Session Details
[H937-2pm]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Tue. Mar 19, 2024 1:00 PM - 3:30 PM JST
Tue. Mar 19, 2024 4:00 AM - 6:30 AM UTC
Tue. Mar 19, 2024 4:00 AM - 6:30 AM UTC
H937(937, Bldg. 9 [3F])
Chair: Yuichiro Yoshida, Yuta Hori
[H937-2pm-01]Theoretical analysis of proton transfer and molecular motion in proton-conducting molecular crystals using first-principle calculations
○Yuta Hori1, Hiroki Ogura3, Shun Dekura2, Hatsumi Mori3, Yasuteru Shigeta1 (1. University of Tsukuba, 2. Tohoku University, 3. The University of Tokyo)
[H937-2pm-02]Comparison between a superconducting-type quantum computer and a trapped-ion-type quantum computer by the simulation of spin dynamics
Erik Lötstedt1, ○Kaoru Yamanouchi1,2 (1. School of Science, The Univ. of Tokyo, 2. Institute for Attosecond Laser Facility, The Univ. of Tokyo)
[H937-2pm-03]Time-dependent rovibronic wavefunction of H2+ by multiconfiguration theory
○Erik Lötstedt1, Tsuyoshi Kato1, Kaoru Yamanouchi1,2 (1. School of Science, The University of Tokyo, 2. Institute for Attosecond Laser Facility, The University of Tokyo)
Break
[H937-2pm-04]Constructing extended Hubbard models of short polyenes toward efficient quantum computing
○Yuichiro Yoshida1, Nayuta Takemori1,2, Wataru Mizukami1,3 (1. Center for Quantum Information and Quantum Biology, Osaka University, 2. Center for Emergent Matter Science, RIKEN, 3. Graduate School of Engineering Science, Osaka University)
[H937-2pm-05]Electrolyte adsorption study on the different types of layered cathode surfaces of lithium-ion batteries with computational chemistry methods
○Attila Taborosi1, Michihisa Koyama1, Nobuyuki Zettsu1 (1. Shinshu University)
[H937-2pm-06]Emergence of quasi-irreversibility and pathway selection in fully reversible chemical reaction networks
○Satoshi Takahashi1, Tsukasa Abe1, Hirofumi Sato2,3, Shuichi Hiraoka1 (1. Graduate School of Arts and Sciences, The University of Tokyo, 2. Graduate School of Engineering, Kyoto University, 3. Fukui Institute for Fundamental Chemistry, Kyoto University)
[H937-2pm-07]Electron Density Distribution analysis of Mg3BN3 High Pressure Phase via Modified Three-Dimensional Discrete Cosine Transform and Maximum Entropy Method
○Hideo Hiraguchi1 (1. The Institution of Professional Engineers, Japan)