Session information

Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sun. Mar 17, 2019 1:10 PM - 5:20 PM D6 (336, Bldg. 3 [3F])

2D6-26～2D6-31　HARUTA, Naoki
2D6-33～2D6-36　SUGIMOTO, Manabu
2D6-39～2D6-42　SUGISAKI, Kenji
2D6-45～2D6-49　OKUMURA, Mitutaka

PM

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1:10 PM - 1:30 PM

[2D6-26] Theoretical study on the intermolecular interactions and optical response properties of slipped-stacked molecular crystals composed of open-shell molecules

Oral B

○KISHI, Ryohei; KAMADA, Kenji; KUBO, Takashi; NAKANO, Masayoshi (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 13:00 - 13:10

1:30 PM - 1:40 PM

[2D6-28] Quantum chemical calculations of open shell molecules on quantum computers: Extension of spin coordinate mapping

Oral A

○SUGISAKI, Kenji; NAKAZAWA, Shigeaki; TOYOTA, Kazuo; SATO, Kazunobu; SHIOMI, Daisuke; TAKUI, Takeji (Grad. Sch. Sci., Osaka City Univ.)

PC Setting Time : 13:00 - 13:10

1:40 PM - 1:50 PM

[2D6-29] Theoretical Analysis of the Role of Delocalized Electrons in the Effects of Electrostatic Environment on the Zundel-type Hydrated Proton

Oral A

○TORII, Hajime (Fac. Eng., Shizuoka Univ.)

PC Setting Time : 13:00 - 13:10

1:50 PM - 2:00 PM

[2D6-30] Theoretical investigation on the direction changes of dipole moment functions following the OH group stretch vibration in hydrogen bond complexes ROH…Y

Oral A

○SHUNKI, Furudate; KUGAYA, Yuto; YABUSHITA, Satoshi (Grad. Sch. Sci. Tech., Keio Univ.)

PC Setting Time : 13:00 - 13:10

2:00 PM - 2:10 PM

[2D6-31] Development of a hybrid solvation model based on CASSCF wave function

Oral A

○YOSHIKAWA, Ayaka; SAITOW, Masaaki; YANAI, Takeshi (Sch. Sci., Nagoya Univ.)

PC Setting Time : 13:00 - 13:10

2:20 PM - 2:30 PM

[2D6-33] Development of surface model calculation database and evaluation of catalytic activity for methane steam reforming

Oral A

○ONODA, Haruka; KURODA, Yusuke; KOBAYASHI, Masato; TAKETSUGU, Tetsuya (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.)

PC Setting Time : 14:10 - 14:20

2:30 PM - 2:50 PM

[2D6-34] Visualization of intrinsic reaction coordinate and global reaction route network based on multidimensional data reduction method

Oral B

○TSUTSUMI, Takuro; ONO, Yuriko; ARAI, Zin; TAKETSUGU, Tetsuya (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.)

PC Setting Time : 14:10 - 14:20

2:50 PM - 3:10 PM

[2D6-36] Anomalous Orbital Degeneracy in Metal Clusters and Its Symmetrical Origin

Oral B

○HARUTA, Naoki; TSUKAMOTO, Takamasa; KUZUME, Akiyoshi; KAMBE, Tetsuya; YAMAMOTO, Kimihisa (IIR, Tokyo Tech.; ERATO, JST)

PC Setting Time : 14:10 - 14:20

3:20 PM - 3:30 PM

[2D6-39] Coordinate transformation in normal mode analysis

Oral A

○TAKENO, Suguru; YAGI, Tomoaki; SATO, Hirofumi (Sch. Eng., Kyoto Univ.)

PC Setting Time : 15:10 - 15:20

3:30 PM - 3:50 PM

[2D6-40] QM/MM study on the role of Ca ion in the oxygen-evolving complex of photosystem II

Oral B

○SHOJI, Mitsuo; ISOBE, Hiroshi; SHIGETA, Yasuteru; NAKAJIMA, Takahito; YAMAGUCHI, Kizashi (CCS, Univ. of Tsukuba)

PC Setting Time : 15:10 - 15:20

3:50 PM - 4:10 PM

[2D6-42] Computational analysis of carbohydrate recognition based on hybrid QM/MM approach

Oral B

○ISHIDA, Toyokazu (CD-FMat, AIST)

PC Setting Time : 15:10 - 15:20

4:20 PM - 4:30 PM

[2D6-45] Analysis of epitaxial growth mechanism of Si(100) surfaces by quantum chemical calculations

Oral A

○HAGINO, Sho; KUNIOSHI, Nilson; FUWA, Akio; YAMAGUCHI, Katsunori (Grad. Sch. Creative Sci. Eng., Waseda Univ.)

PC Setting Time : 16:10 - 16:20

4:30 PM - 4:40 PM

[2D6-46] Analysis of Si(100) surface etching mechanism by reactions with HCl through quantum chemical calculations

Oral A

○FUJIMURA, Yoshiki; KUNIOSHI, Nilson; FUWA, Akio; YAMAGUCHI, Katsunori (Grad. Sch. Creative Sci. Eng., Waseda Univ.)

PC Setting Time : 16:10 - 16:20

4:40 PM - 5:00 PM

[2D6-47] On the contribution of N=B=N^3- anion and N^3- anion to stability of Mg₃BN₃ in the air

Oral B

○HIRAGUCHI, Hideo (IPEJ)

PC Setting Time : 16:10 - 16:20

5:00 PM - 5:20 PM

[2D6-49] Real-time trace of coordination self-assembly by a master-equation-based stochastic approach

Oral B

○TAKAHASHI, Satoshi; SASAKI, Yuya; SATO, Hirofumi; HIRAOKA, Shuichi (Grad. Sch. Arts and Sci., The Univ. of Tokyo)

PC Setting Time : 16:10 - 16:20