Special Issue: Seventh congress of the international society for theoretical chemical physics


  • Hiromi Nakai,

  • Kazunari Yoshizawa,

  • Koji Ando,

  • Takahito Nakajima,

  • Erkki J. Brändas

This volume collects 58 selected papers from the scientific contributions presented at the Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII), organized by the team led by Professor Hiromi Nakai in Waseda, Tokyo, Japan, from September 2 to 8, 2011. The participants, 431 scientists from 32 countries/regions, presented novel concepts and methodologies in the fields of theoretical chemistry and physics, their application to physical/chemical phenomena, and discussed not only the insights obtained by the presentations but also the new frontiers and future perspectives in the fields.

ISTCP was founded in 1990 by Professor János Ladik at the University of Erlangen, Germany. ISTCP aims to promote theoretical developments on problems at the frontier between physics and chemistry. In addition, the goal is to provide opportunities for younger researchers to interact with the leaders of the field at regularly organized international congresses. The society involves an honorary board, a board of directors gathering together about 60 scientists (including five Nobel laureates and two Wolf Prize laureates) in the fields of theoretical chemistry and physics, and a board of national representatives covering about 30 countries/regions. The current president, since July 2000, is Professor Erkki J. Brändas, from Uppsala University, Sweden.

Since the first venue in 1993, ISTCP congresses have been held every third year, with the following schedule and local organizers:

  • ISTCP-I: Professor Ramon Carbo-Dorca, Girona (Spain), June 28–July 3, 1993

  • ISTCP-II: Professor Sean P. McGlynn, New Orleans (LA, USA), April 9–13, 1996

  • ISTCP-III: Professor Miguel Castro, Mexico City (DF, Mexico), November 8–13, 1999

  • ISTCP-IV: Professor Jean Maruani, Marly-le-Roi (Paris, France), July 9–16, 2002

  • ISTCP-V: Professor Peter Politzer, New Orleans (LA, USA), July 20–26, 2005

  • ISTCP-VI: Professor Yan Alexander Wang, Vancouver (British Columbia, Canada), July 19–24, 2008.

The proceedings of these congresses were published regularly in special issues of the International Journal of Quantum Chemistry (IJQC) and partly (2002, 2008) copublished in special volumes of Progress in Theoretical Chemistry and Physics.

ISTCP-VII took place on the main campus of Waseda University, Tokyo, Japan, which is about 3 km northwest of the Imperial Palace. The venue comprised the historical Okuma Auditorium, designated as a nationally important cultural property, and the modern campus building #14. This was the first time that the ISTCP congress was held not only in Japan but also in Asia. Professor Yuan T. Lee, the first Taiwanese Nobel Prize laureate, delivered a congress lecture entitled “Interplay Between Experiment and Theory.” The congress also included 13 plenary lectures, 97 invited lectures, 88 contributed talks, and 155 poster presentations. Accompanying persons also attended several social events such as Kimono Dressing, Japanese Tea Seminar, and Yakatabune (Japanese traditional boat) Dinner Cruise, and enjoyed the Japanese culture.

We are pleased to acknowledge the cosponsorship to ISTCP-VII by the Global Center-Of-Excellence “Practical Chemical Wisdom” at Waseda University, as well as sponsoring societies of the Chemical Society of Japan, the Pharmaceutical Society of Japan, The Japan Society of Applied Physics, Japan Society for Molecular Science, and Society of Computer Chemistry, Japan. We greatly appreciate the financial support by the Federation of Pharmaceutical Manufacturers' Associations of Japan, Commemorative Organization for the Japan World Exposition ′70, Japan Science and Technology Agency, the Uehara Memorial Foundation, Epson International Scholarship Foundation, HPC Systems, Fujitsu, American Chemical Society, Terumo Life Science Foundation, CONFLEX Corporation, Hitachi, Dell Japan, HPC Technologies, and Taylor & Francis. Parts of the support were used to fund the scholarship for young researchers and poster award. The scholarships were provided to 41 young scientists including PhD students to cover parts of their traveling/accommodation/registration expenses. By the impartial panel of judges, 10 poster award winners were chosen. The generous contributions from our sponsors have enabled us to maintain the high-quality standard of the congress.

We are grateful to organizers for all of their work: namely, Honorary Chair Professor János Ladik, Coordinating Chair Professor Jean Maruani, Advisory Board Members Professors Kimihiko Hirao, Keiji Morokuma, Hiroshi Nakatsuji, and Kizashi Yamaguchi, the International Scientific Committee, the Local Organizing Committee, and the Secretariat Office. We also thank the Nippon Travel Agency for its management of various background works. Without their contributions, ISTCP-VII could not have been as successful as it was.

In particular, the congress was held half a year after a terrible disaster, the Great East Japan Earthquake of March 11, 2011. Just after the disaster, the organizers seriously considered whether the congress should be cancelled or postponed. However, never-ending support from all over the world has greatly contributed to the success of adapting the original schedule.

The field of chemical and physical processes using fundamental principles and the laws of nature, that is, the main theme of ISTCP-VII, has attracted considerable attention over recent years owing both to contemporary developments in theoretical methodologies as well as advances in computer technologies, such as massive parallel computers. Theoretical chemical physics is an important branch of physics and an imperative source to carry out scientific research. The congress has covered not only theoretical methodologies in quantum chemistry, molecular dynamics, and statistical mechanics but also the applications of theoretical chemical physics to material science, biochemistry, and biophysics. More specific topics treated in ISTCP-VII included:

  • 1.Concepts and Fundamental Methods in Quantum Chemistry
  • 2.Frontiers in Wave Function Theory
  • 3.Frontiers in Density Functional Theory
  • 4.Computational Quantum Chemistry
  • 5.Concepts and Fundamental Methods in Molecular Simulations
  • 6.Frontiers in Molecular Simulations
  • 7.Computations of Molecular Structures, Properties, and Spectroscopies
  • 8.Computations of Chemical Reactions and Dynamics
  • 9.Computations of Structures, Properties, and Functions of Complex Systems
  • 10.Computational Biochemistry and Biophysics
  • 11.Computational Meso- and Nano-Science

ISTCP-VII provided important occasions for scientific discussion and exchange of ideas as well as collaborations among concepts, methodologies, and applications.

Reflecting the high quality of presentation at the congress, many excellent papers have been collected in this special issue. The papers include review articles and original articles by plenary and invited lecturers and contributions by participants that gave oral or poster presentations. The titles of the published papers span a wide variety of topics, from arrows of time and fundamental symmetry violations to applied geminal convergence; from conical intersections and unitary perturbation theory to path integrals and Monte Carlo methods; from hydrogen transport and cold atoms to anticancer agents in DNA duplexes and electrostatic effects in protein environments.

Finally, the editors are proud to present the present comprehensive and far-reaching IJQC publication of the excellent lectures, talks, and posters that were given at ISTCP-VII. We hope that this volume will be read and appreciated by all researchers with a great interest in methods and mechanisms related to fundamental scientific problems and be also recognized as a vital sign toward recovery from the Great East Japan Earthquake of March 11, 2011.