Conference (2006)
Invited Lecture
Catalysis of Transition Metal Complexes. Theoretical Study towards Essence
S. Sakaki, XIIth International Congress of Quantum Chemistry Satellite Symposium; Okazaki, Japan; May 17-19, 2006.
Ni(0)-Promoted C-CN -Bond Activation and Carbocyanation of Alkyne. DFT vs Post Hartree-Fock Methods − Correlation Effects and Reaction Mechanism −
Y. Ohnishi, Y. Nakao, H. Sato, and S. Sakaki*, 232’d ACS National Meeting, San Fransisco, USA; Sept. 12-15, 2006.
XIIth International Congress of Quantum Chemistry
Oral and/or Poster Presentation
The XIIth International Congress of Quantum Chemistry
May 21-26, 2006, Kyoto
B001: Theoretical study of absorption and emission spectra of Pt(II) dinuclear complexes
○Ken Saito, Yoshihide Nakao, Shigeyoshi Sakaki
B002: Theoretical study of d-d absorption strength of Pt(IV) and Co(III) complexes
○Yoshinori Eishiro, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
C047: Theoretical study of transition metal complexes of large-conjugate systems - weak point of the DFT method for evaluation of binding energy -
○Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
C053: Theoretical study of reaction mechanism of xanthine oxidase with QM/MM method
○Tatsuo Amano, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
C054: Solvent structure of molecular liquids with multi components. Theoretical study based on RISM
○Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki
C058: New analysis method of solvation effect and its application to hydration process of cis-platin
○Daisuke Yokogawa, Kohei Ono, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
D111: Correlation effects and mechanism of catalytic reaction by nickel complex
○Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
D112: Theoretical study of palladium-promoted transmetallation of organosilicon compound
○Akihiro Sugiyama, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
D113: Activation of dihydrogen molecule by sulfido-bridged Ru-W and Ru-Mo dinuclear complexes. Theoretical study
○Takeya Dei, Yoshihide Nakao, Hirohumi Sato, Shigeyoshi Sakaki
D114: Theoretical study of iridium complexes of polycyclic aromatic hydrocarbons
○Chisa Kikumori, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
D115: A theoretical study of the mechanism of light-induced excited spin state trapping in [FeIII(pap)2]+
○Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
D116: Silapropargyl/silaallenyl and silylene acetylide complexes of [Cp(CO)2W]+: theoretical study of their interesting bonding nature and formation reaction
○Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
D149: New evaluation method of covalency and ionicity from molecular orbital
○Atsushi Ikeda, Daisuke Yokogawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
Workshop for "Water and Bomolecules"
Kyoto-shi, Dec. 2006.
P013: The nature of chemical bond of solvated molecules: Using the new analysis of molecular orbital wave functions based on the resonance theory
○Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
P014: A new procedure to evaluate 3D solvation structure based on integral equation theory
○Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
P015: Solvation effect in the reaction of CO2 + OH- -> HCO3-
○Kenji Iida, Hirofumi Sato, Shigeyoshi Sakaki
P016: Theoretical study of solvation structure of glycine in HCl solution based on RISM theory
○Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki
P017: ANALYSIS ON WATER CLUSTER IN TERMS OF ATOMIC AND DIATOMIC CONTRIBUTIONS: A MONTE CARLO STUDY
○Tatsuo Amano, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki