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6Th Congress of the International Society for Theoretical Chemical Physics Book of Abstracts and Program

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6Th Congress of the International Society for Theoretical Chemical Physics Book of Abstracts and Program 6th Congress of the International Society for Theoretical Chemical Physics Book of Abstracts and Program July 19−24, 2008 University of British Columbia Vancouver, Canada Chair: Yan Alexander Wang (Canada) Co-chairs: Erkki Brändas (President of ISTCP, Sweden) Jean Maruani (France) Table of Contents Welcome Message i List of Sponsors ii Committee iii Program 1 Timetable 2 Congress Lectures 3 Symposium Schedule 4 SMS 4 SMD 6 CCT 8 ERD 9 SIN 12 FCS 14 SSS 16 CCU 17 ATS 19 BMS 21 CMS 23 DFT 24 OFD 26 SQT 27 QMC 29 Poster Schedule 31 Poster Session I 31 Poster Session II 32 Poster Session III 33 Abstracts 34 List of Participants 209 Additional Information 222 CRC Press Award for Excellence in Chemical Physics Taylor & Francis Group/CRC Press has generously sponsored a book award, the CRC Press Award for Excellence in Chemical Physics, for poster presentations given by postdoctoral fellows and students at ISTCP-VI. Each awardee will receive one copy of the latest 88th edition of the “CRC Handbook of Chemistry and Physics.” During the Congress Banquet on July 23, three recipients of this book award will be announced. i Welcome It is our great pleasure to welcome you to the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) at the University of British Columbia, Vancouver, Canada. The International Society for Theoretical Chemical Physics (ISTCP) was founded in 1991 by Professor János Ladik, at the University of Erlangen, Germany, together with other prominent scientists. Its aim is to promote all theoretical developments on problems at the frontier between physics and chemistry. The Society involves a Board of Directors gathering fifty of the finest scientists in the fields of Theoretical Chemistry and Physics (including four Nobel Laureates and two Wolf Prize winners), and a Board of national representatives for about thirty countries. The current President (as of July 2007) is Professor Erkki J. Brändas, from Uppsala University, Sweden, an Editor-in-Chief of the International Journal of Quantum Chemistry. Held every three years, ISTCP Congresses continue the tradition of showcasing the achievements and advances in all areas of theoretical chemical physics, with special emphasis on the interaction between experimental and theoretical physical chemistry, chemical physics, and materials and life sciences. It is the first time that an ISTCP Congress is held in Canada. Below is the full list of all ISTCP Congresses: • ISTCP-I, 1993, Girona, Spain; • ISTCP-II, 1996, New Orleans, USA; • ISTCP-III, 1999, Mexico City, Mexico; • ISTCP-IV, 2002, Paris, France; • ISTCP-V, 2005, New Orleans, USA; • ISTCP-VI, 2008, Vancouver, Canada. The scope of ISTCP-VI covers a broad range of topics that include Biophysical/Medical Simulations, Statistical Mechanics, Quantum Chemistry, Density-Functional Theory, Coupled Clusters, Quantum Monte Carlo, Quantum/Classical Dynamics, Surface Sciences, Nanosystems, Coherent Control, Ultra- cold Chemistry, AttoScience, and Novel Materials. We have almost 290 world-renowned researchers from academia and industry as our honored speakers. To our amazement, we have nearly 440 registered participants from 47 countries and more than 80 poster presentations, which make this conference the biggest ISTCP Congress ever. This of course is largely due to the hard work of all symposium organizers (whose names are shown in page iii). Without their input (especially webpage management by Dr. Enrico Purisima at NRC-BRI), ISTCP-VI will not be as successful as it is now. Locally, many members of UBC Chemistry Department, especially Professor Mark Thachuk and Mr. Steven Hepperle, have offered their valuable assistance in organizing ISTCP-VI. We are particularly grateful to Ms. Sara Dick who has worked on all aspects of the local arrangements on the campus through the office of Conferences and Accommodation at UBC. Also, Ms. Bev Evans deserves our deepest appreciation for her highly efficient handling of the monetary affairs of ISTCP-VI: Bev has deposited all the registration cheques and wire transfers! We also thank the sponsors who have provided generous financial and material support or spiritual encouragement for this Congress. Without a doubt, the contributions of our sponsors have enabled us to maintain the high-quality standard for ISTCP-VI. Finally, we hope that you will enjoy your stay at UBC and Vancouver during ISTCP-VI from July 19 to 24, 2008. May the scientific aroma and inspiration be with you! The ISTCP-VI Executive Committee Yan Alexander Wang (Chair, UBC, Canada) Erkki J. Brändas (Co-chair, President of ISTCP, Sweden) Jean Maruani (Co-chair, France) ii List of Sponsors University of British Columbia & Chemistry Department - UBC http://www.ubc.ca http://www.chem.ubc.ca The Amsterdam Density Functional (ADF) Package http://www.scm.com Taylor & Francis Group/CRC Press http://www.crcpress.com National Research Council of Canada Biotechnology Research Institute http://www.irb-bri.cnrc-nrc.gc.ca International Society for Theoretical Chemical Physics (ISTCP) http://www.chem.ubc.ca/istcp6/ISTCPstory.htm iii ISTCP-VI Committee Honorary Chairs Founder of ISTCP Alexander Dalgarno (USA) János Ladik (Germany) Ernest R. Davidson (USA) William A. Goddard III (USA) President of ISTCP Joshua Jortner (Israel) Erkki J. Brändas (Sweden) Walter Kohn (USA) János Ladik (Germany) Chair Roland Lefebvre (France) Yan Alexander Wang (UBC, Canada) Ingvar Lindgren (Sweden) Rudolph A. Marcus (USA) Co-Chairs Josef Paldus (Canada) Erkki J. Brändas (Sweden) Robert G. Parr (USA) Jean Maruani (France) Ahmed H. Zewail (USA) Scientific Committee Rodney J. Bartlett (USA) Keiji Morokuma (USA) Axel D. Becke (Canada) Debashis Mukherjee (India) Russell J. Boyd (Canada) Hiroshi Nakatsuji (Japan) Paul Brumer (Canada) Marco A. C. Nascimento (Brazil) Ramon Carbó-Dorca (Spain) Grenfell N. Patey (Canada) Miguel Castro (Mexico) John P. Perdew (USA) Lorenz Cederbaum (Germany) Piotr Piecuch (USA) Anne M. Chaka (USA) Boris N. Plakhutin (Russia) Gerardo Delgado-Barrio (Spain) Peter Politzer (USA) Wolfgang Domcke (Germany) Enrico O. Purisima (Canada) Charlotte Froese Fischer (USA) Martin Quack (Switzerland) Jiali Gao (USA) Kresimir Rupnik (USA) Peter M. W. Gill (Australia) Dennis R. Salahub (Canada) Sharon Hammes-Schiffer (USA) Gustavo E. Scuseria (USA) Martin Head-Gordon (USA) Moshe Shapiro (Canada) Kimihiko Hirao (Japan) Péter Surján (Hungary) Philip E. Hoggan (France) Alia Tadjer (Bulgaria) Sumio Iijima (Japan) Ajit J. Thakkar (Canada) Misha Ivanov (Canada) Peter Tieleman (Canada) Bogumil Jeziorski (Poland) Donald G. Truhlar (USA) Raymond Kapral (Canada) Don F. Weaver (Canada) Hans Jürgen Kreuzer (Canada) Tomasz A. Wesolowski (Switzerland) Raphael D. Levine (Israel) Weitao Yang (USA) Wenjian Liu (China) Xueming Yang (China) Paul A. Madden (UK) John Z. H. Zhang (USA) Sean P. McGlynn (USA) Tom Ziegler (Canada) William H. Miller (USA) Josef Zwanziger (Canada) Organizing Committee Dan Bizzotto (UBC, Canada) Piotr Piecuch (Michigan State, USA) Keng Chang Chou (UBC, Canada) Enrico O. Purisima (NRC-BRI, Canada) Aurora E. Clark (Washington State, USA) Pierre-Nicholas Roy (Alberta, Canada) Michael Eikerling (NRC-IFCI & SFU, Canada) Jeremy Schofield (Toronto, Canada) Matthias Ernzerhof (Montréal, Canada) Viktor N. Staroverov (Western Ontario, Canada) Philip E. Hoggan (Clermont-Ferrand, France) Mark Thachuk (UBC, Canada) Misha Ivanov (NRC-SIMS, Canada) Peter Tieleman (Calgary, Canada) Roman Krems (UBC, Canada) Tomasz A. Wesolowski (Geneva, Switzerland) Kourosh Malek (NRC-IFCI, Canada) Tom K. Woo (Ottawa, Canada) Sergei Noskov (Calgary, Canada) Josef Zwanziger (Dalhousie, Canada) Page 1 of 222 ISTCP-VI Program Location Dates ISTCP-VI Symposium Organizer(s) Code July 19-21 Symposium on Statistical Mechanics Pierre-Nicholas Roy (Alberta, Canada) SMS Jeremy Schofield (Toronto, Canada) LSC 1 July 22-23 Symposium on Molecular Dynamics Mark Thachuk (UBC, Canada) SMD Tom K. Woo (Ottawa, Canada) July 19-20 Symposium on Coupled-Cluster Theory Piotr Piecuch (Michigan State, USA) CCT LSC 2 July 20-24 Symposium in Honor of Professor Ernest R. Davidson Aurora E. Clark (Washington State, USA) ERD Viktor N. Staroverov (Western Ontario, Canada) July 21-22 Symposium on Surfaces, Interfaces, and Nanosystems Dan Bizzotto (UBC, Canada) SIN LSC 1510 Keng Chang Chou (UBC, Canada) DMP 110 July 22-24 Symposium on Theory and Modeling of Materials and Michael Eikerling (NRC-IFCI & SFU, Canada) FCS DMP 301 Processes in Fuel Cells Kourosh Malek (NRC-IFCI, Canada) July 19 Symposium on Spectroscopy Edward R. Grant (UBC, Canada) SSS Yan Alexander Wang (UBC, Canada) FSC 1001 July 20-21 Symposium on Coherent Control and Ultracold Chemistry Roman Krems (UBC, Canada) CCU July 22-23 Symposium on AttoScience Misha Ivanov (NRC-SIMS, Canada) ATS July 19-22 Symposium on BioMedical Sciences Sergei Noskov (Calgary, Canada) BMS Enrico O. Purisima (NRC-BRI, Canada) FSC 1221 Peter Tieleman (Calgary, Canada) July 22-23 Symposium on Computational Materials Science Josef Zwanziger (Dalhousie, Canada) CMS July 20-22 Symposium on Density Functional Theory and Its Applications Matthias Ernzerhof (Montréal, Canada) DFT DMP 310 July 23-24 Symposium on Orbital-Free Density Functional Theory Tomasz A. Wesolowski (Geneva, Switzerland) OFD Yan Alexander Wang (UBC, Canada) July 19-20 Symposium on Quantum Theory Erkki J. Brändas (Uppsala, Sweden) SQT Jean Maruani (CNRS, France) FSC 1003 Yan Alexander Wang (UBC, Canada) July 22-23 Symposium on Quantum Monte Carlo: from Chaos to Chemistry Philip E. Hoggan (Clermont-Ferrand, France) QMC • Three poster sessions (with daily lunch) will be given in the atrium of the Life Sciences Center (LSC) on July 19-20, 21-22, and 23-24. Size of a poster is (46 in × 46 in) or (1.2 m × 1.2 m). • Symposium lectures will be given in LSC, the Hugh Dempster Pavilion (DMP), and the Forest Sciences Center (FSC). • Congress lectures will be given only in LSC 2. • Campus-wide wireless internet access can be acquired at the front desk of your hotel at about $10 for the entire Congress. • Daily deluxe breakfast will be provided in the Isabel MacInnes Room at the Lobby of the Gage Towers, at 6-9 am.
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