Academic Program [Oral A]

[K201-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Wed. Mar 22, 2023 11:20 AM - 11:40 AM K201 (K201, Lecture Hall Bldg. [2F])

Chair: Hirotoshi Mori, Masanori Tachikawa

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11:20 AM - 11:30 AM

[K201-1am-01] Analysis of excited states of pigments in reaction center of purple bacteria with molecular dynamics simulation

^○Ryo Iida¹, Hirofumi Sato^1,2, Masahiro Higashi¹ (1. Grad. Sch. Sci. Eng. Kyoto Univ., 2. Fukui Institute for Fundamental Chemistry)

[Lang.] Japanese

11:30 AM - 11:40 AM

[K201-1am-02] Path integral molecular dynamics study of the intramolecular hydrogen bond structure in curcumin

^○Hikaru Tanaka¹, Hinata Yabushita¹, Kazuaki Kuwahata², Masanori Tachikawa², Taro Udagawa¹ (1. Gifu University, 2. Yokohama City University)

[Lang.] Japanese

Academic Program [Oral A]

[K202-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 25, 2023 9:00 AM - 11:40 AM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Suyong Re, Takuya Taniguchi

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9:40 AM - 9:50 AM

[K202-4am-01] Theoretical study on the formation of acetamide in the cold halo region of Sagittarius B2(N)

^○Ariungoo Adilbayar¹, Shoji Kudo¹, Hidenori Matsuzawa¹ (1. Chiba Institute of Technology)

[Lang.] English

9:50 AM - 10:00 AM

[K202-4am-02] Quantum computing of heteroatom-containing conjugated systems with error mitigation methods

^○Ryuhei Yoshida¹, Erik Lötstedt¹, Kaoru Yamanouchi¹ (1. Department of Chemistry, School of Science, The University of Tokyo)

[Lang.] English

10:00 AM - 10:10 AM

[K202-4am-03] Construction and Improvement of Capacity Prediction Models for Organic Anode Active Materials of Lithium Ion Battery

^○Haruka Tobita¹, Yuki Namiuchi², Hiroaki Imai¹, Koki Obinata³, Masato Okada³, Yasuhiko Igarashi², Yuya Oaki¹ (1. Keio University, 2. University of Tsukuba, 3. The Univ. of Tokyo)

[Lang.] Japanese

10:10 AM - 10:20 AM

[K202-4am-04] Molecular screening of solid-solid phase transition by machine learning using molecular descriptor

^○Takuya Taniguchi¹, Daisuke Takagi², Kazuki Ishizaki², Toru Asahi² (1. Center for Data Science, Waseda University, 2. Graduate School of Advance Science and Engineering, Waseda University)

[Lang.] Japanese

10:20 AM - 10:30 AM

[K202-4am-05] Development of automatic prediction method for molecular structure based on spectral data

^○Takumi Kumagai¹, Yuya Nakajima², Junji Seino^1,2 (1. Waseda Univ. of Advanced Science and Engineering, 2. Waseda Research Institute for Science and Engineering)

[Lang.] Japanese

Break （10:30 AM - 10:40 AM）

10:40 AM - 10:50 AM

[K202-4am-06] Classification of atoms considering surrounding environment by machine learning and its analysis

^○Takuto Ohmura¹, Yuya Nakajima², Junji Seino^1,2 (1. Waseda Univ. of Advanced Science and Engineering, 2. Waseda Research Institute for Science and Engineering)

[Lang.] Japanese

10:50 AM - 11:00 AM

[K202-4am-07] Reliability evaluation of variable selection using Bayesian inference in a small number of chemical experimental data for nanosheet yield prediction

^○Yuki Namiuchi¹, Yuka Kitamura², Koki Obinata³, Yuya Oaki², Masato Okada ³, Yasuhiko Igarashi¹ (1. Th Univ. of Tsukuba, 2. The Univ. of Keio, 3. The Univ. of Tokyo)

[Lang.] Japanese

11:00 AM - 11:10 AM

[K202-4am-08] Dynamic recognition of the phosphopeptide by SH2 domain

^○Suyong Re¹, Kenji Mizuguchi^1,2 (1. National Institutes of Biomedical Innovation, Health and Nutrition, 2. Institute for Protein Research, Osaka University)

[Lang.] Japanese

11:10 AM - 11:20 AM

[K202-4am-09] Analysis and determination of rate coefficients of elementary reactions in the growth mechanism of silicon crystals

^○Mana Ishizuka¹, Katsunori Yamaguchi¹, Nilson Kunioshi¹ (1. Waseda University)

[Lang.] Japanese

11:20 AM - 11:30 AM

[K202-4am-10] Molecular dynamics simulation analysis of interactions between taste receptor protein and ligands

^○Kie Araki¹, Koji Ando¹ (1. Tokyo Woman’s Christian University)

[Lang.] Japanese

Academic Program [Oral A]

[K202-4pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 25, 2023 1:00 PM - 3:40 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Masahiro Higashi, Noricumi Yamamoto

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1:00 PM - 1:10 PM

[K202-4pm-01] Homologous element effects in muoniated xanthenethione using path integral molecular dynamics

^○Kazuaki Kuwahata¹, Shigekazu Ito², Masanori Tachikawa¹ (1. Yokohama City University, 2. Tokyo Institute of Technology)

[Lang.] Japanese

1:10 PM - 1:20 PM

[K202-4pm-02] Stability prediction of binary alloy nanoparticle by structure- and element-specific descriptors

^○Yusuke Nanba¹, Michihisa KOYAMA¹ (1. Shinshu University)

[Lang.] Japanese

1:20 PM - 1:30 PM

[K202-4pm-03] Stability analysis of structural isomers of thiocarboxylic acid and thiophosphoric acid utilizing resonance structure

^○Naoki Takemoto¹, Kaho Nakatani², Hirohumi Sato^2,3, Masahiro Higashi² (1. Faculity of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. Fukui Institute for Fundamental Chemistry)

[Lang.] Japanese

1:30 PM - 1:40 PM

[K202-4pm-04] DFT Calculation for the Self-Assembly Reaction of a Caged Dinuclear Palladium Complex

^○Yudai Ichikawa¹, Masahiro Higashi², Hirohumi Sato^2,3 (1. Faculty of Engineering, Kyoto University , 2. Graduate School of Engineering, Kyoto University, 3. Fukui Institute for Fundamental Chemistry, Kyoto University)

[Lang.] Japanese

1:40 PM - 1:50 PM

[K202-4pm-05] The Analysis of Stereoisomers of Cholestane with DFT Calculation

^○Yuki Nukumi¹, Hirofumi Sato^2,3, Ryosuke Saito^4,5, Masahiro Higashi² (1. Faculty of Engineering, Kyoto Univ., 2. Graduate School of Engineering, Kyoto Univ., 3. Fukui Institute for Fundamental Chmeistry, Kyoto Univ. , 4. Faculty of Science, Yamaguchi Univ., 5. JST PREST)

[Lang.] Japanese

Break （1:50 PM - 2:00 PM）

2:00 PM - 2:10 PM

[K202-4pm-06] The effects of the CT interaction between ion and water on the ionic bond in NaCl(H₂O)_n (n=1-7) clusters

^○Yuki Oya¹, Shoji Kudo¹, Hidenori Matsuzawa¹ (1. Chiba Institute of Technology)

[Lang.] Japanese

2:10 PM - 2:20 PM

[K202-4pm-07] Theoretical Studies on Cationic Ir-Catalyzed Enantioselective Conjugate Addition to β-Substituted α,β-Unsaturated Ester

^○Yuhki Ishimaru¹, Chinami Takashima¹, Takanori Shibata¹, Hiromi Nakai^1,2 (1. School of Advanced Science and Engineering, Waseda University, 2. Waseda Research Institute for Science and Engineering, Waseda University)

[Lang.] Japanese

2:20 PM - 2:30 PM

[K202-4pm-08] Nonadiabatic molecular dynamics simulations of photo-induced transition from neutral to ionic phases in TTF-CA organic molecular complex

^○Tatsuki Hanada¹, Hiroki Uratani¹, Hiromi Nakai^1,2 (1. Waseda Univ. ASE, 2. Waseda Univ. WISE)

[Lang.] Japanese

2:30 PM - 2:40 PM

[K202-4pm-09] Improvement of GLobal Area Search (GLAS) algorithm and Application of GLAS approach to peptide system

^○Takechika Kikkawa¹, Syusuke Yamanaka¹, Mitsuo Shoji², Mitsutaka Okumura¹ (1. Osaka Univesity, 2. University of Tsukuba)

[Lang.] Japanese

2:40 PM - 2:50 PM

[K202-4pm-10] The Importance of Solvents in the Utilization of Deuterium in Chiral Pharmaceuticals

^○Kohei Motoki¹, Hirotoshi Mori¹ (1. Chuo University)

[Lang.] Japanese

Sessions

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

[K201-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K201-1am-01] Analysis of excited states of pigments in reaction center of purple bacteria with molecular dynamics simulation

[K201-1am-02] Path integral molecular dynamics study of the intramolecular hydrogen bond structure in curcumin

[K202-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-4am-01] Theoretical study on the formation of acetamide in the cold halo region of Sagittarius B2(N)

[K202-4am-02] Quantum computing of heteroatom-containing conjugated systems with error mitigation methods

[K202-4am-03] Construction and Improvement of Capacity Prediction Models for Organic Anode Active Materials of Lithium Ion Battery

[K202-4am-04] Molecular screening of solid-solid phase transition by machine learning using molecular descriptor

[K202-4am-05] Development of automatic prediction method for molecular structure based on spectral data

[K202-4am-06] Classification of atoms considering surrounding environment by machine learning and its analysis

[K202-4am-07] Reliability evaluation of variable selection using Bayesian inference in a small number of chemical experimental data for nanosheet yield prediction

[K202-4am-08] Dynamic recognition of the phosphopeptide by SH2 domain

[K202-4am-09] Analysis and determination of rate coefficients of elementary reactions in the growth mechanism of silicon crystals

[K202-4am-10] Molecular dynamics simulation analysis of interactions between taste receptor protein and ligands

[K202-4pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-4pm-01] Homologous element effects in muoniated xanthenethione using path integral molecular dynamics

[K202-4pm-02] Stability prediction of binary alloy nanoparticle by structure- and element-specific descriptors

[K202-4pm-03] Stability analysis of structural isomers of thiocarboxylic acid and thiophosphoric acid utilizing resonance structure

[K202-4pm-04] DFT Calculation for the Self-Assembly Reaction of a Caged Dinuclear Palladium Complex

[K202-4pm-05] The Analysis of Stereoisomers of Cholestane with DFT Calculation

[K202-4pm-06] The effects of the CT interaction between ion and water on the ionic bond in NaCl(H₂O)_n (n=1-7) clusters

[K202-4pm-07] Theoretical Studies on Cationic Ir-Catalyzed Enantioselective Conjugate Addition to β-Substituted α,β-Unsaturated Ester

[K202-4pm-08] Nonadiabatic molecular dynamics simulations of photo-induced transition from neutral to ionic phases in TTF-CA organic molecular complex

[K202-4pm-09] Improvement of GLobal Area Search (GLAS) algorithm and Application of GLAS approach to peptide system

[K202-4pm-10] The Importance of Solvents in the Utilization of Deuterium in Chiral Pharmaceuticals

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