Academic Program [Oral B]

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

[K202-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Wed. Mar 22, 2023 9:00 AM - 11:10 AM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Gergely Juhasz, Satoshi Takahashi

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9:00 AM - 9:20 AM

[K202-1am-01] Study on Calculation of Electron Density Distribution of Centrosymmetric Mg3BN3 High Pressure Phase via Maximum Entropy Method Incorporating Discrete Cosine Transform

^○Hideo Hiraguchi¹ (1. The Institution of Professional Engineers, Japan)

[Lang.] English

9:20 AM - 9:40 AM

[K202-1am-02] Theoretical Study on Adhesion Interaction of Epoxy Resin with Graphene and Graphene oxide

^○Amit Shrestha¹, Yosuke Sumiya, Kazunari Yoshizawa (1. Kyushu University)

[Lang.] English

9:40 AM - 10:00 AM

[K202-1am-03] Differences of molecular absorption on titanium-dioxide surface - a computational study

^○Gergely Juhasz¹ (1. Tokyo Institute of Technology)

[Lang.] English

Break (10:00 AM - 10:10 AM)

10:10 AM - 10:30 AM

[K202-1am-04] Exploration of stable structures of host guest materials: A comparison with density functional theory calculations and particle swarm optimization

^○Shuta Fukuura¹, Takashi Yumura¹, Yohei Nishidate² (1. Kyoto Institute of Technology, 2. University of Aizu)

[Lang.] English

10:30 AM - 10:50 AM

[K202-1am-05] Switching of self-assembly pathway for Pd₆L₄ square-based pyramid by NO₃^–

^○Satoshi Takahashi¹, Tsukasa Abe¹, Tomoki Tateishi², Hirofumi Sato^3,4, Shuichi Hiraoka¹ (1. Graduate School of Arts and Sciences, The Univ. of Tokyo, 2. iCeMS, Kyoto University, 3. Department of Molecular Engineering, Kyoto University, 4. 5 Fukui Institute for Fundamental Chemistry, Kyoto University)

[Lang.] English

10:50 AM - 11:10 AM

[K202-1am-06] A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives

QUAN MANH PHUNG¹, ^○YASIN MUCHAMMAD¹, TAKESHI YANAI¹, ABHIK GHOSH² (1. Nagoya University, 2. UiT-The Arctic University of Norway)

[Lang.] English

Session information

[K202-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-1am-01] Study on Calculation of Electron Density Distribution of Centrosymmetric Mg3BN3 High Pressure Phase via Maximum Entropy Method Incorporating Discrete Cosine Transform

[K202-1am-02] Theoretical Study on Adhesion Interaction of Epoxy Resin with Graphene and Graphene oxide

[K202-1am-03] Differences of molecular absorption on titanium-dioxide surface - a computational study

[K202-1am-04] Exploration of stable structures of host guest materials: A comparison with density functional theory calculations and particle swarm optimization

[K202-1am-05] Switching of self-assembly pathway for Pd₆L₄ square-based pyramid by NO₃^–

[K202-1am-06] A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives

Authentication

Session information

[K202-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-1am-01] Study on Calculation of Electron Density Distribution of Centrosymmetric Mg3BN3 High Pressure Phase via Maximum Entropy Method Incorporating Discrete Cosine Transform

[K202-1am-02] Theoretical Study on Adhesion Interaction of Epoxy Resin with Graphene and Graphene oxide

[K202-1am-03] Differences of molecular absorption on titanium-dioxide surface - a computational study

[K202-1am-04] Exploration of stable structures of host guest materials: A comparison with density functional theory calculations and particle swarm optimization

[K202-1am-05] Switching of self-assembly pathway for Pd6L4 square-based pyramid by NO3–

[K202-1am-06] A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives

Authentication

[K202-1am-05] Switching of self-assembly pathway for Pd₆L₄ square-based pyramid by NO₃^–