Academic Program [Oral B]

02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry » 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

Session information

[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

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