MANA Computational Physical Chemistry (CPC) Team

Recent publications

• "All-electron calculation of nonadiabatic couplings from time-dependent density functional theory: Probing within the Hartree-Fock exact exchange"
  C. Hu, O. Sugino, Y. Tateyama, Journal of Chemical Physics,131, 114101//1-8 (2009)
• "Preparation and Optical Properties of Fullerene/Ferrocene Hybrid Hexagonal Nanosheets and Large-Scale Production of Fullerene Hexagonal Nanosheets"
  T. Wakahara, M. Sathish, K. Miyazawa, C. Hu, Y. Tateyama, Y. Nemoto, T. Sasaki, O. Ito, Journal of the American Chemical Society 131, 9940-9944 (2009).
• "Excited state carbene formation from UV irradiated diazomethane"
  Hosik Lee, Yoshiyuki Miyamoto, Yoshitaka Tateyama, J. Org. Chem. 74, 562-567 (2009).
• "Calculation of atomic excitation energies by time-dependent density functional theory within modified linear response"
  Chunping Hu, and Osamu Sugino, Yoshitaka Tateyama, J. Phys.: Condens. Matter. 21, 064229 (2009).
• "Nonadiabatic couplings from time-dependent density functional theory. II Successes and challenges of the pseudopotential approximation"
  Chunping Hu, Hirotoshi Hirai, and Osamu Sugino, J. Chem. Phys. 128, 154111 (2008).
• "Free energy calculation of water addition coupled to reduction of aqueous RuO4-",
  Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, and Michiel Sprik, J. Chem. Phys. 126, 204506 (2007).

Events

• YT visited Prof. Michiel Sprik, Department of Chemistry, University of Cambridge as a visit to his mentor in MANA. YT had discussion with Prof. Michiel Sprik, Dr. Jun Cheng, Dr. Marialore Sulpizi, and Dr. Harald Oberhofer for ab initio calculaitons of electrochemical reactions. YT also met many old friends. (Feb 10).
  [Photos : with Prof. Michiel Sprik (Chemistry, Cambridge), and with Dr. Alston J. Misquitta (Cavendish, Cambridge)]
• YT visited Dr. David Bowler in the London Centre for Nanotechnology (LCN), University College London (UCL) to proceed our collaboration, and had a lot of discussion with Conn, Umberto as well as Dave. YT also had discussions with Prof. Angelos Michaelides, Prof. Alex Shuluger, Dr. Peter V. Sushko, Dr. Keith Mckenna, Prof. Mike Gillan, and Dr. Jochen Blumberger. (Feb 10).
  [Photo : with Dr. David R. Bowler (UCL) and Prof. Michael J. Gillan (UCL)]
• The first workshop of Innovative Center of Nanomaterials Science for Environment and Energy (ICNSEE) to which the members in the MANA-CPC team are belonging was held in NIMS (Feb 10)
• Zdenek Futera from Charles University of Prague joined the MANA-CPC team as a phD student of NIMS international graduate school program. (Feb 10)
• Prof. Michael L. Klein (Temple Univ.) visited NIMS and gave a talk in the CMS seminar series that YT is coordinating. (Jan 10).
  [Photo : with Prof. Michael L. Klein (Temple Univ.) and Prof. Sukekatsu Ushioda (NIMS president), Dr. Takahisa Ohno (NIMS) and Dr. Chikashi Nishimura (NIMS)]
• Our team photo on 18 December 2009. (Dec 09)
  [Photo : with Prof. M. Aono (MANA director of general), Mr. Umberto Terranova, Mr. Conn O'Rourke and Ms. S. Ichino (team secretary)]
• YT visited Prof. Hirofumi Sato group in Kyoto University to have discussion how to deal with solution and calculate free energy. (Dec 09)
  [Photo : with Prof. Hirofumi Sato (Kyoto Univ.) and Kido-san, Iida-san, Hayaki-san (Sato Gr., Kyoto Univ.) and Umberto, Conn (NIMS-MANA/UCL)]
• Umberto Terranova and Conn O'Rourke from David Bowler group in UCL (& the MANA UK-satelite) temporaly joined the MANA-CPC team as internship students. (Nov-Dec 09).
• YT gave an invited talk in a domestic workshop on computatitional approach to fuel cell, held in the University of Tokyo. (Nov 09)
• YT attended the UCSB-KITP conference 'From Basic Concepts to Real Materials', and gave a poster (Nov 09)
• CH attended the 12th Asian workshop and gave a poster. (Oct 09).
• YT attended the UCSB-KITP program 'Excitations in Condensed Matter: From Basic Concepts to Real Materials' and had lots of discussion with many participants. (Oct-Nov 09).
• CH and YT gave posters in the JPS Fall meeting held in Kumamoto Univ. (Sep 09)
• YT gave a talk and MS gave a poster in the annual meeting of Japan Society for Molecular Science held in Nagoya (September 09).
• CH attended the ChinaNano and gave a poster. (Aug 09).
• CH attended the TDDFT Gordon Research Conference and gave a poster. (July 09).
• YT gave a poster in the Japan-France Workshop on Nanomaterials held in NIMS. (June 09)
  [Photo : with Prof. Kiyoyuki Terakura (JAIST) and Prof. Yoshitada Morikawa (Osaka Univ.)]
• YT joined the Cluster for Environmental Remediation in NIMS. (June 09).
• YT stayed at Prof. Nicola Marzari group in MIT together with Dr. Patrick Sit (CMM, U PENN), and started a collaboration research on electron-transfer issues with them. YT also gave a talk in the AMASS seminar series. (May 09) [Photos : with Prof. Nicolar Marzari, Dr. Davide Ceresoli, and Dr. Andrea Ferretti at MIT.]
• CH gave an oral talk in the 12th theoretical chemistry meeting Japan (RIRON-KAGAKU TOURONKAI) held at Takeda Bldg., University of Tokyo. (May 09)
• Prof. Stefan Goedecker (Univ. of Basel) visited MANA and the MANA-CPC team for discussions. He gave talks on his recent projects in the CMS and MANA seminars, and a tutorial of his code. (April 09) [Photos : with Prof. Stefan Goedecker (Univ. of Basel).]
• MS joined the MANA-CPC team. (April 09)
• CH and YT gave a talk in the JPS march meeting held in Rikkyou Univ., Tokyo (March 09)
• YT participated in the final meeting of Akai-Tokutei project held in Osaka University. (March 09)
• Dr. David Bowler (Univ. College London) visited MANA and the MANA-CPC team for discussions. (March 09)
• YT gave an invited talk in the 2009 WPI-AIMR annual workshop held at Zao-Royal Hotel, Miyagi pref., and had many discussions with people in the WPI-AIMR, Tohoku Univ. as well as the other participants. (March 09)
• Prof. Nicola Marzari (MIT) visited MANA and the MANA-CPC team for in-depth discussions and gave a talk on his recent projects in the CMS seminar. He was also an invited speaker of the MANA International Symposium 2009. (Feb. 09) [Photos : with Prof. Nicola Marzari (MIT) and our friends.]
• YT gave a talk in the MANA International Symposium 2009. YT was a member of the organizing committee as well. (Feb. 09)
• CH participated in the MANA International symposium 2009. (Feb. 09)
• CH and YT participated in SciSSP2009 held at ISSP, the University of Tokyo. (Feb. 09)
• YT gave a talk in a mini-workshop of the Akai-Tokutei project held at ISIR, Osaka Univ. (Jan. 09)
• YT participated in the Total energy workshop 2009 held at ICTP, Trieste, Italy, and discussed with many theorists. (Jan. 09)
• CH was invited to give a talk in Prof. Wanatabe group, Tokyo Univ. of Science. (Dec. 08)
• YT gave a talk in a workshop for next-generation supercomputer held at IMR, Tohoku Univ. (Dec. 08)
• CH and YT participated in CSW 2008 organised by AIST-RICS. (Dec. 08)
• Prof. Christian Joachim (CNS/MANA PI) visited MANA and had discussions with us in the MANA-CPC team. (Nov. 08)
• YT gave a special lecture on computational redox chemistry at the Kagami Mater. Lab. in Waseda Univ. (Nov. 08)
• CH was invited to give a talk in a Global-COE symposium held in Osaka Univ. (Nov. 08)
• Prof. Shuichi Murakami (Tokyo Inst. Tech.) visited MANA and the MANA-CPC team for discussions with several people here and gave a talk on his recent projects in the CMS seminar. (Nov. 08)
• Prof. Koichi Kusakabe (Osaka Univ.) visited the MANA-CPC team and we had an in-depth discussion. (Nov. 08)
• Both CH and YT participated in the annual meeting of Japan Society for Molecular Science held in Fukuoka and discussed with many theoretical chemists. (Sep 08).
• YT participated in WATOC 2008 held in Sydney, Australia, and discussed with many theoretical chemists. (Sep 08). [Photo : with Prof. Hiromi Nakai (Waseda Univ.) and Prof. So Hirata (Univ. of Florida)]
• YT talked to Prof. Koun Shirai (ISIR, Osaka Univ.) who visited NIMS. (Aug 08).
• Prof. Byung Deok Yu (Univ. of Seoul) visited the MANA-CPC team and joined the discussion. (Aug. 08)
• Dr. Motoyuki Shiga (JAEA) visited the MANA-CPC team and gave a talk on ab-initio path-integral MD. (July 08)
• YT discussed with Prof. Chris G. Van de Walle (UC Sandta Barbara) who visited NIMS (July 08) [Photo : with Prof. Chris G. Van de Walle, Prof. Hajime Haneda, Prof. Naoki Ohashi, Dr. Yoshiki Iwazaki, Dr. Naoto Umezawa]
• Dr. Yoshihide Yoshimoto (ISSP, Univ. Tokyo) visited the MANA-CPC team and discussed with us. (July 08).
• Prof. Mike J. Gillan (Univ. College London) visited the MANA-CPC team and discussed with us.(June 08).
• YT had a lunch and discussed with Prof. Rudolph A. Marcus (Nobel laureate in Chemistry) (04/06/08) [Photo : with Prof. Rudolph A. Marcus]
• Dr. Yasuteru Shigeta (Tsukuba Univ.) visited the MANA-CPC team to have discussion. (May 08)
• YT visited Inst for Chemical and Bioengineering, ETH Zurich (Hoenggerberg) and gave a talk. (Feb 08) [Photo: with Dr. Atsushi Urakawa]
• YT visited Prof. Dominik Marx group, Ruhr-Universitaet Bochum and gave a talk (Feb 08) [Photo (left): with Prof. Dominik Marx | Photo (right) : with Dr. Motoyuki Shiga & Dr. Jordi Ribas Arino]
• YT visited Prof. Mark E. Welland (MANA-PI) at the Cambridge Nanoscience Centre. (Feb 08) [Photo: with Prof. Mark E. Welland]
• YT visited EMPA to give talks and have many discussions with Dr. Artur Braun etc. (Feb 08) [Photo: with Prof. Louis. Schlapbach]
• YT stayed in the Sprik group, Department of Chemistry, University of Cambridge (Jan & Feb 08)
• YT almost attended FADFT workshop/symposium held at ISSP, The University of Tokyo. (Jul & Aug 07) [Photo (left): with Prof. Hardy Gross, Prof. Kieron Burke & Prof. Osamu Sugino | Photo (right) : with Prof. Yasutami Takada, Prof. Hardy Gross, Prof. Kieron Burke, Prof. Andreas Savin, Prof. Osamu Sugino, Dr. Ferdi Aryasetiawan & Dr. Angelica Zacarias]