[[C]C302-4pm2] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry | The 105th CSJ Annual Meeting

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Academic Program [Oral A]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry : Oral A

[[C]C302-4pm2]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 29, 2025 2:00 PM - 3:20 PM JST
Sat. Mar 29, 2025 5:00 AM - 6:20 AM UTC

[C]C302(C302, Bldg. 2, Area 2 [3F])

2:00 PM - 2:10 PM JST(5:00 AM - 5:10 AM UTC)Japanese

[[C]C302-4pm2-01]Kinetic analysis of domino-type dehydration-cyclization reaction of alkynols based on quantum chemical calculations

○Takeshi Yoshikawa¹, Takashi Okitsu², Momoka Ito¹, Manabu Hatano³, Ken Sakata¹ (1. Toho Univ., 2. Univ. of Toyama, 3. Kobe Pharmaceutical Univ.)

2:10 PM - 2:20 PM JST(5:10 AM - 5:20 AM UTC)Japanese

[[C]C302-4pm2-02]Theoretical Study of Catalytic Nitrogen Fixation Using Molybdenum Complexes

○Taiji Nakamura¹, Akihito Egi², Hiromasa Tanaka³, Kazuya Arashiba⁴, Asuka Konomi², Yoshiaki Nishibayashi⁴, Kazunari Yoshizawa¹ (1. Kyoto Univ., 2. Kyushu Univ., 3. Daido Univ., 4. The Univ. of Tokyo)

2:20 PM - 2:30 PM JST(5:20 AM - 5:30 AM UTC)Japanese

[[C]C302-4pm2-03]Elucidation of the mechanism of long-term proton transport in polymer electrolytes for fuel cells

○Taketoshi Kitagawa¹, Yusuke Yasuda¹, Tetsuro Nagai², Kazushi Fujimoto¹ (1. The Univ. of Kansai, 2. The Univ. of Fukuoka)

2:30 PM - 2:40 PM JST(5:30 AM - 5:40 AM UTC)Japanese

[[C]C302-4pm2-04]Theoretical Analysis of the Effect of Aqueous Solvent in the Passerini Reaction Using the RISM-SCF-cSED Method

○Shoji Notake¹, Yudai Ichikawa², Sara Suzuki², Kanami Sugiyama², Hirofumi Sato^2,3 (1. Faculty of Engineering, Kyoto Univ., 2. Graduate School of Engineering, Kyoto Univ., 3. Fukui Institute for Fundamental Chemistry, Kyoto Univ.)

2:40 PM - 2:50 PM JST(5:40 AM - 5:50 AM UTC)Japanese

[[C]C302-4pm2-05]Analysis of adhesion between cathode materials and aluminum in lithium-ion batteries using computational chemistry

○Kaori Nagazumi¹, Katsunori Yamaguchi¹, Nilson Kunioshi¹ (1. Waseda University)

2:50 PM - 3:00 PM JST(5:50 AM - 6:00 AM UTC)Japanese

[[C]C302-4pm2-06]Analysis of the Epitaxial Crystal Growth Mechanism of the Si(110) Surface via Quantum Chemical Calculations

○Ryoga Nishiyama¹, Wataru Norimatsu¹, Nilson Kunioshi¹ (1. Waseda University)

3:00 PM - 3:10 PM JST(6:00 AM - 6:10 AM UTC)Japanese

[[C]C302-4pm2-07]Comparing calcification mechanisms of different types of phospholipid molecules via quantum chemical calculations

○Keisuke Shibata¹, Emilio Satoshi Hara², Nilson Kunioshi¹ (1. Waseda University, 2. Okayama University)

3:10 PM - 3:20 PM JST(6:10 AM - 6:20 AM UTC)Japanese

[[C]C302-4pm2-08]Theoretical study of substituent effects on excited state reaction paths of pyrimidines

○Yuto Kobayashi¹, Yusuke Minegishi¹, Kenichiro Saita², Tetsuya Taketsugu^2,3 (1. Grad. School Chem. Sci. Eng., Hokkaido Univ., 2. Fac. Sci., Hokkaido Univ., 3. WPI-ICReDD, Hokkaido Univ.)

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