Academic Program [Oral B]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » Oral B

[A02-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 20, 2021 1:00 PM - 2:40 PM Room 2 (Online Meeting)

Chair:Mitutaka Okumura, Ryohei Kishi

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1:00 PM - 1:20 PM

[A02-2pm-01] Theoretical study on the spin-unrestricted CC2 calculations of optical response properties of open-shell singlet molecules

^○Ryohei Kishi^1,2, Masako Yokoyama¹, Wataru Yoshida¹, Yosuke Shimizu¹, Masato Ikeuchi¹, Jinki Shoda¹, Masayoshi Nakano^1,2,3 (1. Grad. Sch. Eng. Sci., Osaka Univ., 2. QIQB, Osaka Univ., 3. CSRN, Osaka Univ.)

[Lang.] Japanese

1:20 PM - 1:40 PM

[A02-2pm-02] Automatic fragmentation in the divide and conquer quantum chemical calculations with the energy error estimation

^○Toshikazu Fujimori¹, Masato Kobayashi^2,3,4, Tetsuya Taketsugu^2,3,4 (1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, 2. Faculty of Science, Hokkaido University, 3. WPI-ICReDD, Hokkaido University, 4. ESICB, Kyoto University)

[Lang.] English

1:40 PM - 2:00 PM

[A02-2pm-03] Reaction-network-based analysis and prediction on the coordination self-assembly of Pd₃L₆ double-walled triangle

^○Satoshi Takahashi¹, Tomoki Tateishi¹, Yuya Sasaki¹, Hirofumi Sato^2,3,4, Shuichi Hiraoka¹ (1. Graduate School of Arts and Sciences, The Univ. of Tokyo, 2. Department of Molecular Engineering, Kyoto Univ., 3. ESICB, Kyoto Univ., 4. Fukui Institute for Fundamental Chemistry, Kyoto Univ.)

[Lang.] English

2:00 PM - 2:20 PM

[A02-2pm-04] Extrapolating molecular properties using machine learning models trained with small-size experimental databases

^○Kan Hatakeyama-Sato¹, Kenichi Oyaizu¹ (1. Waseda Univ.)

[Lang.] Japanese

2:20 PM - 2:40 PM

[A02-2pm-05] Orbital Correlation Diagram for Understanding Surface Reactions

^○Yuta Tsuji¹, Kazunari Yoshizawa¹ (1. Kyushu Univ.)

[Lang.] English

Session information

[A02-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A02-2pm-01] Theoretical study on the spin-unrestricted CC2 calculations of optical response properties of open-shell singlet molecules

[A02-2pm-02] Automatic fragmentation in the divide and conquer quantum chemical calculations with the energy error estimation

[A02-2pm-03] Reaction-network-based analysis and prediction on the coordination self-assembly of Pd₃L₆ double-walled triangle

[A02-2pm-04] Extrapolating molecular properties using machine learning models trained with small-size experimental databases

[A02-2pm-05] Orbital Correlation Diagram for Understanding Surface Reactions

Authentication

Session information

[A02-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A02-2pm-01] Theoretical study on the spin-unrestricted CC2 calculations of optical response properties of open-shell singlet molecules

[A02-2pm-02] Automatic fragmentation in the divide and conquer quantum chemical calculations with the energy error estimation

[A02-2pm-03] Reaction-network-based analysis and prediction on the coordination self-assembly of Pd3L6 double-walled triangle

[A02-2pm-04] Extrapolating molecular properties using machine learning models trained with small-size experimental databases

[A02-2pm-05] Orbital Correlation Diagram for Understanding Surface Reactions

Authentication

[A02-2pm-03] Reaction-network-based analysis and prediction on the coordination self-assembly of Pd₃L₆ double-walled triangle