Thursday, September 14
The number before P in the Presentation Number indicates whether the poster presentation is given on the 1st, 2nd, 3rd, or 4th day of the meeting.
Venue P
[Gas phase]
15:25-17:05
| 3P001 | Conformation analysis of alkylbenzenes by penning ionization electron spectroscopy (UEC) *Shigeyuki Shimizu, Ryo Takahashi, Yoshihiro Yamakita |
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15:25-17:05
| 3P002 | Gas phase spectroscopy of a partial peptide of acetylcholine receptor - ligands complexes by cold ion trap technique (Department of Chemistry, Tokyo Institute of Technology1,School of Science Laboratory for Chemistry and Life Science, Tokyo Institute of Technology2) *Hanae Ko1, Taisei Takahashi1, Keisuke Hirata1,2, Masaaki Fujii2, Shunichi Ishiuchi1,2 |
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15:25-17:05
| 3P003 | Hyperfine and fine structures of Kr+ determined by strong-field ultrahigh-resolution Fourier-transform spectroscopy (The University of Tokyo) *Toshiaki Ando, Kana Yamada, Atsushi Iwasaki, Kaoru Yamanouchi |
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15:25-17:05
| 3P004 | Development of ion imaging apparatus for mass-selected ions and its application to vibrational and rotational wave packets spectroscopy of ionic species. (Tokyo Institute of Technology1,Kitasato University2) *Nozomi Hosokawa1, Kenta Mizuse1,2, Nanaho Yoshizawa2, Masaaki Nakamura1, Haruki Ishikawa2, Yasuhiro Ohshima1 |
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15:25-17:05
| 3P005 | Reaction observation of quantum state- and collision energy-controlled NO+ with organic compounds (Hiroshima Univ., Graduate school of Advanced Science and Engineering) *Keigo Nakayama, Taro Sakuda, Katsuyoshi Yamasaki, Hiroshi Kohguchi |
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15:25-17:05
| 3P006 | Cryogenic ion trap infrared spectroscopy of hydrated clusters of protonated p-aminobenzoic acid: Revealing the intramolecular proton transfer (Sch. Sci., Tokyo Tech.1,IRFI, Tokyo Tech.2,Sch. Life Sci., Tokyo Tech.3,TU Berlin4,Sch. Sci., Kitasato U.5,Lab. Chem. Life. Sci., Tokyo Tech.6) *Keisuke Hirata1,2, Kyota Akasaka3, Otto Dopfer2,4, Sotaro Ohara1, Yamada Miyu5, Haruki Ishikawa5, Masaaki Fujii2,3,6, Shun-ichi Ishiuchi1,2 |
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15:25-17:05
| 3P007 | Searching structure and energy landscape of neutral and protonated di-, tri- and tetra-glycine with assistance of neural network potentials (IAMS, Academia Sinica) Cao hieu Dong, Po-jen Hsu, *Jer-lai Kuo |
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15:25-17:05
| 3P008 | Gas phase reaction of iridium oxide cluster anions with carbon dioxide (Department of Chemistry,Graduate school of Science, The University of Tokyo) *Taehyun Kim, Masashi Iwamoto, Kiichirou Koyasu, Tatsuya Tsukuda |
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15:25-17:05
| 3P009 | Structural analysis of alcohol-alkylsilane dihydrogen-bonded clusters probed by IR cavity ringdown spectroscopy (Graduate School of Integrated Science and Technology, Shizuoka University1,Department of Chemistry, Faculty of Science, Shizuoka University2) *Reza Aulia1, Yoshiteru Matsumoto2 |
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15:25-17:05
| 3P010 | Correlation between energy transfer pathways and internal excitation of the counter product in syn-, anti- isomers (Graduate School of Advanced Science and Engineering, Hiroshima Univ) *Tatsuya Yamaguchi, Yugo Unemi, Kento Inoue, Katsuyoshi Yamasaki, Hiroshi Kohguchi |
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15:25-17:05
| 3P011 | Identification of photodissociation reaction routes in dissociative/non-dissociative excited states of Zn(CH3)2 (Graduate School of Advanced Science and Engineering, Hiroshima Univ.) *Yuka Okuda, Misato Haze, Keigo Nagamori, Katsuyoshi Yamasaki, Hiroshi Kohguchi |
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15:25-17:05
| 3P012 | Cold ion trap infrared spectroscopy of beauvericin-alkaline earth metal ions complexes; Preference to physiological ions (Department of Life Science and Technology, Tokyo Institute of Technology1,Laboratory for Chemistry and Life Science, Tokyo Institute of Technology2,School of Science, Tokyo Institute of Technology3,University of Illinois at Urbana-Champaign4,International Research Frontiers Initiative (IRFI), Institute of Innovative Research, Tokyo Institute of Technology5) *Kien Vo1,2, Keisuke Hirata2,3, James Lisy4,5, Shun-ichi Ishiuchi2,3,5, Masaaki Fujii1,2,5 |
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15:25-17:05
| 3P013 | Development of a highly-sensitive (e,2e) electron momentum spectroscopy apparatus (Department of Chemistry, School of Science, Tokyo Institute of Technology1,Institute of Multidisciplinary Research for Advanced Materials, Tohoku University2) *Takumi Sato1, Akane Kurosu1, Tatsushi Hasegawa1, Masahiko Takahashi2, Yasuhiro Ohshima1, Masakazu Yamazaki1 |
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15:25-17:05
| 3P014 | Photodissociation dynamics study of N,N-dimethylformamide at 213 nm (Grad. Sch. Adv. Sci. Eng., Hiroshima Univ.) *Momiji Karino, Ryo Shinohara, Kosuke Inoue, Katsuyoshi Yamasaki, Hiroshi Kohguchi |
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[Solid phase]
15:25-17:05
| 3P015 | Synthesis of squaramide-substituted tetrathiafulvalene derivatives and their interaction with transition metal ions (Graduate School of Science and Engineering, University of Toyama) *Ryo Yoshimoto, Hitomi Ura, Akira Miyazaki |
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15:25-17:05
| 3P016 | Synthesis and physical properties of molecular conductors based on cyclohepteno-TTP derivatives (Graduate School of Science and Engineering, Ehime University1,Research Unit for Materials Development for Efficient Utilization and Storage of Energy, Ehime University2) *Shota Aono1, Takashi Shirahata1,2, Yohji Misaki1,2 |
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15:25-17:05
| 3P017 | Synthesis, structures, and physical properties of hydrogen-bonded charge transfer complexes consisting of a phenol-fused TTF and various electron acceptor molecules (Faculty of Advanced Science and Technology, Kumamoto University1,Graduate School of Engineering Science, Osaka University2,The Institute for Solid State Physics, The University of Tokyo3,Graduate School of Engineering, Tohoku University4,Institute of Multidisciplinary Research for Advanced Materials, Tohoku University5) *Yuya Fujii1, Shuichi Suzuki2, Shun Dekura3,4,5, Hatsumi Mori3, Akira Ueda1 |
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15:25-17:05
| 3P018 | Synthesis and crystal structure of molecular conductor (ImH)[H(etdc)]2 with strong hydrogen bonding (College of Humanities and Sciences, Nihon Univ.) *Shogo Tanaka, Hajime Kamebuchi, Biao Zhou |
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15:25-17:05
| 3P019 | 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, Akikazu Nakai1, Manabu Ishikawa1, Akihiro Otsuka1,2, Yoshiaki Nakano1,2 |
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15:25-17:05
| 3P020 | Fabrication of mixed crystals for chemical carrier doping of a Mott insulator (Graduate School of Science and Technology, Kumamoto Univ.1,Graduate School of Science, Osaka Univ.2,Faculty of Advanced Science and Technology, Kumamoto Univ.3) *Yurie Ogata1, Hiroshi Murakawa2, Noriaki Hanasaki2, Masaki Matsuda3 |
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15:25-17:05
| 3P021 | Crystal structures of benzenehexathiol and its disulfide dimers (Graduate School of Science, Tohoku Univ.1,Graduate School of Engineering, Nagoya Univ.2) *Yuta Chiba1, Tappei Tanabe1, Kazuma Koizumi1, Ryojun Toyoda1, Hiroaki Iguchi2, Shinya Takaishi1, Ryota Sakamoto1 |
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15:25-17:05
| 3P022 | Anisotropic carrier-transport properties of d/π-conjugated ambipolar semiconductors with two-dimensional electronic structures (ISSP, the Univ. of Tokyo1,AIST2,Faculty of Science, Tokyo Univ. of Science3) *Masatoshi Ito1, Tomoko Fujino1, Toshiki Higashino2, Mafumi Hishida3, Hatsumi Mori1 |
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15:25-17:05
| 3P023 | Synthesis and systematic comparison of the ionic conductivity of anionic metal-organic frameworks including magnesium ions (Graduate School of Science, Tokyo Univ. Sci.) *Shintaro Niwa, Masaaki Sadakiyo |
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15:25-17:05
| 3P024 | Verification of the mechanism of guest-induced magnesium ion conduction in large-sized pores of Metal–organic frameworks (Graduate School of Science, Tokyo University of Science) *Takahiro Erikawa, Masaaki Sadakiyo |
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15:25-17:05
| 3P025 | Synthesis and Ionic Conductivity of Metal–Organic Frameworks Including Tetravalent Ions in the Pores (Graduate School of Science, Tokyo University of Science1) *Mitsuki Kabaya, Masaaki Sadakiyo |
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15:25-17:05
| 3P026 | Spin crossover behavior of Iron (Ⅲ) complexes with halogen-substituted azobisphenolate ligands (Graduate School of Science, Kobe University1,Research Facility Center for Science and Technology, Kobe University2,Molecular Photoscience Research Center, Kobe University3) *Mai Hirota1, Kazuyuki Takahashi1, Takahiro Sakurai2, Hitoshi Ohta3 |
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15:25-17:05
| 3P027 | Chemical Modification of Spin-Crossover Complex [Mn(taa)] (Research Center for Thermal and Entropic Science, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan1,Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan2) *Sujitra Tunsrichon1, Hiroyasu Ishibashi1, Takamitsu Fukuda2, Yuji Miyazaki1, Motohiro Nakano1 |
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[Surface/Interface]
15:25-17:05
| 3P028 | Comparison of the charged states of ferrocene-terminated self-assembled monolayers in electrochemical and vacuum environments (Faculty of Engineering, Univ. of Tokyo1,RIKEN2) *Takahide Miyamoto1, Yasuyuki Yokota2, Yousoo Kim1,2 |
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15:25-17:05
| 3P029 | Theoretical Study on the Mechanism of Free Carrier Generation in BTA Acceptor Non-Fullerene Organic Solar Cells (Graduate School of Science, Japan Woman's Univ.) *Yuzuka Minami, Sumire Ikeyama, Azusa Muraoka |
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15:25-17:05
| 3P030 | In-situ IV-SFG studies on the electrolyte of Na[FSA]-[P13][FSA] at Pt electrode interface (School of Materials and Chemical Technology,Tokyo Tech1,Department of Materials & Life Science, Sophia university2) *Kejia Zhang1, Takashi Iwahashi1, Yukio Ouchi1, Masahiro Fujita2 |
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15:25-17:05
| 3P031 | First-principles calculations of defect structures in Sn perovskite solar cell materials (Department of Mathematics, Physics and Computer Science, Japan Women's Univ.1,Graduate School of Science, Japan Women's Univ.2,Graduate School of Nanobioscience, Yokohama City Univ.3) *Mai Otake1, Suzune Omori2, Masanori Kaneko3, Koichi Yamashita3, Azusa Muraoka1,2 |
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15:25-17:05
| 3P032 | Control of oxygen evolution reaction by using micro-structured electrodes (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2) *Kazuma Kobashigawa1, Daiki Ashizawa1, Tomohiro Fukushima2, Kei Murakoshi2 |
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15:25-17:05
| 3P033 | Theoretical Study on the Oxygen Evolution Reaction in a Cobalt Oxide Cubane Clusters (Graduate School of Science, Japan Women's Univ.1,Graduate School of Nanobioscience, Yokohama City University2) *Narumi Fujiwara1, Koichi Yamashita2, Azusa Muraoka1 |
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15:25-17:05
| 3P034 | Evaluation of structure dependence of hydrogen evolution reaction at micro-structured electrodes. (School of Science, Hokkaido Univ.1,Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.2,Faculty of Science, Hokkaido Univ.3) *Itsuki Abe1, Daiki Ashizawa2, Daiki Sato2, Kazuma Kobashigawa2, Tomohiro Fukushima3, Kei Murakoshi3 |
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15:25-17:05
| 3P035 | A theoretical simulation of the oxygen reduction reaction with constant bias potential at water/Pt interface (CCS, Univ. of Tukuba) *Taisuke Hasegawa, Satoshi Hagiwara, Minoru Otani |
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15:25-17:05
| 3P036 | Spectroscopic investigation of vibrational polariton of water in micro-structured electrode (School of Science, Hokkaido Univ.1,Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.2,Faculty of Science, Hokkaido Univ.3) *Yui Itakura1, Daiki Ashizawa2, Soushi Yoshimitsu2, Tomohiro Fukushima3, Kei Murakoshi3 |
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15:25-17:05
| 3P037 | Potential dependent behavior of Li+ ion in the electric double layer at ionic liquid / graphite electrode interface by MD calculation (Osaka University, Graduate School of Engineering Science1,Graduate School of Engineering Osaka University2) *Shota Tarui1, Yoshitada Morikawa2, Kenichi Fukui1 |
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15:25-17:05
| 3P038 | Evaluation of catalytic activity of nanostructured electrodes in oxygen evolution reaction. (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2) *Taro Saito1, Ryouji Suzuki1, Kenko Tsuchimoto1, Daiki Sato1, Tomohiro Fukushima2, Kei Murakoshi2 |
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[Biomolecules]
15:25-17:05
| 3P039 | Computational analysis of the bioluminescence mechanism of ancestral fireflies (Graduate School of Engineering, Chiba Institute of Technology.) *Souta Obote, Norifumi Yamamoto |
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15:25-17:05
| 3P040 | Introduction of proteins into cells using microinjection and observation of droplets formed in the cells (Faculty of Pharmaceutical Sciences, Tohoku University1,Graduate School of Pharmaceutical Sciences, Tohoku University2,JST PRESTO3) *Yoko Nakayama1, Ryuta Kubomi2, Shinji Kajimoto1,2,3, Takakazu Nakabayashi1,2 |
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15:25-17:05
| 3P041 | A quantum chemical study on the Anti-SARS-CoV-2 activity of TMPRSS2 inhibitors (Graduate School of Science, Nagoya Univ.1,WPI-ITbM2) *Akihiro Kondo1, J. kazuhiro Fujimoto1,2, Takeshi Yanai1,2 |
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15:25-17:05
| 3P042 | Elucidation of the proton transport mechanism of sodium ion/ proton compatible light-driven ion pumping rhodopsin KR2 (Dep. Eng., Nagoya Inst. Tech.1,Optobiotech., Nagoya Inst. Tech.2) *Yuki Ichikawa1, Shoko Hososhima1,2, Rei Abe-yoshizumi1,2, Satoshi Tsunoda1,2, Kandori Hideki1,2, Yuji Furutani1,2 |
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15:25-17:05
| 3P043 | Development of a label-free measurement method for intracellular temperature distribution by integrating Raman imaging and deep learning (Graduate School of Pharmaceutical Sciences, Tohoku Univ.1,JST PRESTO2) *Hiroaki Takahashi1, Shinji Kajimoto1,2, Takakazu Nakabayashi1 |
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15:25-17:05
| 3P044 | Photochemical properties of uridine derivative substituted by a thienylethynyl group (Graduate School of Science and Engineering Aoyama Gakuin Univ.) *Rui Nakano, Wataru Kashihara, Tadashi Suzuki, Rin Satou |
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15:25-17:05
| 3P045 | Computational Analysis on the Bioluminescence Mechanism of an Artificial Luminescent Substrate Modeled after Fireflies (Graduate School of Engineering, Chiba Institute of Technology.1,Gunma University2) *Masaya Sakuma1, Norihumi Yamamoto1, Miyabi Hiyama2 |
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15:25-17:05
| 3P046 | The study on structural changes of the retinal chromophore during photoreaction of light- gated anion channel rhodopsin GtACR1 (The Institute for Solid State Physics, The University of Tokyo1,Komaba Institute for Scinece, The University of Tokyo2,Graduate School of Science and Technology, Gunma University3) Keisei Shibata1, *Yuma Kawasaki1, Takaramoto Shunki1, Seiya Watabe2, Masahiro Fukuda2, Ryohei Ono1,3, Hideaki Kato2, Hidefumi Akiyama1, Keiichi Inoue1 |
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15:25-17:05
| 3P047 | Ground State Destabilization hypothesis on enzymatic catalysis: A case study of GH11-xylanase (AIST1,ORNL2) *Toyokazu Ishida1, Jerry Parks2, Jeremy Smith2 |
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15:25-17:05
| 3P048 | β-helix protein characterized by multiplex CARS microspectroscopy (Graduate School of Science, Kyushu Univ.1,Technology Management, Nichirei Corporation.2) *Ryo Sakamoto1, Ryosuke Oketani1, Hirotaka Ishii2, Hideaki Kano1 |
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[Liquid phase]
15:25-17:05
| 3P049 | Ultrafast Dynamics of Vibrational Polariton States observed with Non-linear Raman Scattering (NAIST Materials) *Joel Nishiuchi, Garrek Stemo, Sota Kitade, Hiroyuki Katsuki |
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15:25-17:05
| 3P050 | Investigation of the mechanism of vibronic interactions in resonance hyper-Raman scattering of centrosymmetric molecules (Graduate School of Arts and Sciences, The University of Tokyo) *Shuta Sawatari, Masanari Okuno |
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15:25-17:05
| 3P051 | Magnetic circular dichroism temperature dependence of porphyrin-cerium sandwich complexes for the purpose of study of 5f-π interaction (Graduate School of Science, Osaka Univ.) *Shuho Hamano, Santria Anas, Naoto Ishikawa |
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15:25-17:05
| 3P052 | J-L interaction in systems with rare-earth ion coordinated to the outside of phthalocyanine (Osaka University School of Science, Graduate School of Science) *Ryuto Furubo, Nanako Kunihiro, Santria Anas, Naoto Ishikawa |
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15:25-17:05
| 3P053 | Rapid-scan resonant two-dimensional Raman spectroscopy of excited states (Research Center of Integrative Molecular Systems, Institute for Molecular Science1,Graduate Institute for Advanced Studies, SOKENDAI2) Yusuke Yoneda1,2, *Hikaru Kuramochi1,2 |
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15:25-17:05
| 3P054 | Modulation of the ionic conductivity of water under vibrational strong coupling (School of Science, Hokkaido Univ.1,Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.2,Faculty of Science, Hokkaido Univ.3) *Hirotaka Motokawa1, Soushi Yoshimitu2, Tomohiro Fukushima3, Kei Murakoshi3 |
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15:25-17:05
| 3P055 | Quantitative analysis of intracellular distribution of poorly water soluble drugs by Raman imaging (Graduate School of Pharmaceutical Sciences, Tohoku Univ.) *Keisuke Koga, Lisa Kageyama, Yuta Yoshizaki, Takakazu Nakabayashi, Tomohiro Konno |
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15:25-17:05
| 3P056 | Development of a Novel Nonlinear Raman Spectroscopy: Coherent Anti-Stokes Hyper-Raman Scattering (CAHRS) Spectroscopy (Graduate School of Arts and Sciences, The University of Tokyo) *Kazuki Inoue, Masanari Okuno |
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15:25-17:05
| 3P057 | Observation of an excited state of [2.2]paracyclophane in solution by picosecond time-resolved infrared spectroscopy (Graduate School of Sci. and Eng. Aoyama Gakuin Univ.) *Rio Kawabe, Rintaro Shimada, Akira Sakamoto |
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[Clusters/particles/nanostructures]
15:25-17:05
| 3P058 | Molecular Dynamics Simulations for Analysis of Substituent Effects in Self-Assembled Gear-Shaped Amphiphile Molecules with/without Methyl Groups (Graduate School of Science, Yokohama City Univ.1,Graduate School of Arts and Science, The Univ. of Tokyo2) *Moe Murata1, Osamu Kobayashi1, Shuichi Hiraoka2, Tomomi Shimazaki1, Masanori Tachikawa1 |
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15:25-17:05
| 3P059 | Solvation environment of solutes dissolved in a single levitated microdroplet (Graduate School of Science, Osaka Metropolitan Univ.1,Graduate School of Science, Osaka City Univ.2) *Kaname Nishikawa1, Motoya Sano2, Tomoyuki Yatsuhashi1, Kenji Sakota1 |
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15:25-17:05
| 3P060 | Single-particle translocation dynamics in nanopores under high viscosity (Osaka Univ.1,Osaka Univ.2) *Taiga Kawaguchi1,2, Makusu Tsutsui2, Ituyai Ryou2, Masateru Taniguchi2 |
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15:25-17:05
| 3P061 | Photoelectron imaging of cluster anions with a silver cage encapsulating a group 5 metal atom, M@Ag12− : identification of icosahedral structures and visualization of superatomic orbitals (Faculty of Science, Kyushu University) *Yuta Suzuki, Kazuaki Matsumoto, Rin Nomi, Tasuku Nishizato, Masato Yamaguchi, Masashi Arakawa, Takuya Horio, Akira Terasaki |
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15:25-17:05
| 3P062 | Synthesis of Multishell AuAg Bimetallic Nanoparticles and Hollow Nanoparticles (Department of Chemistry, Toho University) *Riku Yamanaka, Toshiki Sugai |
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15:25-17:05
| 3P063 | Theoretical study on the substituent effect of sumanene derivatives in stacked structures (Graduate School of Science, Japan Women’s Univ.1,Graduate School of Engineering, Osaka Univ.2) *Yuika Baba1, Hidehiro Sakurai2, Azusa Muraoka1 |
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15:25-17:05
| 3P064 | Binding forms and desorption processes of water molecules in hydrated aluminum oxide clusters studied by thermal desorption spectrometry (Grad. Sch. of Arts & Sci., The Univ. of Tokyo) *Guangxuan Yang, Toshiaki Nagata, Ken Miyajima, Fumitaka Mafune |
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15:25-17:05
| 3P065 | Surface-enhanced infrared absorption spectroscopy of diglycolamide complexes with lanthanide ions: correlation between infrared spectra and solvent extraction efficiency (Graduate School of Advanced Science and Engineering, Hiroshima University) *Kosuke Okudera, Satoru Muramatsu, Yoshiya Inokuchi |
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15:25-17:05
| 3P066 | Gas phase fluorescence spectroscopy of biomolecular ions produced by IR-laser ablation of droplet beam (Grad. Sch. of Sci., Gakushuin Univ.) *Hanako Mizumura, Kenichi Okutsu, Jun-ya Kohno |
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[Theory/Calculation]
15:25-17:05
| 3P067 | Theoretical analysis of cis-trans photoisomerization of lycopene (Graduate School of Engineering, Chiba Institute of Technology.1,Meijo Univ2) *Naoya Miyakawa1, Masaki Honda2, Norifumi Yamamoto1 |
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15:25-17:05
| 3P068 | Non-adiabatic molecular dynamics for inter-term crossing processes in spiro-adamantyl-1,2-dioxetanone (Graduate School of Science and Technology, Sophia Univ.1,Graduate School of Science and Technology, Saitama Univ.2) *Hiroyo Araiso1, Tatsuhiro Murakami2, Shinkoh Nambu1 |
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15:25-17:05
| 3P069 | Productive Large Scale DFT Calculations on the Fugaku Supercomputer (RIKEN R-CCS1,CEA Grenoble2) *William Dawson1, Luigi Genovese2, Takahito Nakajima1 |
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15:25-17:05
| 3P070 | Study of canonical molecular orbital calculation analysis based on orbital overlap method in protein (Institute of Industrial Science, the University of Tokyo1,School of Engineering, the University of Tokyo2) *Toshiyuki Hirano1, Haojie Zheng2, Fumitoshi Sato1 |
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15:25-17:05
| 3P071 | Component analysis of the reaction free energy profile of the peptide bond cleavage reaction by trypsin (Graduate School of Science, OMU1,RIMED,OMU2) *Saki Morimoto1, Yuki Mitsuta1,2, Toshio Asada1,2 |
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15:25-17:05
| 3P072 | Theoretical study of dimethylallyltryptophan synthase by automated reaction path search method (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,ICReDD, Hokkaido Univ.2,Faculty of Science, Hokkaido Univ.3,JST-ERATO4,National Institute for Materials Science5) *Kenta Iijima1, Kimichi Suzuki2,3,4, Satoshi Maeda2,3,4,5 |
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15:25-17:05
| 3P073 | Theoretical study on the effect of surrounding environment on P-cluster activity center of nitrogenase (Graduate School of Engineering Science, Osaka University1,QIQB, Osaka University2,RCSEC, Osaka University3,ICS-OTRI, Osaka University4,SRN-OTRI, Osaka University5) *Kazuki Honjo1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 |
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15:25-17:05
| 3P074 | Theoretical analysis of inhibition mechanism by covalent-type inhibitor N3 against SARS-CoV-2 Mpro (Graduate School of Science, OMU1,RIMED, OMU2) *Ryota Ozawa1, Yuki Mitsuta1,2, Toshio Asada1,2 |
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15:25-17:05
| 3P075 | Mechanistic Insights into the Role of Cyclodextrin in the Regioselective Radical C–H Trifluoromethylation of Aromatic Compounds (Institute for Materials Chemistry and Engineering, Kyushu Univ.1,Interdisciplinary Graduate School of Engineering Science, Kyushu Univ.2) *Kyohei Kawashima1, Yoichiro Kuninobu1,2, Toshifumi Mori1,2 |
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15:25-17:05
| 3P076 | Computations and Analysis of Magnetic Response Properties of Stacked Dimers of Antiaromatic Molecules. (Graduate School of Engineering Science, Osaka University,1,QIQB, Osaka University2,RCSEC, Osaka University3,ICS-OTRI, Osaka University4,CSRN, Osaka University5) *Ryota Sugimori1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 |
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15:25-17:05
| 3P077 | Theoretical study of sulfite reduction on a ruthenium complexes based on DFT calculations (Institute for Material Chemistry and Engineering, Kyushu Univ.1,Graduate School of Engineering, Nagasaki Univ.2) *Yusuke Tsuruta1, Taiji Nakamura1, Motoki Yamada2, Yasuhiro Arikawa2, Kazunari Yoshizawa1 |
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15:25-17:05
| 3P078 | Theoretical study of reduction of NO to N2O by a copper complex and a role of proton-donating ligand (IMCE, Kyushu Univ.) *Ryoga Toyoshima, Yohei Kametani, Yoshihito Shiota, Kazunari Yoshizawa |
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15:25-17:05
| 3P079 | Quantum Chemical Study of Ruthenium-Catalyzed Ammonia Oxidation Reaction (Faculty of Pharmaceutical Sciences, Toho Univ.1,School of Engineering, The Univ. of Tokyo2) *Ken Sakata1, Naomi Kanazawa1, Takeshi Yoshikawa1, Tasuku Yano1, Yoshiaki Nishibayashi2 |
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15:25-17:05
| 3P080 | Identification of active catalytic species in solution via XANES spectrum simulation of Ni complexes (Grad. Sch. of Sci., Tokyo Met. Univ.) *Takahiro Kuroda, Naoki Nakatani, Soichi Kikkawa, Seiji Yamazoe, Kotohiro Nomura |
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15:25-17:05
| 3P081 | Orbital-Free QM/MM Simulation Combined with a Theory of Solutions and Free Energy Analyses (Graduate School of Science, Tohoku Univ.) *Hideaki Takahashi |
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15:25-17:05
| 3P082 | Theoretical study on hydrogen-bonded structures near chromophore of green fluorescent protein using first-principles calculations (Graduate School of Nanobioscience, Yokohama City Univ.) *Mio Takakuwa, Tomomi Shimazaki, Masanori Tachikawa, Yukiumi Kita |
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15:25-17:05
| 3P083 | Relativistic electronic structure of lead perchlorate and lead nitrate in aqueous solution (Graduate School of Informatics and Engineering, UEC) *Yoshimitsu Asakura, Daisuke Kuwahara |
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15:25-17:05
| 3P084 | Characterizing reaction coordinates of transition path in complex molecular systems: Deep learning approach (Graduate School of Engineering Science, Osaka University1,Institute of Molecular Science2,Institute for Materials Chemistry and Engineering, Kyushu University3) *Kazushi Okada1, Takuma Kikutsuji1, Kei-ichi Okazaki2, Toshifumi Mori3, Kang Kim1, Nobuyuki Matubayasi1 |
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15:25-17:05
| 3P085 | Revealing the hidden dynamics of confined water in acrylate polymers: insights from hydrogen-bond lifetime analysis (Graduate School of Engineering Science, Osaka University1,Department of Information and Computer Engineering, National Institute of Technology, Toyota College2) *Kokoro Shikata1, Takuma Kikutsuji1, Nobuhiro Yasoshima1,2, Kang Kim1, Nobuyuki Matsubayashi1 |
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15:25-17:05
| 3P086 | Effects of nuclear quantum nature on nucleobase pairing: a nuclear-electronic orbital study (Chuo Univ.) *Kohei Motoki, Hirotoshi Mori |
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15:25-17:05
| 3P087 | The relationship of surface tension and the calculation of interface dielectric constant with MD simulation (Graduate School of Science, Tohoku Univ.) *Yuki Adachi, Tomonori Hirano, Akihiro Morita |
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15:25-17:05
| 3P088 | Development of an efficient analysis method for association kinetics based on projection operator theory (Graduate School of Engineering Science, Osaka Univ.) *Yusei Maruyama, Yuya Matsubara, Ren Masayama, Kento Kasahara, Nobuyuki Matubayasi |
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15:25-17:05
| 3P089 | Advancements in cat-GRRM/MC/MD: A Study on Molecular Catalysis Effects in Epoxy Resin Simulations (Department of Chemistry, Tohoku Univ1,Institute of Fluid Science, Tohoku Univ2) *Yingxiao Xi1, Hironobu Fukuzawa1, Shoji Fukunaga1, Gota Kikugawa2, Naoki Kishimoto1 |
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15:25-17:05
| 3P090 | Analysis of the contribution of higher-order spin-orbit coupling to efficient intersystem crossing (Graduate School of Science, Kyushu Univ.) *Masahiro Sakamoto, Satoshi Suzuki, Haruyuki Nakano |
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15:25-17:05
| 3P091 | Theoretical study on open-shell characters of one-dimensional aggregates of diradical molecules (Graduate School of Engineering Science, Osaka University1,Quantum Information and Quantum Biology (QIQB), Osaka University2,Innovative Catalysis Science Division Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), Osaka University3,Reseach Center for Solar Energy Chemistry (RCSEC), Osaka University4,Spintronics Research Network Division Institute for Open and Transdisciplinary Research Initiatives (SRNOTRI), Osaka University5) *Wataru Yoshida1, Hajime Miyamoto1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 |
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15:25-17:05
| 3P092 | Development of divide-and-conquer method using orbital level shift by pair-excited perturbative selection (Graduate School of ASE. Waseda Univ.1,Phar Toho Univ.2,WISE. Waseda Univ.3) *Rei Oshima1, Chinami Takashima1, Kazuki Tajima1, Takeshi Yoshikawa2,3, Hiromi Nakai1,3 |
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