Academic Program [Oral B]

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

[A204-2am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Thu. Mar 24, 2022 9:00 AM - 11:20 AM A204 (Online Meeting)

Chair: Kenji Sugisaki, Yuta Hori

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9:00 AM - 9:20 AM

[A204-2am-01] Proton conduction mechanism for anhydrous imidazolium hydrogen succinate investigated by quantum chemical calculation

^○Yuta Hori¹, Shun Dekura², Tomonori Ida³, Motohiro Mizuno³, Hatsumi Mori², Yasuteru Shigeta¹ (1. University of Tsukuba, 2. The University of Tokyo, 3. Kanazawa University)

[Lang.] Japanese

9:20 AM - 9:40 AM

[A204-2am-02] The method of calculation in spin (skyrmion and antiskyrmion)

^○tomohito yamagishi

[Lang.] Japanese

9:40 AM - 10:00 AM

[A204-2am-03] Development of the structure-based Gaussian expansion method: Application to hydrogen tunneling in malonaldehyde

^○Kazuma Suzuki¹, Manabu Kanno¹, Hirohiko Kono¹ (1. Tohoku University)

[Lang.] Japanese

10:00 AM - 10:20 AM

[A204-2am-04] Molecular simulation that incorporates classical equation of motion for free electrons in metal: Photo-absorption and energy relaxation of nano-particle in solution

^○Atsushi Yamada¹ (1. University of Tsukuba)

[Lang.] Japanese

10:20 AM - 10:40 AM

[A204-2am-05] Quantum chemical calculations on quantum computers: Development of a quantum phase difference estimation algorithm

^○Kenji Sugisaki^1,2,3, Chikako Sakai¹, Kazuo Toyota¹, Kazunobu Sato¹, Daisuke Shiomi¹, Takeji Takui¹ (1. Osaka City University, 2. JST PRESTO, 3. CQuERE/TCG CREST)

[Lang.] Japanese

10:40 AM - 11:00 AM

[A204-2am-06] Development of anharmonic vibrational structure theory using backflow transformation

^○Kiriko Ishii¹, Masanori Tachikawa¹, Tomomi Shimazaki¹, Yukiumi Kita¹ (1. Yokohama city university)

[Lang.] English

Session information

[A204-2am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A204-2am-01] Proton conduction mechanism for anhydrous imidazolium hydrogen succinate investigated by quantum chemical calculation

[A204-2am-02] The method of calculation in spin (skyrmion and antiskyrmion)

[A204-2am-03] Development of the structure-based Gaussian expansion method: Application to hydrogen tunneling in malonaldehyde

[A204-2am-04] Molecular simulation that incorporates classical equation of motion for free electrons in metal: Photo-absorption and energy relaxation of nano-particle in solution

[A204-2am-05] Quantum chemical calculations on quantum computers: Development of a quantum phase difference estimation algorithm

[A204-2am-06] Development of anharmonic vibrational structure theory using backflow transformation

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