guzik, R. Salomon-Ferrer, B. Austin, and W. A. Lester, Jr., “A Sparse

Algorithm for the Evaluation of the Local Energy in Quantum Monte Carlo,” J. Comput. Chem. 26, 708 (2005).

199. A. Aspuru-Guzik, R. Salomon-Ferrer, B. Austin, R. Perusquia-Flores, M. A.

Griffin, R. A. Oliva, D. Skinner, D. Domin, and W. A. Lester, Jr., “Zori 1.0: A Parallel Quantum Monte Carlo Electronic Package,” J. Comput. Chem. 26, 856 (2005).

36


200. A. Aspuru-Guzik, A. C. Kollias, R. Salomon-Ferrer, and W. A. Lester, Jr. “Quantum Monte Carlo: Theory and Applications to Atomic, Molecular and Nano Systems,” in the Handbook of Theoretical and Computational Nanotechnology, eds. M. Rieth and W. Schommers, American Scientific Publishers (2005).

201. A. C. Kollias, D. Domin, G. Hill, M. Frenklach, D. M. Golden, and W. A. Lester,

Jr., “Quantum Monte Carlo Study of Heats of Formation and Bond Dissociation Energies of Small Hydrocarbons,” Int. J. Chem. Kinetics 37, 583 (2005).

202. W. A. Lester, Jr., FOREWORD to Beyond Small Numbers: Voices of African

American PhD Chemists by Willie Pearson, Jr., Volume 4 of the series, Diversity in Higher Education, Elsevier, 2005, p. xvii.

203. A. Aspuru-Guzik and W. A. Lester, Jr., “Quantum Monte Carlo: Theory and

Application to Molecular Systems,” Adv. Quant. Chem. 49, 209 (2005). 204. R. Whitesides, A.C. Kollias, D. Domin, W.A. Lester, Jr., and M. Frenklach,

“Graphene Layer Growth: Collision of Migrating 5-Member Rings,” Fall Meeting of the Western States Section of the Combustion Institute, Stanford, CA, October 17-18, 2005, paper 05F-62.

205. A. C. Kollias, D. Domin, G. Hill, M. Frenklach, and W. A. Lester, Jr., ““Quantum

Monte Carlo Study of Small Hydrocarbon Atomization Energies,” Mol. Phys. 104, 467 (2006). Article written in honor of Nicholas Handy.

206. R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach,

“Graphene Layer Growth: Collision of Migrating Five-Membered Rings,” Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 51, 174 (2006).

207. W. A. Lester, Jr. and R. Salomon-Ferrer, “Some Developments in Quantum Monte

Carlo for Electronic Structure: Methods and Application to a Bio System,” THEOCHEM 771, 51 (2006).

208. P. T. A. Galek, N. C. Handy, and W. A. Lester, Jr. “Quantum Monte Carlo Studies

on Small Molecules,” Mol. Phys. 104, 3069 (2006). 209. R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach,

“Graphene Layer Growth: Collision of Migrating Five-Member Rings, Proc. Combust. Inst. 31, 539 (2007).

210. B. Austin, A. Aspuru-Guzik, R. Salomon-Ferrer, and W. A. Lester, Jr., “Linear –

Scaling Evaluation of the Local Energy in Quantum Monte Carlo,” in Proceedings of the Pacifichem Symposium on Advances in Quantum Monte Carlo, J. B. Anderson and S. M. Rothstein, eds., ACS Symposium Series 953, 55 (2007).

211. R. Prasad, N. Umezawa, D. Domin, R. Salomon-Ferrer, and W. A. Lester, Jr.,

“Quantum Monte Carlo Study of First-Row Atoms using Transcorrelated Variational Monte Carlo Trial Functions,” J. Chem. Phys. 126, 164109 (2007).

37


212. C. Amador-Bedolla, R. Salomon-Ferrer, J. A. Vazqez-Martinez, and W. A. Lester,

,Jr., “Reagents for Electrophilic Amination: A Quantum Monte Carlo Study,” J. Chem. Phys. 126, 204308 (2007).

213. A. Aspuru-Guzik, B. Austin, D. Domin, P. T. A. Galek, N. Handy, R. Prasad, R.

Salomon-Ferrer, N. Umezawa, and W. A. Lester, Jr., “Recent Developments in Quantum Monte Carlo: Methods and Applications,” in Computation in Modern Science and Engineering, 2, Part A, T. E. Simos and G. Maroulis, eds., AIP Conference Proceedings, 963 (2007), p. 210.

214. R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach,

“Graphene Layer Growth: Five-Six-Ring Flip Reaction,” Proceedings of the 5th U.S. National Combustion Meeting, San Diego, CA, March 25-28, 2007, Paper No. D31.

215. D. Domin, W. A. Lester, Jr., R. Whitesides, and M. Frenklach, “Isomer Energy

Differences for the C4H3 and C4H5 Isomers Using Diffusion Monte Carlo,” J. Phys. Chem. A, 112, 2065 (2008).

216. M. T, Nguyen, M. H. Matus, W. A. Lester, Jr., and D. A. Dixon, “Heats of

Formation of Triplet Ethylene and Ethylidene,” J. Phys. Chem., A, 112, 2082 (2008).

217. R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach,

“Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction,” J. Phys. Chem., A, 112, 2125 (2008).

218. W. A. Lester, Jr. and D. Domin, “Some Recent Developments of Quantum Monte

Carlo to Molecular Systems,” in Nuclei and Mesoscopic Physics, P. Danielowicz, P. Piecuch, and V. Zelevinsky, eds., AIP Conference Proceedings 995, (2008), p. 72.

219. R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach,

“Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction,” J. Phys. Chem. A, 112, 2125 (2008).

220. D. Domin, B. Braida, and W. A. Lester, Jr., “The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene,” J. Phys. Chem. A, 112, 8964 (2008).

221. R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach, “Embedded-Ring Migration on Graphene Zigzag Edge,” Proc. Int. Symp. Combustion, 32, 577 (2009).

222. R. Olivares-Amaya, R. Salomón-Ferrer, W. A. Lester Jr., and C. Amador-Bedolla,

"Creation of a GUI for Zori, a Quantum Monte Carlo program, using Rappture," Computing in Science and Engineering, January/February 2009, 11, No.1, p. 41.

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223. W. A. Lester, Jr., L. Mitas, and B. L. Hammond, “Quantum Monte Carlo for Atoms, Molecules, and Solids”, Chem. Phys. Letters, Frontier Article, 478, 1 (2009).

224. D. Y. Zubarev, N. Robertson, D. Domin, J. McClean, J. Wang, W.A. Lester, Jr., R.

Whitesides, X. You, and M. Frenklach, ”Polyaromatic Hydrocarbon Oxyradical Stability,” J. At. Mol. Sci. 1, 48 (2012).

225. D.Y.Zubarev,D.Domin, andW.A.Lester, Jr., “QuantitativeCharacteristicsof

QualitativeLocalizedBondingPatterns,”J.Phys.Chem.A114,3074(2010). 226. D. Y. Zubarev, N. Robertson, D. Domin, J. McClean, J. Wang, W.A. Lester, Jr., R.

Whitesides, X. You, and M. Frenklach, “Local Electronic Structure and Stability of Pentacene Oxyradicals,” J. Phys. Chem. C 114, 5429 (2010).

227.W.A.Lester,Jr.,“QuantumMonteCarloforElectronicStructure,”inPractical

AspectsofComputationalChemistry,J.LeszczynskiandM.K.Shukla,Eds.,Springer,p.315(2010).

228.D.Yu.Zubarev,N.Robertson,D.Domin,J.McClean,J.H.Wang,W.A.Lester,Jr.,

R. Whitesides, X. You, M. Frenklach, “Polyaromatic Hydrocarbon OxyradicalStability,”J.At.Mol.Sci.1,48(2010).

229.J.Wang,D.Domin,B.Austin,D.Zubarev,J.McClean,M.Frenklach,T.Cui,andW.

A.Lester, Jr., “ADiffusionMonteCarloStudyof theO‐HBondDissociationofPhenol,”J.Phys.Chem.A114,9832(2010).

230. M. R. Philpott, S. Vukovic, Y. Kawazoe, and W. A. Lester, Jr., “Edge Versus

Interior in theChemicalBonding andMagnetismof ZigzagEdgedTriangularGrapheneMolecules,”J.Chem.Phys.133,044708(2010).

231. J.Wang,D.Yu.Zubarev,M.R.Philpott, S.Vukovic,W.A. Lester, Jr.,T.Cui,Y.Kawazoe,“OnsetofDiradicalCharacterinSmallNanosizedGraphenePatches,”Phys.Chem.Chem.Phys.12,9839(2010).

232. L. Castiglioni, S. Vukovic, P. E. Crider, W. A. Lester, Jr., and D. M. Neumark,

“IntramolecularCompetition in thePhotodissociationofC3D3Radicalsat248and193nm,”Phys.Chem.Chem.Phys.12,10714(2010).

233. X. You, R. Whitesides, D.Zubarev, W. A. Lester, Jr., and M. Frenklach, “Bay‐

capping Reactions: Kinetics and Influence on Graphene‐Edge Growth,” Proc.Combust.Inst.33,685(2011).

234. D.Yu.Zubarev,X.You,J.McClean,W.A.Lester,Jr.,andM.Frenklach,“Patternsoflocalaromaticityingrapheneoxyradicals,”J.Mater.Chem.21,3404(2011).

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235. X. You, D. Yu. Zubarev, W. A. Lester, Jr., and M.Frenklach, “Thermaldecompositionofpentaceneoxyradicals,”J.Phys.Chem.A115,14184(2011).

236. D. Yu. Zubarev, X. You, M.Frenklach, and W. A. Lester, Jr., “Delocalization

effectsinpristineandoxidizedgraphenesubstrates,”inAdvancesintheTheoryof Quantum Systems in Chemistry and Physics (P. E. Hoggan, E.J.Brändas, J.Maruani, P. Piecuch, and G. Delgado‐Barrio, Eds.), Progress in TheoreticalChemistryandPhysics,Vol.22,Springer,Dordrecht,2012,Chapter29,p.553.

237. D.Yu.Zubarev,B.M.Austin,andW.A.Lester,Jr.,“PracticalAspectsofQuantumMonteCarlo for theElectronicStructureofMolecules,” inPracticalAspectsofComputational Chemistry:Methods, Concepts and Applications, J. LeszczynskiandM.K.Shukla,Eds.,Springer,2012,p.255.

238. B.M.Austin,D.Yu.Zubarev,andW.A.Lester, Jr., “QuantumMonteCarloand

RelatedApproaches,”Chem.Rev.112,263(2012).239. E. LeDell, Prabhat, D. Yu. Zubarev, B. M. Austin, and W. A. Lester, Jr.,

“ClassificationofNodalPocketsinMany‐ElectronWaveFunctionsviaMachineLearning,”J.Math.Chem.50,2043(2012).

240. D.Yu.Zubarev,M.Frenklach,andW.A.Lester, Jr., “FromAromaticity toSelf‐

Organized Criticality in Graphene,” Phys. Chem. Chem. Phys., 14, 12075(2012).

241. D.Yu.Zubarev,andW.A.Lester,Jr.,“BeyondaSingleSolvatedElectron:Hybrid

QuantumMonte Carlo andMolecularMechanics Approach,” ACS SymposiumSeries,AdvancesinQuantumMonteCarlo,(2012),p.201.

242.D.Yu.Zubarev,B.M.Austin,andW.A.Lester,Jr.,“QuantumMonteCarloforthe

X‐RayAbsorptionSpectrumofPyrroleattheNitrogenK‐Edge,”J.ChemPhys.136,144301(2012).

243. D. E. Edwards, X. You, D. Yu. Zubarev, W.A.Lester,Jr., and M. Frenklach,

“Thermal decomposition of graphene armchair oxyradical,” Proc. Comb. Inst.34,1759(2012).

244.

Books and Edited Volumes

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Proceedings of the Conference on Potential Energy Surfaces in Chemistry, ed. W. A. Lester, Jr., 1971. Available as RA-18 from the Research Library, IBM Research Laboratory, San Jose, California. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific (Singapore), 1994. Recent Advances in Quantum Monte Carlo Methods, ed., W. A. Lester, Jr., World Scientific Publishing (Singapore), 1997. Proceedings of the First International Workshop on Contemporary Problems in Mathematical Physics, eds. J. Govaerts, M. N. Hounkonnou, and W. A. Lester, Jr., World Scientific Publishing (Singapore), 2000. Recent Advances in Quantum Monte Carlo – Part II, eds. S. Rothstein, W. A. Lester, Jr., and S. Tanaka, World Scientific Publishing (Singapore), 2002. Advances in Quantum Monte Carlo, eds. S. Tanaka, S. Rothstein, and W. A. Lester, Jr., ACS Symposium Series, 2012.

william a. lester, jr. residence business address 4433

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