^○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

Academic Program [Oral B]

[K202-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 23, 2023 1:30 PM - 3:40 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Erik Lötstedt, Nahoko KUROKI

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1:30 PM - 1:50 PM

[K202-2pm-01] Development of cat-GRRM/MC/MD method realizing the process of crosslinked network structure formation using molecular catalysts

^○YINGXIAO XI¹, Hironobu Fukuzawa¹, Shoji Fukunaga¹, Gota Kikugawa², Naoki Kishimoto¹ (1. Department of Chemistry, Tohoku University , 2. Institute of Fluid Science, Tohoku University)

[Lang.] English

1:50 PM - 2:10 PM

[K202-2pm-02] Quantum computation of time-dependent spin chain dynamics

^○Erik Lötstedt¹, Lidong Wang¹, Ryuhei Yoshida¹, Youyuan Zhang¹, Kaoru Yamanouchi¹ (1. Department of Chemistry, School of Science, The University of Tokyo)

[Lang.] English

Break （2:10 PM - 2:20 PM）

2:20 PM - 2:40 PM

[K202-2pm-03] Analysis of dynamical branching mechanisms based on the Reaction Space Projector

^○Takuro Tsutsumi^1,2, Akifumi Fujita³, Kenichiro Iwata⁴, Yuriko Ono⁵, Tetsuya Taketsugu^1,5 (1. Fac. Sci., Hokkaido Univ., 2. L-Station, Hokkaido Univ., 3. Sch. Sci., Hokkaido Univ., 4. Grad. School Chem. Sci. Eng., Hokkaido Univ., 5. WPI-ICReDD, Hokkaido Univ.)

[Lang.] Japanese

2:40 PM - 3:00 PM

[K202-2pm-04] Quantum chemical analysis of coordination stability of flexible tripeptides and nickel ions self-assembling to form macrocyclic supramolecules

^○Dapeng Zhang¹, Naoki Kishimoto¹, Ryosuke Miyake² (1. Tohoku University, 2. Ochanomizu University)

[Lang.] English

3:00 PM - 3:20 PM

[K202-2pm-05] Double layer differential capacitance calculation by absolute electrode potential controlled MD

^○Ken Takahashi¹, Hirofumi Sato^1,2, Hiroshi Nakano³ (1. Department of molecular engineering, Kyoto University, 2. Fukui Institute for Fundamental Chemistry, 3. CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST))

[Lang.] English

3:20 PM - 3:40 PM

[K202-2pm-06] Theoretical investigation of atomic and electronic structures of supported metallic nanoparticles by large-scale DFT and machine learning

^○Shengzhou Li^1,2, Tsuyoshi Miyazaki^2,1, Ayako Nakata^2,1 (1. University of Tsukuba, 2. National Institute for Materials Science)

[Lang.] English

Academic Program [Oral B]

[K202-2vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 23, 2023 4:10 PM - 6:50 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Takuro Tsutsumi, Yasuteru Shigeta

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4:10 PM - 4:30 PM

[K202-2vn-01] Comprehensive COSMO-RS Exploration of Highly CO₂ Selective Hydrogen-bonding Binary Absorbents

Shiori WATABE¹, ^○Nahoko KUROKI^1,2, Hirotoshi MORI^1,3 (1. Chuo University, 2. JST ACT-X, 3. NEDO)

[Lang.] Japanese

4:30 PM - 4:50 PM

[K202-2vn-02] Development and Applications of a Method for Designing Functional Molecules Based on Exploration of Chemical Space Accounting for Geometric Stability

^○Takafumi Shiraogawa¹, Hasegawa Jun-ya¹ (1. Hokkaido Univ.)

[Lang.] Japanese

4:50 PM - 5:10 PM

[K202-2vn-03] A Method for Predicting Physical Properties of Inorganic Materials Using Deep Learning Models and Proposing New Materials

^○Hisanao Takahashi¹, Koji Tsuda², Masahito Hiroshima¹ (1. KYOCERA Corporation, 2. RIKEN)

[Lang.] Japanese

Academic Program [Oral B]

[K202-3am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Fri. Mar 24, 2023 9:00 AM - 11:40 AM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Yoshiki Ishii, Yosuke Sumiya

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9:00 AM - 9:20 AM

[K202-3am-01] Spatially-Decomposed Analysis of Molecular Interactions and OH Stretching Vibrational Modes at Polymer-Water Interfaces

^○Yoshiki Ishii¹, Hajime Torii², Yuka Ikemoto³, Hitoshi Washizu¹ (1. University of Hyogo, 2. Shizuoka University, 3. JASRI)

[Lang.] Japanese

9:20 AM - 9:40 AM

[K202-3am-02] Local thermal transport property of protein

Tingting Wang¹, ^○Takahisa Yamato¹, Wataru Sugiura¹ (1. Nagoya University)

[Lang.] Japanese

9:40 AM - 10:00 AM

[K202-3am-03] Theoretical Study on Thermostabilization Mechanism of Thermophilic Rhodopsin (TR)

^○Michiya Nishina¹, Kazuhiro Fujimoto¹, Takeshi Yanai¹ (1. The Univ. of Nagoya)

[Lang.] Japanese

Break （10:00 AM - 10:10 AM）

10:10 AM - 10:30 AM

[K202-3am-04] A Quantum Chemical Study on Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

^○Akihiro Kondo¹, Kazuhiro J Fujimoto¹, Takeshi Yanai¹ (1. Nagoya University)

[Lang.] Japanese

10:30 AM - 10:50 AM

[K202-3am-05] Feature engineering of ceramic materials based on conventinal knowledge in material chemistry

^○Noriaki Ozaki¹, Jun Ikeda¹ (1. Murata Mfg.)

[Lang.] Japanese

10:50 AM - 11:10 AM

[K202-3am-06] Theoretical Analysis of Adhesion Interaction for Oxide Materials: Molecular Understanding of Tensile, Shear, and Peel Processes

^○Yosuke Sumiya¹, Yuta Tsuji², Takahiro Uwabe¹, Kazunari Yoshizawa¹ (1. Institute for Materials Chemistry and Engineering, Kyushu Univ., 2. Faculty of Engineering Sciences, Kyushu Univ.)

[Lang.] Japanese

Academic Program [Oral B]

[K202-3pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Fri. Mar 24, 2023 1:00 PM - 3:40 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Toyokazu ISHIDA, Yuta Hori

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1:10 PM - 1:30 PM

[K202-3pm-01] Molecular dynamics simulation of electrode-liquid interface using a universal neural network potential

^○Kaoru Hisama¹, Gerardo Valadez Huerta¹, Michihisa Koyama¹ (1. Shinshu Univ.)

[Lang.] Japanese

1:30 PM - 1:50 PM

[K202-3pm-02] Theoretical Analysis for Anisotropy of Proton Conduction in Imidazolium Hydrogen Succinate by First-Principles Calculations

^○Yuta Hori¹, Yasuteru Shigeta¹ (1. University of Tsukuba)

[Lang.] Japanese

1:50 PM - 2:10 PM

[K202-3pm-03] Protonation free-energy of amine-cured epoxy resin under deformation in water by first-principles calculations

^○Shuji Ogata¹, Masayuki Uranagase¹ (1. Nagoya Institute of Technology)

[Lang.] Japanese

2:10 PM - 2:30 PM

[K202-3pm-04] Quantum computing of molecular orbitals of linear polyenes and its application to probing qubit performance

^○Yoshinori Ato¹, Yutaka Tachikawa¹, Ryuhei Yoshida², Erik Lötstedt², Kaoru Yamanouchi² (1. DIC Corporation, 2. The University of Tokyo)

[Lang.] Japanese

Break （2:30 PM - 2:40 PM）

2:40 PM - 3:00 PM

[K202-3pm-05] Requirements of Orbital Phase Continuity Revisited: A FMO Approach

^○Yuji Naruse¹ (1. Gifu University)

[Lang.] Japanese

3:00 PM - 3:20 PM

[K202-3pm-06] Direct calculation of numerical energy gradient by using Bayesian phase difference estimation algorithm and application to geometry optimization

^○Kenji Sugisaki^1,2,3, Hiroyuki Wakimoto¹, Kazuo Toyota¹, Kazunobu Sato¹, Daisuke Shiomi¹, Takeji Takui¹ (1. Osaka Metropolitan University, 2. JST PRESTO, 3. CQuERE, TCG CREST)

[Lang.] Japanese

3:20 PM - 3:40 PM

[K202-3pm-07] Prediction of experimental properties of organic molecules by quantum circuit learning

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

[Lang.] Japanese

Academic Program [Oral B]

[K202-3vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Fri. Mar 24, 2023 4:10 PM - 6:50 PM K202 (K202, Lecture Hall Bldg. [2F])

Chair: Kenji Sugisaki, Mitutaka Okumura

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4:10 PM - 4:30 PM

[K202-3vn-01] Theoretical study of the solvent fluctuation affecting the linear optical process in solution

^○Naoki Negishi¹, Daisuke Yokogawa¹ (1. Graduate school of Arts and Sciences, The University of Tokyo)

[Lang.] Japanese

4:30 PM - 4:50 PM

[K202-3vn-02] Relativistic DFT Calculations for Concentration Changes in Heavy-Element Chemical Shifts

^○Yoshimitsu Asakura¹, Daisuke Kuwahara¹, Naoya Nakagawa¹ (1. The University of Electro-Communications)

[Lang.] Japanese

4:50 PM - 5:10 PM

[K202-3vn-03] Computational Exploration for High Density Thermal Storage Materials based on Thermal Management Materials Database (PropertiesDB Web)

^○Toyokazu ISHIDA^1,2, Yukiko Suda², Kazuya Ishimura³ (1. National Institute of Advanced Industrial Science and Technology (AIST), 2. Thermal Management Materials and Technology Research Association (TherMAT), 3. X-Ability)

[Lang.] Japanese

Sessions

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

[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

[K202-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-2pm-01] Development of cat-GRRM/MC/MD method realizing the process of crosslinked network structure formation using molecular catalysts

[K202-2pm-02] Quantum computation of time-dependent spin chain dynamics

[K202-2pm-03] Analysis of dynamical branching mechanisms based on the Reaction Space Projector

[K202-2pm-04] Quantum chemical analysis of coordination stability of flexible tripeptides and nickel ions self-assembling to form macrocyclic supramolecules

[K202-2pm-05] Double layer differential capacitance calculation by absolute electrode potential controlled MD

[K202-2pm-06] Theoretical investigation of atomic and electronic structures of supported metallic nanoparticles by large-scale DFT and machine learning

[K202-2vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-2vn-01] Comprehensive COSMO-RS Exploration of Highly CO₂ Selective Hydrogen-bonding Binary Absorbents

[K202-2vn-02] Development and Applications of a Method for Designing Functional Molecules Based on Exploration of Chemical Space Accounting for Geometric Stability

[K202-2vn-03] A Method for Predicting Physical Properties of Inorganic Materials Using Deep Learning Models and Proposing New Materials

[K202-3am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-3am-01] Spatially-Decomposed Analysis of Molecular Interactions and OH Stretching Vibrational Modes at Polymer-Water Interfaces

[K202-3am-02] Local thermal transport property of protein

[K202-3am-03] Theoretical Study on Thermostabilization Mechanism of Thermophilic Rhodopsin (TR)

[K202-3am-04] A Quantum Chemical Study on Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

[K202-3am-05] Feature engineering of ceramic materials based on conventinal knowledge in material chemistry

[K202-3am-06] Theoretical Analysis of Adhesion Interaction for Oxide Materials: Molecular Understanding of Tensile, Shear, and Peel Processes

[K202-3pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-3pm-01] Molecular dynamics simulation of electrode-liquid interface using a universal neural network potential

[K202-3pm-02] Theoretical Analysis for Anisotropy of Proton Conduction in Imidazolium Hydrogen Succinate by First-Principles Calculations

[K202-3pm-03] Protonation free-energy of amine-cured epoxy resin under deformation in water by first-principles calculations

[K202-3pm-04] Quantum computing of molecular orbitals of linear polyenes and its application to probing qubit performance

[K202-3pm-05] Requirements of Orbital Phase Continuity Revisited: A FMO Approach

[K202-3pm-06] Direct calculation of numerical energy gradient by using Bayesian phase difference estimation algorithm and application to geometry optimization

[K202-3pm-07] Prediction of experimental properties of organic molecules by quantum circuit learning

[K202-3vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-3vn-01] Theoretical study of the solvent fluctuation affecting the linear optical process in solution

[K202-3vn-02] Relativistic DFT Calculations for Concentration Changes in Heavy-Element Chemical Shifts

[K202-3vn-03] Computational Exploration for High Density Thermal Storage Materials based on Thermal Management Materials Database (PropertiesDB Web)

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