Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sun. Mar 22, 2020 1:40 PM - 6:00 PM E2 (K402, Lecture Hall Bldg. [4F])

1E2-29～1E2-33 NAKAI, Hiromi
1E2-36～1E2-40 TAKAHASHI, Satoshi
1E2-42～1E2-46 KISHIMOTO, Naoki
1E2-49～1E2-53 SHIGETA, Yasuteru

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1:40 PM - 2:00 PM

[1E2-29] The development of anharmonic vibrational state theory using novel vibrational coordinate with backflow transformation

Oral B

○ISHII, Kiriko; TACHIKAWA, Masanori; KITA, Yukiumi (Grad. Sch. Nanobiosci., Yokohama City Univ.)

PC Setting Time: 13:30-13:40

2:00 PM - 2:20 PM

[1E2-31] Development of the New Method to Calculate Free Energy Reaction Network of High-Dimensional Metadynamics by Using Scaled Hypersphere Search Method

Oral B

○MITSUTA, Yuki; SHIGETA, Yasuteru (CCS, Univ. of Tsukuba)

PC Setting Time: 13:30-13:40

2:20 PM - 2:40 PM

[1E2-33] A systematic exploration of minimum energy conical intersections using a semi-empirical Hamiltonian method: Toward a theoretical screening of fluorescent molecules

Oral B

○HARABUCHI, Yu; THIEL, Walter; MAEDA, Satoshi (Fac. Sci., Hokkaido Univ.; WPI-ICReDD; PRESTO, JST; Max Planck Institute for Coal Research; NIMS)

PC Setting Time: 13:30-13:40

2:50 PM - 3:00 PM

[1E2-36] Searching structures of a glycine and peptides by applying the scaled hypersphere search method to discrete atoms

Oral A

○MIDORO, Yuuki; KODAYA, Yoshitomo; OKI, Takuto; MUKAI, Akira; YAMAKADO, Hideo; OHNO, Koichi (Grad. Sch. Sys. Eng., Wakayama Univ.)

PC Setting Time: 14:40-14:50

3:00 PM - 3:10 PM

[1E2-37] Study on cyclization reaction of cyanate resin by quantum chemical reaction path searching method

Oral A

○KISHIMOTO, Naoki; XI, Yingxiao; ZHANG, Dapeng (Grad. Sch. Sci., Tohoku Univ.)

PC Setting Time: 14:40-14:50

3:10 PM - 3:20 PM

[1E2-38] Theoretical study on the metal cation effects on α-acid isomerization

Oral A

○KIMURA, Minami; HIGASHI, Masahiro; SATO, Hirofumi (Sch. Eng., Kyoto Univ.)

PC Setting Time: 14:40-14:50

3:20 PM - 3:30 PM

[1E2-39] Theoretical study on excited-state relaxation process of bacteriochlorophyll a

Oral A

○TAKABAYASHI, Yuji; HIGASHI, Masahiro; SATO, Hirofumi (Sch. Eng., Kyoto Univ.)

PC Setting Time: 14:40-14:50

3:30 PM - 3:40 PM

[1E2-40] Theoretical study on stereoselectivity in an organocatalytic asymmetric reaction

Oral A

○TSUJIMURA, Satoru; HIGASHI, Masahiro; SATO, Hirofumi (Sch. Eng., Kyoto Univ.)

PC Setting Time: 14:40-14:50

3:50 PM - 4:10 PM

[1E2-42] Intuitive pictures of dynamical reaction processes based on the static reaction path

Oral B

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

PC Setting Time: 15:40-15:50

4:10 PM - 4:30 PM

[1E2-44] Large scale molecular dynamics simulation of Tricresyl phosphate-Iron oxide interface by a hybrid quantum-classical method

Oral B

○UEMURA, Naoki; HARADA, Yosuke; OGATA, Shuji (Grad. Sch. Eng., Nagoya Inst. of Tech.; Idemitsu Kosan Co. Ltd.; ADMAT)

PC Setting Time: 15:40-15:50

4:30 PM - 4:50 PM

[1E2-46] Numerical elucidation of factors affecting the self-assembly of Pd_nL_2n systems

Oral B

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

PC Setting Time: 15:40-15:50

5:00 PM - 5:20 PM

[1E2-49] Hierarchical Understanding of Water Splitting and H₂ Evolution Mechanisms by a Ruthenium(II) Pincer Complex

Oral B

○YOSHIDA, Yuichiro; YOKOI, Hayato; SATO, Hirofumi (Grad. Sch. Eng., Kyoto Univ.)

PC Setting Time: 16:50-17:00

5:20 PM - 5:40 PM

[1E2-51] Theoretical Analysis of the Kinetic Isotope Effect on Carboxylation in RubisCO

Oral B

○JIANG, Tianlong; MORIWAKI, Kenta; KOBAYASHI, Osamu; ISHIMURA, Kazuya; DANIELACHE, Sebastian; NANBU, Shinkoh (Grad. Sch. of Sci. Technol., Sophia Univ.)

PC Setting Time: 16:50-17:00

5:40 PM - 6:00 PM

[1E2-53] Computational chemical analysis of olefin polymerization reaction by (pyridylamido)Hf catalyst: The influence of counteranions on reaction rates

Oral B

○MISAWA, Nana; SUZUKI, Yuichi; KOGA, Nobuaki; NAGAOKA, Masataka (Grad. Sch. Info., Nagoya Univ.)

PC Setting Time: 16:50-17:00

Session information

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Oral B

Oral B

Oral B

Oral A

Oral A

Oral A

Oral A

Oral A

Oral B

Oral B

Oral B

Oral B

Oral B

Oral B