Japan Society for Molecular Science.
he 18th Annual Meeting of Japan Society for Molecular Science 2024
he 18th Annual Meeting of Japan Society for Molecular Science 2024
he 18th Annual Meeting of Japan Society for Molecular Science 2024
he 18th Annual Meeting of Japan Society for Molecular Science 2024

Oral Sessions

Thursday, September 19

For each presentation, the alphabet in the Presentation Number indicates the location, the first digit the day of the presentation (the 1st, 2nd, 3rd, or 4th day of the meeting), and the last two the order within each day for that room.


Thursday Morning Sessions(September 19, starting at 9:00)

Room A [Gas phase]

09:00-09:18
2A01 Formation of H3+ and D3+ on stainless steel surface by irradiation of near-infrared femtosecond laser pulses
(Faculty of Pharmacy, Niigata Univ. Pharm. Med. Life Sci.1,I-ALFA, UTokyo2) *Tatsuro Shirota1, Kennosuke Hoshina1, Kaoru Yamanouchi2
09:18-09:36
2A02 Discovery of a thermal ring-opening process of 1,3-cyclohexadiene followed by the excitation to the 1B state
(Graduate School of Engineering, Hokkaido University1,Department of Applied Physics, Faculty of Engineering, Hokkaido University2) *Bateer Lu1, Taro Sekikawa2
09:36-09:54
2A03 Nonadiabatic ab initio chemical reaction dynamics on photoisomerization reaction of 3,5-dimethylisoxazole via the S1 electronic state
(Graduate School of Science and Technology, Sophia Univ.1,Faculty of Science and Technology, Sophia Univ.2) *Mizuki Kimura1, Shinkoh Nanbu2
09:54-10:12
2A04 Extreme ultraviolet time-resolved photoelectron spectroscopy of aqueous nucleobase solutions
(Graduate School of Science, Kyoto Univ.) *Yuki Obara, Yo-ichi Yamamoto, Kazuki Maeda, Toshinori Suzuki
10:30-10:48
2A06 Study on hydrogen-bonded structures of propargyl alcohol clusters: diversity due to π electrons
(Graduate School of Integrated Science and Technology, Shizuoka Univ.1,Faculty of Science, Shizuoka Univ.2) *Yuki Hayano1, Yoshiteru Matsumoto2
10:48-11:06
2A07 Cold gas phase spectroscopy of Hydrangea blue complex: correlation between dimer divalent ions and blue color
(Grad. School of Advanced Sci. and Engineering, Hiroshima Univ.) *Shoken Hamada, Satoru Muramatsu, Yoshiya Inokuchi
11:06-11:24
2A08 Cryogenic ion trap infrared spectroscopy of hydrated crown ether alkali metal ion complexes -Elucidation of the origin of ion selectivity-
(School of Science, Tokyo Tech.1,Dept. of Chem., Univ of Illinois2,RDI, Chuo Univ.3,Laboratory for Chemistry and Life Science, Tokyo Tech.4,IRFI, Tokyo Tech.5) *Ryu Sakuma1, Keisuke Hirata1, James m. Lisy2,5, Masaaki Fujii3,4,5, Shun-ichi Ishiuchi1
11:24-11:42
2A09 Experimental confirmation of the Badger-Bauer rule in hydrogen bond networks
(Graduate School of Science, Tohoku University) *Takeru Kato, Asuka Fujii
11:42-12:00
2A10 Observation of hemibonded (H2O-Ar)+ radical cations by an ion imaging technique
(Graduate School of Science, Tohoku Univ.) *Mizuhiro Kominato, Takumi Koshiba, Fuminori Misaizu, Asuka Fujii

Room B [Clusters]

09:00-09:18
2B01 High-performance measurement of repeated ion-trap ion mobility spectrometry and simulation analysis
(Department of Chemistry, Toho University) Shinnosuke Kimura, Takato Washizu, *Toshiki Sugai
09:18-09:36
2B02 Hydrogen/Deuterium Exchange Reaction Rate of Cytochrome c Determined by Droplet Collision Atmospheric Pressure Infrared Laser Ablation Mass Spectrometry
(Gakushuin University) Fusae Kawashima, Kenichi Okutsu, *Jun-ya Kohno
09:36-09:54
2B03 Electronic state changes of rhodium clusters induced by hydrogen adsorption and desorption studied by photoelectron spectroscopy
(Graduate School of Arts and Sci., Univ. Tokyo) *Hayato Kurashita, Satoshi Kudoh, Masato Yamaguchi, Toshiaki Nagata, Ken Miyajima, Fumitaka Mafune
09:54-10:12
2B04 Water storage mechanisms of aluminum oxide clusters studied by gas-phase thermal desorption spectrometry and DFT calculations
(School of Arts and Sciences, The University of Tokyo) *Toshiaki Nagata, Guangxuan Yang, Ken Miyajima, Fumitaka Mafune
10:30-10:48
2B06 Comparing charging energy of alkanethiolate-protected alloy clusters in vacuum and in solution
(Graduate School of Science, The Unv. of Tokyo1,IMRAM, Tohoku Univ.2) Yuriko Tasaka1, Megumi Suyama2, *Shun Ito1, Kiichirou Koyasu1, Tatsuya Tsukuda1
10:48-11:06
2B07 Synthesis of partially-thiolated Au25 cluster on carbon support and evaluation of stability and catalytic activity
(Graduate School of Science, The Univ. of Tokyo) *Kosuke Sakamoto, Shinya Masuda, Shinjiro Takano, Tatsuya Tsukuda
11:06-11:24
2B08 Theoretical study of highly symmetrical Pd13 cluster complexes with π-cyclic ligand: determining factor(s) of symmetrical structure and relative stabilities
(iCeMS, Kyoto University1,School of Materials and Chemical Technology, Tokyo Institute of Technology2) Yu Tian1, Bo Zhu1, Tetsuro Murahashi2, *Shigeyoshi Sakaki1
11:24-12:00
2B09 [Invited Talk] Towards the exploration of new functions of metal clusters: creation of precisely connected structures.
(Tohoku University) *Yuichi Negishi

Room C [Surface/Solid phase]

09:00-09:18
2C01 Elucidation of junction structure dependency of the conductance of a benzenediisocyanide single-molecule junction
(School of Science, Tokyo Tech1,School of Materials and Chemical Technology, Tokyo Tech2,NIMS MANA3) *Moe Ichikawa1, Satoshi Kaneko2, Kazuhito Tsukagoshi3, Tomoaki Nishino1
09:18-09:36
2C02 Electron transports in Biphenyl Monolayers with different π-conjugation by Resonant Inner-shell Excitations
(Graduate School of Advanced Science and Engineering, Hiroshima Univ.1,Photon Factory, Institute of Materials Structure Science, KEK2,Graduate School of Humanities and Social Sciences, Hiroshima Univ.3,Research Institute for Synchrotron Radiation Science, Hiroshima Univ.4) *Kakuto Yoshioka1, Shogo Tendo1, Yuri Ohura1, Shohei Asakura1, Jun-ichi Adachi2, Hirokazu Tanaka2, Akinobu Niozu3, Shin-ichi Wada1,4
09:36-09:54
2C03 Observation of charge transfer excitons at an organic semiconductor interface probed by angle-resolved two-photon photoemission spectroscopy.
(Graduate School of Engineering, OMU1,Graduate School of Science, OU2) *Yuuma Tan1, Shuto Nojima1, Natsumi Murase2, Takeshi Yamada2, Daegwi Kim1, Hiroyuki Kato2, Megumi Akai2, Ayumu Sugita1, Masahiro Shibuta1
09:54-10:12
2C04 Seebeck Effect in Molecular Wires Facilitating Long-Range Transport
(Graduate School of Engineering, Nagoya Univ.1,Department of Chemistry, Korea Univ.2) *Tatsuhiko Ohto1, Jang Jiung2, Jo Jeong woo2, Yoon Hyo jae2
10:30-11:06
2C06 [Invited Talk] Two-dimensionally self-organized molecular layers and high-performance flexible electronic devices on films
(Grad. School of Frontier Sciences, Univ. of Tokyo) *Jun Takeya
11:06-11:24
2C08 Polar/antipolar structure control and TFT characteristics in layered crystalline organic semiconductors
(AIST1,Univ. of Tokyo2) *Toshiki Higashino1, Satoru Inoue2, Seiji Tsuzuki2, Tatsuo Hasegawa2
11:24-11:42
2C09 Calculation of potential diagram of metal/insulator/organic semiconductor/metal capacitor
(University of Hyogo) *Hiroyuki Tajima
11:42-12:00
2C10 Expanding conjugate area in a mixed-stack complex at the neutral–ionic boundary
(ISSP, The Univ. of Tokyo1,IMS2,Sokendai3,Dep. of Adv. Mater. Sci., The Univ. of Tokyo4,CEMS, RIKEN5) *Tomoko Fujino1, Naoya Ohtsuka2,3, Shunsuke Kitou4, Taka-hisa Arima4,5, Tatsuya Miyamoto4, Hiroshi Okamoto4, Hanae Momiyama2,3, Hatsumi Mori1

Room D [Biomolecules]

09:00-09:18
2D01 Unusual interaction of the Schiff base in the retinal chromophore of sodium ion-pumping rhodopsins
(Graduate School of Science, Osaka Univ.1,School of Science, Osaka Univ.2,Graduate School of Engineering, Nagoya Institute of Technology3,Graduate School of Medicine, Dentistry, and Pharmaceutical Sciences, Okayama Univ.4,Faculty of Medicine, Dentistry, and Pharmaceutical Sciences, Okayama Univ.5) *Taiki Nakamura1, Yuka Shinozaki2, Akihiro Otomo1, Taito Urui1, Misao Mizuno1, Rei Yoshizumi3, Manami Hashimoto5, Keiichi Kojima4, Yuki Sudo4, Hideki Kandori3, Yasuhisa Mizutani1
09:18-09:36
2D02 Elucidation of the conversion mechanism for a proton-pumping protein that changes the pumping direction by amino acids substitutions
(Department of Chemistry, Osaka Univ.1,The Institute for Solid State Physics, The University of Tokyo2) *Taito Urui1, Masae Konno2, Keiichi Inoue2, Yasuhisa Mizutani1
09:36-09:54
2D03 Optimal photoisomerization for inward H⁺ pump function by microbial rhodopsin NsXeR
(Graduate school of Life Science and Applied Chemistry, Nagoya Institute of Technology1,OptoBioTechnology Research Center, Nagoya Institute of Technology2) *Yuma Ito1, Tatsuro Nishikino1,2, Hideki Kandori1,2, Yuji Furutani1,2
09:54-10:12
2D04 Light-induced structural changes of a rhodopsin-bestrophin giant ion channel complex studied by infrared spectroscopy
(Graduate School of Engineering, Nagoya Institute of Technology1,Optobiotechnology Research Center, Nagoya Institute of Technology,2) *Natsuki Honda1, Rei Abe-yoshizumi1,2, Hideki Kandori1,2, Yuji Furutani1,2
10:12-10:30
2D05 Calcium binding to central constriction site inhibits channel opening of channelrhodopsin OLPVR1
(ISSP, Univ. of Tokyo) *Keisei Shibata, Yuma Kawasaki, Shunki Takaramoto, Keiichi Inoue
10:48-11:06
2D07 ATP-dependent LLPS of photoactivated adenylate cyclase and its light response
(Graduate School of Science, Kyoto Univ.) *Yusuke Nakasone, Masahide Terazima
11:06-11:24
2D08 Time-resolved study on the reaction control of OCP by its regulatory protein
(Graduate School of Science, Kyoto Univ.1,Faculty of Science, Gakushuin Univ.2) *Tadayuki Tokashiki1, Takatoshi Ohata1, Shunrou Tokonami2, Yusuke Nakasone1, Masahide Terazima1
11:24-11:42
2D09 Observation of allosteric dynamics of an ancestral hemoglobin
(Graduate School of Science, Osaka Univ.) *Yu Iritani, Haruto Ishikawa, Yasuhisa Mizutani
11:42-12:00
2D10 Heme-globin covalent linkage affects the dynamics of homodimeric hemoglobin from Scapharca Inaequivalvis
(Graduate School of Science, Osaka University) *Xiang Gao, Haruto Ishikawa, Yasuhisa Mizutani

Room E [Theory]

09:00-09:18
2E01 Prediction of radical scavenging ability of new ferulic acid derivatives
(Faculty of Science, Josai University1,Faculty of Pharmaceutical Science, Josai University2) *Hiroyuki Teramae1, Yuta Miura1, Kouichi Shikama2, Meiyan Xuan2, Jun Takayama2, Mari Okazaki2, Takeshi Sakamoto2
09:18-09:36
2E02 Feature selection method considering multicollinearity: application to machine learning prediction of CO adsorption energy
(Graduate School of Engineering, Nagoya Univ.) *Kyoichi Sawabe, Takumi Tshukiyama, Akira Oda, Atsushi Satsuma
09:36-09:54
2E03 Development of Machine Learning Potentials for Studying Ambient and High Temperature Water
(JAEA, CCSE) *Bo Thomsen, Motoyuki Shiga
09:54-10:12
2E04 Comparison of generative models for molecular structure
(UTokyo Eng.) *Seio Inoue, Akiko Kumada, Masahiro Sato
10:12-10:30
2E05 Quantum dynamics of electronic systems under the influence of anharmonic oscillator environment
(Institute for Molecular Science1,SOKENDAI2) *Kuniyuki Miwa1,2, Souichi Sakamoto1, Ken Funo1, Akihito Ishizaki1,2
10:30-10:48
2E06 Tensor network potential for full-quantum simulation
(Graduate School of Science, Kyoto Univ.) *Kentaro Hino, Yuki Kurashige
11:06-11:24
2E08 Description of gaussian wave packet dynamics using constant uncertainty molecular dynamics method
(CCS, Univ. Tsukuba) *Taisuke Hasegawa
11:24-11:42
2E09 Time evolution of multi-configurational initial wave packets with the on-the-fly semiclassical calculations: an application to IR spectra
(Graduate School of Science, Kyoto Univ.) *Masaya Tsumura, Yuki Kurashige
11:42-12:00
2E10 Time-dependent rovibronic wave function of H2+ by multiconfiguration theory
(School of Science, The University of Tokyo1,Institute for Attosecond Laser Facility, The University of Tokyo2) *Erik Lötstedt1, Tsuyoshi Kato1, Kaoru Yamanouchi1,2

Thursday Afternoon Sessions(September 19, starting at 15:15)

Room A [Gas phase]

15:15-15:33
2A11 Infrared spectroscopy of phenol-cyclohexane clusters: Role of cyclohexane as proton acceptor
(School of Science, Kitasato Univ.) Yuki Takahira, *Haruki Ishikawa
15:33-15:51
2A12 Deuterium substitution effect on structural changes in the microscopic hydrogen bonding structure of hydrated phenol cations
(Graduate School of Science, Kitasato University1,School of Science Kitasato University2) *Yu Sakaue1, Masatoshi Moto1, Guan-lin Zhao2, Haruki Ishikawa2
15:51-16:09
2A13 NIR spectroscopy of micro-solvated protonated clusters
(Graduate School of Science, Tohoku Univ.1,Institute of Atomic and Molecular Sciences2) *Yaodi Yang1, Qian-rui Huang2, Kazuyoshi Yano1, Asuka Fujii1, Jer-lai Kuo2
16:09-16:27
2A14 Anharmonic Vibrational Analysis on Vibrational Coupling in Asymmetrically-Tagged Hydronium
(IAMS, Acamedia Sinica) *Qian-rui Huang, Jer-lai Kuo
16:27-16:45
2A15 IR spectroscopy of OH···C hydrogen bonds in alkane-water clusters
(Graduate School of Science, Tohoku Univ.1,Faculty of Science, Tohoku Univ.2) *Shuma Ueno1, Kana Taniguchi1, Ryoga Yoshida2, Yoshiyuki Matsuda1, Asuka Fujii1
16:45-17:03
2A16 Effect of the pi electrons on an achiral aromatic molecule on chirality recognition of propylene oxide
(Faculty of Science, Shizuoka University1,Graduate School of Integrated Science and Technology, Shizuoka University2) *Yoshiteru Matsumoto1, Haruka Nishimura2, Tomoyo Hara1

Room B [Surface]

15:15-15:33
2B11 Structure of vapor-deposited water ice at 120 K: in situ simultaneous measurement of reflection high-energy electron diffraction and infrared reflection absorption spectroscopy (RHEED-IRRAS)
(Graduate School of Arts and Sciences, The Univ. of Tokyo1,Faculty of Pure and Applied Sciences, Univ. of Tsukuba2) *Reo Sato1, Naoki Numadate2, Tetsuya Hama1
15:33-15:51
2B12 Highly sensitive analysis of reaction products by CO and OH radicals on cold water ice surfaces: Reconstruction of CO2 formation processes in interstellar space
(Komaba Institute for Science, UTokyo1,Institute of Low Temperature Science, Hokkaido Univ.2,Instituto de Física Fundamental (IFF-CSIC)3,Leiden University4) *Atsuki Ishibashi1,2, German Molpeceres3, Hiroshi Hidaka2, Yasuhiro Oba2, Thanja Lamberts4, Naoki Watanabe2
15:51-16:09
2B13 Absorption cross section for dangling OH bonds on amorphous H2O ice at 20 K
(Graduate School of Arts and Sciences, The Univ. of Tokyo1,Institute for Cosmic Ray Research, The Univ. of Tokyo2,Graduate School of Science, The Univ. of Tokyo3,Univ. Grenoble-Alpes, CNRS, LIPhy4,Faculty of Pure and Applied Sciences, Univ. of Tsukuba5) *Takeshi Hasegawa1, Hiroto Yanagisawa2,3, Takumi Nagasawa1,4, Naoki Numadate5, Tetsuya Hama1
16:09-16:27
2B14 Development of TIP4P/2005-SHW and its application to vibrational spectroscopy
(Graduate School of Science and Engineering, Saitama Univ.) *Tetsuyuki Takayama, Kei Inoue, Takuhiro Otosu, Shoichi Yamaguchi
16:27-17:03
2B15 [Invited Talk] Inhomogeneous chemical reactions
(University of Tsukuba) *Shinichi Enami

Room C [Solid phase]

15:15-15:33
2C11 Electronic properties of alpha'-(BETS)2IBr2: a novel material related to Dirac fermion systems
(Graduate School of Science and Engineering, Ehime University) *Sakura Hiramoto, Koki Funatsu, Kensuke Konishi, Toshio Naito
15:33-15:51
2C12 Counter Anion Effects on Molecular Arrangements and Electronic States in Molecular Crystals Obtained by Electrochemical Oxidation of Unsymmetrical Metal Dithiolene Complexes
(Graduate School of Science, University of Hyogo1,Kagawa University Faculty of Engineering and Design2,Institute of Multidisciplinary Research for Advanced Materials, Tohoku University3,Research Institute for Electronic Science, Hokkaido University4,School of Material and Chemical Technology, Tokyo Institute of Technology5) *Satomi Mochizuki1, Keishiro Tahara2, Shun Dekura3, Kiyonori Takahashi4, Ryo Inoue1, Tomoyuki Akutagawa3, Takayoshi Nakamura4, Takehiko Mori5, Tomohiro Agou1, Kazuya Kubo1
15:51-16:09
2C13 Electronic properties of three-dimensional metal with delocalized electronics based on hyperconjugation
(Graduate School of Science and Engineering, Ehime Univ.) *Misako Ikeda, Yoshiki Sasaki, Yoshino Fujikawa, Shigeki Mori, Kensuke Konishi, Keishi Ohara, Masayoshi Takase, Toshio Naito
16:09-16:27
2C14 Synthesis of spiro-conjugated bithiophene dimer: Structure and physical properties of its dication salt
(Graduate School of Science and Engineering, Ehime Univ.1,Research Unit for Materials Development for Efficient Utilization and Storage of Energy2,Graduate School of Science, Nagoya Univ.3,JST PRESTO4) *Masahiro Fujisaki1,2, Takashi Shirahata1,2, Rie Suizu3,4, M. michio Matsushita3, Kunio Awaga3, Yohji Misaki1,2
16:27-16:45
2C15 Effect of alkyl chain modulation on crystal structures and physical properties in soluble single-component molecular conductors
(College of Science, Rikkyo University1,ISSP, The University of Tokyo2) *So Yokomori1, Shota Arai1, Futa Goda1, Hatsumi Mori2, Nobuyuki Matsushita1
16:45-17:03
2C16 Crystal structures and physical properties of TCNQ radical anion salts (CnDABCO)x(TCNQ)y with N-alkylated DABCO cations
(Grad. Sch. Sci., Kyoto Univ.1,AHSE, Kyoto Univ.2) *Minoru Tsuiki1, Manabu Ishikawa1, Akihiro Otsuka1,2, Yoshiaki Nakano1,2

Room D [Liquid phase]

15:15-15:33
2D11 Ultrafast time-resolved spectroscopy of luminescent gold-platinum hetero-oligomers in aqueous solution
(Graduate School of Science and Engineering, Univ. of Toyama, Japan1,Molecular Spectroscopy lab. RIKEN, Japan2) *Munetaka Iwamura1, Kazuki Matsuo1, Misaki Honda1, Koichi Nozaki1, Tsukasa Takanashi2, Tahei Tahara2
15:33-15:51
2D12 Deep-UV transient absorption spectroscopy of nucleobases in aqueous solution
(Graduate School of Science, Kyoto Univ.) *Shunsuke Adachi, Yuki Obara, Rin Shiomoto, Toshinori Suzuki
15:51-16:27
2D13 [Young Scientist Award Talk] Exploration and utilization of chemical reactions in high-lying excited states using multiple excitation spectroscopy
(Graduate School of Engineering Science, Osaka Univ.) *Hikaru Sotome
16:27-16:45
2D15 Elucidation of Vibronic Interaction and Ultrafast Dynamics of Dinuclear Al(III) Complexes by Time-domain Vibrational Spectroscopy
(Grad. Sch. Sci., Kyushu Univ.1,Institute for Molecular Science2,Grad. Sch. Eng., Kyushu Univ.3,RIKEN CSRS4) *Takumi Ehara1, Yusuke Yoneda2, Yuto Konishi3, Toshikazu Ono3, Atsuya Muranaka4, Hikaru Kuramochi2, Tatsuya Yoshida1, Kiyoshi Miyata1, Ken Onda1
16:45-17:03
2D16 The excited-state dynamics of various donor-acceptor type organic luminescent materials with stereo-structural isomers
(Faculty of Science, Kyushu Univ.1,Center for Organic Photonics and Electronics Research, Kyushu Univ.2,Organic Semiconductor Centre, SUPA School of Physics and Astronomy, University of St Andrews3) *Tomohiro Ryu1, Masaki Saigo1, Kiyoshi Miyata1, Youichi Tsuchiya2, Hajime Nakanotani2, Arvydas Ruseckas3, Ifor Samuel3, Chihaya Adachi2, Ken Onda1

Room E [Theory]

15:15-15:51
2E11 [Invited Talk] Working principles of biomolecular motors studied by multiscale modeling
(Graduate School of Science, Kyoto Univ.) *Shoji Takada
15:51-16:09
2E13 A structure-based lightweight potential energy for generating plausible reaction paths
(IMS) *Shin-ichi Koda, Shinji Saito
16:09-16:27
2E14 Implementation of molecular-oriented RMSD with branch-and-bound and application to structural analysis of molecular assemblies
(Graduate School of Science, Kyoto Univ.) *Yuki Yamamoto
16:27-16:45
2E15 Current Status and Future of FMO Program ABINIT-MP
(Faculty of Science, Rikkyo University1,Institute for Industrial Science, University of Tokyo.2,National Institute of Health Sciences3,Foundation for Computational Science4,JSOL Corporation5,NEC Corporation6,Cyberscience Center, Tohoku University7,NVIDIA Corporation8,Research Institute for Information Technology, Kyushu University9,Information Technology Center, Nagoya University10) *Yuji Mochizuki1,2, Tatsuya Nakano3, Kota Sakakura4, Hideo Doi1, Koji Okuwaki5,1, Toshihiro Kato6, Hiroyuki Takizawa7, Akira Naruse8, Satoshi Ohshima9, Tetsuya Hoshino10, Takahiro Katagiri10
16:45-17:03
2E16 Incorporation of Many-Body Effects in the Calculation of Coarse-Grained Particle Interaction Parameters Using the FMO Method
(JSOL Corp.1,Faculty of Science, Rikkyo Univ.2,Toray Industries, Inc.3,Institute for Industrial Science, Univ. Tokyo4) *Koji Okuwaki1,2, Takeshi Baba3, Hideo Doi2, Taku Ozawa1, Yuji Mochizuki2,4