Wednesday, September 10 (13:30 - 15:05)
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.
Room P
[Gas phase]
13:30-15:05
| 2P001 | Measurement of cavity transmission spectra to study on gas-phase vibrational polaritons (Grad. Sch. Integr. Sci. Technol., Shizuoka Univ.1,Dept. Chem., Fac. Sci., Shizuoka Univ.2) *Kaichi Miyashita1, Yuma Oyaide1, Taiki Furukawa1, Eiyu Mitsukawa1, Yoshiteru Matsumoto2 |
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13:30-15:05
| 2P002 | Millimeter-wave spectroscopy of Hydantoin in the vibrationally excited states (School of Science, TOHO Univ.1,School of Science, TOYAMA Univ.2) *Haruto Ishii1, Riku Makino1, Hiroyuki Ozeki1, Kaori Kobayashi2 |
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13:30-15:05
| 2P003 | Recoil-frame angular distribution of laser tunneling electrons from spin-orbit state resolved CH3I (Grad. Sc. Sci., Nagoya Univ.1,RCMS, Nagoya Univ.2) *Joe Yazawa1, Takato Yoshino1, Tomohide Uchida1, Akiyoshi Hishikawa1,2 |
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13:30-15:05
| 2P004 | Chiral recognition using molecular orientation and coulomb explosion imaging (School of Science, Science Tokyo) *Shunsuke Kataoka, Masaaki Nakamura, Yasuhiro Ohshima |
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13:30-15:05
| 2P005 | Observation of π→H Ar atom migration in resorcinol-Arn (n =1, 2) clusters by the MATI-IR spectroscopy (Department of Chemistry, Faculty of Science, Ochanomizu University) Yumeno Higo, *Mitsuhiko Miyazaki |
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13:30-15:05
| 2P006 | Infrared spectroscopy of H+(methanol)n-X(X = acetone, dimethylether): influence of proton affinity on cyclization of hydrogen bond networks (Graduate School of Science Tohoku Univ.) *Hisaki Ansai, Kohei Chiba, Asuka Fujii |
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13:30-15:05
| 2P007 | Ion imaging study on solvation effects in the photodissociation dynamics of I2− (Graduate School of Science, Tohoku Univ.1,Faculty of Education, Hokkaido University of Education2) *Takumi Koshiba1, Yu Watabe1, Manabu Kanno1, Keijiro Ohshimo2, Fuminori Misaizu1 |
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13:30-15:05
| 2P008 | Effect of differences in hydration structures on the electronic excited states in hydrated phenanthridine clusters (Graduate School of Science, Fukuoka University) *Yuji Yamada, Miran Harada, Nanako Saito, Yoshinori Nibu |
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13:30-15:05
| 2P009 | Observation of structural changes in the microscopic hydrogen bond network of hydrated phenol cations at cold temperatures (Graduate School of Science, Kitasato Univ.1,School of Science, Kitasato Univ.2) *Guanlin Zhao1, Yu Sakaue1, Shoma Hoshino2, Haruki Ishikawa2 |
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13:30-15:05
| 2P010 | Cold ion trap infrared spectroscopy of methanol clusters of protonated benzocaine -Solvent dependence of proton transfer- (Sch. Sci., Science Tokyo.1,TU Berlin2,RDI, Chuo Univ.3,Lab. Chem. Life Sci., Science Tokyo .4) *Miyu Yamada1, Keisuke Hirata1, Otto Dopfer2, Masaaki Fujii3,4, Shun-ichi Ishiuchi1 |
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13:30-15:05
| 2P011 | Synthesis and quantum chemical calculations of nitrogen fixation catalysts toward cold gas-phase spectroscopy of catalytic intermediates (Graduate School of Advanced Science and Engineering, Hiroshima Univ.1,National Institutes for Quantum Science and Technology2) *Hiroto Sakane1, Satoru Muramatsu1, Kimio Yoshimura2, Tsutomu Mizuta1, Morihisa Saeki2, Yoshiya Inokuchi1 |
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13:30-15:05
| 2P012 | Reaction path networks and dynamically hidden reaction pathways (Grad. Sch. Chem. Sci. Eng., Hokkaido Univ.1,Fac. Sci., Hokkaido Univ.2,Fac. Arts Sci., Kyushu Univ.3,Dep. Mol. Mat. Sci., Kyushu Univ.4,WPI-ICReDD, Hokkaido Univ.5) *Ryuto Kambara1, Takuro Tsutsumi2, Kenji Furuya3,4, Tetsuya Taketsugu2,5 |
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13:30-15:05
| 2P013 | Pathway selectivity in intramolecular cycloaddition reactions involving post-transition state bifurcations (Grad. Sch. Sci. Eng., Saitama Univ.1,Fac. Sci., Saitama Univ.2) *Daiki Hayashi1, Shoto Nakagawa1, Hayato Matsubuchi1, Yuki Sasaki1, Daichi Okamoto2, Aoi Noguchi2, Toshiyuki Takayanagi1,2 |
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[Clusters]
13:30-15:05
| 2P014 | Structural Effects of Copper Nanoclusters in the Electrochemical Nitrate Reduction Reaction for Ammonia Synthesis (Graduate School of Science, Tohoku University1,Institute of Multidisciplinary Research for Advanced Materials, Tohoku University2) *Shiho Tomihari1, Maho Kamiyama1, Tokuhisa Kawawaki2, Yuichi Negishi2 |
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13:30-15:05
| 2P015 | Localized Surface Plasmon Resonances of Size-Selected Alloy Nanoclusters on Organic Substrates (Faculty of Science and Technology, Keio University1,Faculty of Liberal Arts, The Open University of Japan2) *Miwa Tokita1, Tomoya Inoue1, Tomokazu Yasuike2, Atsushi Nakajima1 |
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13:30-15:05
| 2P016 | Significant enhancement of sensitization properties in Ag29 clusters via ligand-mediated triplet excitons and their application in photon upconversion (Dept. of Chemistry, College of Science, Rikkyo Univ.1,Dept. of Chemistry, Faculty of Science, Shizuoka Univ.2) *Yudai Miura1, Ryuichi Oyaizu2, Takumi Yoshinami2, Kenji Kobayashi2, Masaaki Mitsui1 |
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13:30-15:05
| 2P017 | Probing the Effect of Phonons in Charge Carrier Dynamics of All Inorganic and Hybrid Perovskite Nanocrystals (Kobe University1,Indian Institute of Technology Bombay2) *Prajit kumar Singha1,2, Kaoru Ohta1, Ankit Kumar2, Anindya Datta2, Keisuke Tominaga1 |
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13:30-15:05
| 2P018 | Elucidation of the generation mechanism of multiorder stimulated Raman scattering from droplets by temporal waveform analysis and polarization dependence (Grad. Sci. of Sch. Gakushuin Univ.) *Ruiji Kataoka, Jun-ya Kohno |
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13:30-15:05
| 2P019 | Atomically-precise synthesis of gold-palladium nanoclusters with ultrafine microreactor (Fac. Sci. Keio Univ.1,Shibaura Machine Co., Ltd., Japan2) *Kurinosuke Moriyama1, Kenji Urabe1, Hidenari Takemoto1, Katsutoshi Tanaka2, Atsushi Nakajima1 |
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13:30-15:05
| 2P020 | Homogeneous catalytic performance of diphosphine-protected Au13 clusters for hydroamination of terminal alkynes (Graduate School of Science of the Univ. of Tokyo) *Shen Wu, Shinjiro Takano, Tatsuya Tsukuda |
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13:30-15:05
| 2P021 | Temperature dependence of IR emission intensity of C60 and coronene (Graduate School of Science and Engineering, Kindai University) *Keito Morimoto, Yuya Ikeda, Kanta Masuda, Tomonari Wakabayashi |
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13:30-15:05
| 2P022 | Nanoscale photochemical reactions of UV-curable resin induced by localized surface plasmon resonance and upconversion in gold nanoparticle dimers. (Department of Chemistry, Toho Univ.) *Teppei Hirai, Toshiki Sugai |
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[Solid phase]
13:30-15:05
| 2P023 | Dielectric behavior and valence tautomerism in heterometallic dinuclear complexes (Okayama Univ. of Sci.1,IMCE, Kyusyu Univ.2) *Shimon Ikenaga1, Osamu Sato2, Kaoru Yamamoto1 |
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13:30-15:05
| 2P024 | Structural study on RbAg4I5 (Chukyo Univ.1,Ishikawa Pref. Univ.2) *Shuta Tahara1, Hironori Shimakura2 |
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13:30-15:05
| 2P025 | Insulator-metal transition induced by band-filling modulation in lithium phthalocyanine-based Mott insulators (Graduate School of Science and Technology, Kumamoto Univ.1,Faculty of Advanced Science and Technology, Kumamoto Univ.2,Institute of Multidisciplinary Research for Advanced Materials, Tohoku Univ.3) *Mayu Kaneko1, Kiyonori Takahashi2, Tetsu Sato3, Tomoyuki Akutagawa3, Masaki Matsuda2 |
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13:30-15:05
| 2P026 | Theoretical study on the mechanism of water isotope separation using a porous coordination polymer (Graduate School of Science, Yamagata Univ.1,Chinese Academy of Sciences2,iCeMS, Kyoto Univ.3) *Shuma Ito1, Zheng Jia-jia2, Shigeyoshi Sakaki3, Hideo Ando1 |
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13:30-15:05
| 2P027 | New molecular-based magnetic material with bis-EDOT and TTF derivatives as ligands (Graduate School of Science, Meisei Univ.1,Graduate School of Material Science, Josai Univ.2,Faculty of Science Division I, Tokyo Univ. of Science3) *Hikaru Yasuda1, Itsuki Koyanagi1, Motoko Akita2, Masaya Enomoto3, Junichi Nishijo1 |
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13:30-15:05
| 2P028 | Ionic Dynamics in Solid–Liquid Mesophases of Tetraalkylphosphonium Salts (Graduate school of nanobiosci., YCU) *Yuta Takahashi, Hisashi Honda |
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13:30-15:05
| 2P029 | Engineering 3d coordination environments in covalent organic frameworks for sustainable nitrate conversion toward greener ammonia (Graduate School of Science, Tohoku Univ.1,Institute of Multidisciplinary Research for Advanced Materials, Tohoku Univ.2) *Kohki Sasaki1, Tsukasa Irie2, Mika Nozaki1, Ayumu Kondo1, Tokuhisa Kawawaki2, Saikat Das2, Yuichi Negishi2 |
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13:30-15:05
| 2P030 | Temperature dependence of magnetic susceptibility of Dirac electrons in BETS-trihalide salts (Graduate School of Science and Engineering, Ehime University1,E-USE, Ehime University2,GRC, Ehime University3) *Sakura Hiramoto1, Kensuke Konishi1,2, Toshio Naito1,2,3 |
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13:30-15:05
| 2P031 | Evaluation of the lasing behavior of π-conjugated polymers under cavity strong coupling (Osaka University Graduate School/School of Engineering Science1,Research Institute for Electronic Science Hokkaido University2,Institute for Molecular Science3) *Yutaka Arakawa1, Keita Abe2, Kenji Hirai2, Hiroshi Uji-i2, Syoji Ito1, Hikaru Kuramochi1,3, Hikaru Sotome1 |
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13:30-15:05
| 2P032 | Preparations and electrical properties of Ni(dmit)2 crystals featuring a pseudo-rotaxane structure with Bis(2-chloroethyl)ammonium and Dibenzo[24]crown-8 (Graduate School of Advanced Science and Engineering, Hiroshima Univ.1,Graduate School of Environmental Science, Hokkaido Univ.2,CResCent, Hiroshima Univ.3,PRESTO, JST4) *Shungo Tanaka1, Mamiko Horikawa2, Masato Haneda1, Chisato Kato1, Jun Manabe1, Takayoshi Nakamura1, Sadafumi Nishihara1,3,4 |
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13:30-15:05
| 2P033 | Dielectric and thermal properties of metal-bridged multidimensional {V18O42} frameworks (Graduate School of Science and Technology for Innovation, Yamaguchi Univ.) *Rikuto Wada, Daiki Matsumoto, Atsuko Masuya-suzuki, Ryo Tsunashima |
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13:30-15:05
| 2P034 | Proton conductivity of imidazole-modified chitosan (Graduate School of Frontier Science Initiative, Kanazawa University1,Nanomaterials Research Institute, Kanazawa University2,Graduate School of Natural Science and Technology, Kanazawa University3) *Masaki Okamoto1, Shogo Amemori1,2,3, Yasuhiro Shigeta2,3, Takuya Kurihara3, Tomonori Ida3, Motohiro Mizuno1,2,3 |
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13:30-15:05
| 2P035 | Composition dependence of metal-free perovskite solid solution (H2dabco, H2hmta)NH4X3 crystallized by mechanochemical method (Graduate School of Sciences and Technology for Innovation, Yamaguchi Univ.) *Jumpei Moriguchi, Atsuko Masuya-suzuki, Ryo Tsunashima |
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13:30-15:05
| 2P036 | Structural and Physical Property Analysis of Hydrogen-Bonded Chain Crystals Using Machine Learning Potentials (Gifu Univ.1,ENEOS Corporation2,Science Tokyo3,Yokohama City Univ.4) *Hikaru Tanaka1, Yuki Oba2, Kazuaki Kuwahata3, Masanori Tachikawa4, Taro Udagawa1 |
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13:30-15:05
| 2P037 | Design and synthesis of tetrahedral tetranuclear iron complexes (Grad. Sch. Adv. Sci. Eng., Hiroshima Univ.1,Grad. Sch. Sci. Tech., Yamaguchi Univ.2,CResCent3,PRESTO, JST4) *Hina Matsumoto1, Masato Haneda1, Chisato Kato1, Jun Manabe1, Daiki Matsumoto2, Ryo Tsunashima2, Takayoshi Nakamura1, Sadafumi Nishihara1,3,4 |
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13:30-15:05
| 2P038 | An isolated molecular TTF radical cation encapsulated in a Pt macro cyclic complex (Graduate School of Science, Tokyo University of Science.) *Haruka Bessho, Kazuya Otsubo |
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13:30-15:05
| 2P039 | The Impact of Ligand Motions and Intermolecular Interactions on Spin Crossover Transition Behaviors (Graduate School of Science, Kobe University1,RCMF, Kobe University2,RFCST, Kobe University3,MPRC, Kobe University4) *Kazuyukki Takahashi1, Mai Hirota1, Tomoyuki Mochida1,2, Takahiro Sakurai3, Hitoshi Ohta4 |
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[Surface]
13:30-15:05
| 2P040 | Elucidating interfacial interactions of titania/epoxy resin nanocomposites based on density functional theory calculation (Department of Applied Chemistry, Yamaguchi Univ.1,Department of Applied Chemistry, Yamaguchi Univ.2) *Itsuki Mori1, Yosuke Sumiya2 |
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13:30-15:05
| 2P041 | Theoretical analysis of adsorption and dissociation reactions of CO molecules on metal surfaces by ESDA (Grad. Sch. Hiroshima Univ1,Grad. Sch. of Sci. Osaka Metropilitan Univ2) *Takeru Kizu1, David samuel Rivera rocabado2,1, Yusuke Kanematsu1, Takayoshi Ishimoto1 |
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13:30-15:05
| 2P042 | Electron-injection kinetics of photoexcited indoline dyes adsorbed on nanocrystalline TiO2 and ZrO2 films (Fac. Biosci. Appl. Chem., Hosei Univ.1,Fac. Sci., Josai Univ.2,Fac. Sci., Tokyo Univ. Science3) *Koichiro Mitsuke1,2, Kanon Ie3, Koutarou Kubozono1,2 |
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13:30-15:05
| 2P043 | Interaction of interface between octadecyltrichlorosilane film on silica substrate and DMSO aqueous solution on silica substrate (Graduate School of Science and Technology, University of Tsukuba) *Ibuki Goto, Shibata Keisei, Ishibashi Taka-aki |
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13:30-15:05
| 2P044 | Construction of Highly Oriented SAMs using a Triptycene Tripod Carrying a Stable Organic Radical Unit (MCT, Science Tokyo1,CLS, Science Tokyo2,ASMat, Science Tokyo3) *Ryusei Kawakami1,2, Takejiro Ogawa1,2, Ryosuke Takehara1,2,3, Yoshiaki Shoji1,2,3, Takanori Fukushima1,2,3 |
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13:30-15:05
| 2P045 | Evaluation of charge transport in fluorinated aromatic molecules using Auger electron spectroscopy and core-hole clock analysis (Graduate School of Advanced Science and Engineering, Hiroshima Univ.1,KOSEN, Kochi College2,Graduate School of Humanities and Social Sciences, Hiroshima Univ.3,Research Institute for Synchrotron Radiation Science, Hiroshima Univ.4) *Hayate Inoue1, Kakuto Yoshioka1, Shohei Asakura1, Yuri Ohura1, Shogo Tendo2, Akinobu Niozu3, Shin-ichi Wada1,4 |
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13:30-15:05
| 2P046 | Amino acid synthesis by electron irradiation on interstellar ice analogs (Graduate School of Science, TMU) *Shun Yamaguchi, Jun Matsumoto, Takuma Okumura, Reika Kanya |
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13:30-15:05
| 2P047 | Observation of structure-dependent hydration at the Au-structured electrode interface using surface-enhanced infrared absorption spectroscopy (Graduate School of Chemical Sciences and Engineering, Hokkaido University1,Faculty of Science, Hokkaido University2,JST-PRESTO3) *Haruka Tokuda1, Masaki Itatani2, Tomohiro Fukushima2,3, Kei Murakoshi2 |
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13:30-15:05
| 2P048 | Development of a sum-frequency vibrational spectroscopy on a solid surface under ambient water vapor (Graduate School of Science, Kyoto Univ.) *Kosuke Kubota, Naoki Nagatsuka, Takanori Koitaya, Kazuya Watanabe |
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[Liquid phase]
13:30-15:05
| 2P049 | Time-resolved visible absorption spectroscopy of hydrated electrons produced by photoionization of 3-methylindole encapsulated in micelles and detection of longer-lived hydrated electrons (Graduate School of Science, Gakushuin Univ.) *Daichi Hayashi, Shunrou Tokonami, Koichi Iwata |
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13:30-15:05
| 2P050 | Measurement of transient absorption signals by photoacoustic spectroscopy using a nanosecond pulsed laser (Graduate School of Integrated Frontier Sciences, Kyushu Univ.) *Fumito Okamura, Akira Harata, Miki Isoda |
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13:30-15:05
| 2P051 | Visible light absorption spectroscopic study for thermal isomerization reaction of phenylazo-substituted imidazolium ionic liquids (Graduate School of science, Kanagawa Univ.) *Yusuke Ito, Akio Kawai |
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13:30-15:05
| 2P052 | Relaxation processes of excited 5-(2-thienyl)-4-thiodeoxyuridine derivative (Graduate School of Science and Engineering, Aoyama Gakuin Univ.1,Osaka Inst. Tech.2) *Yuuki Ambe1, Wataru Kashihara2, Tadashi Suzuki1 |
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13:30-15:05
| 2P053 | Hyper-Raman spectroscopic study on ice Ih and supercooled water (Graduate School of Arts and Sciences, University of Tokyo) *Koichirou Nakazono, Masanari Okuno |
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13:30-15:05
| 2P054 | UV absorption spectroscopic analyses on the electrolytic dissolution of tetrabutylammonium iodide in a nonpolar solvent (IEHE, Tohoku Univ.1,Graduate School of Science, Tohoku Univ.2) Kei Nishiyama2, *Toshihiko Maeyama1,2, Asuka Fujii2 |
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13:30-15:05
| 2P055 | Excitation wavelength dependence of the photo-induced ring-opening reaction of spiropyran SBP derivatives with asymmetric π-conjugated (Graduate School of Life Sciences, Ritsumeikan Univ.1,No affiliation2) *Yugo Isawa1, Kento Takase1, Yuka Higeno1, Yu Matsunaka2, Reona Yoshida1, Yuki Shimizu1, Riku Tomoyuki1, Takayuki Mirai2, Yutaka Nagasawa1 |
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13:30-15:05
| 2P056 | Effect of intramolecular hydrogen bonding on the photoisomerization of pyridine hemiindigo derivatives (Graduate School of Life Sciences, Ritsumeikan University) *Reona Yoshida, Takayuki Murai, Yuki Shimizu, Yu Matsunaka, Yugo Isawa, Keitatsu Okazaki, Mei Komaki, Riku Tomoyuki, Yutaka Nagasawa |
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13:30-15:05
| 2P057 | Visualization of intermediate water by Raman spectroscopy : Analysis of hydration structures in biomaterials during moisture absorption process (Faculty of Pharmaceutical Sciences, Tohoku Univ.1,Graduate School of Science, Tohoku Univ.2) *Tatsuya Nakao1, Kohei Yokosawa2, Shinji Kajimoto1,2, Takakazu Nakabayashi1,2 |
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13:30-15:05
| 2P058 | Concentration dependence of mixtures of water and 3-methylpyridine using MD simulations (Graduate School of Advanced Science and Engineering, Hiroshima Univ.1,Research Institute for Synchrotron Radiation Science, Hiroshima University2) *Koki Ozeki1, Osamu Takahashi2 |
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13:30-15:05
| 2P059 | Experimental and theoretical vibrational spectroscopy of aqueous nitrate solutions (Graduate School of Science and Engineering, Saitama Univ.) *Harutaka Shiota, Tomoki Okabe, Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi |
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[Biomolecules]
13:30-15:05
| 2P060 | Observation of Structural Changes in Protein Moiety of Inward Proton-Pumping Rhodopsin Schizorhodopsin (Graduate School of Science, Osaka Univ.1,Graduate School of Engineering,NITech2) *Kosuke Fujimura1, Taito Urui1, Hideki Kandori2, Yasuhisa Mizutani1 |
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13:30-15:05
| 2P061 | An attempt to elucidate the initial process of photoreaction of plant phytochrome PhyB by time-resolved spectroscopy (Graduate School of Science, Gakushuin Univ.) *Nozomi Oda, Shunrou Tokonami, Koichi Iwata |
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13:30-15:05
| 2P062 | Aqueous phase reaction of ascorbic acid with hydrogen peroxide (School of Science and Engineering, Tsukuba Univ.1,Institute of Pure and Applied Sciences, Tsukuba Univ.2) *Ryo Shimizu1, Shinichi Enami2, Naoki Numadate2 |
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13:30-15:05
| 2P063 | Fenton reaction mechanism of uric acid in the aqueous phase (Graduate School of Science, Tsukuba Univ.) *Satomi Kinugasa, Naoki Numadate, Shinichi Enami |
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13:30-15:05
| 2P064 | IR spectra and vibrational relaxation process of only the chromophore part in fluorescent proteins measured by resonance IR method (Graduate School of Science and Engineering, Okayama University of Science1,Faculty of Science, Okayama University of Science2) *Konoka Mifune1, Minori Yamakawa1, Hirona Takahashi1,2, Makoto Sakai1,2 |
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13:30-15:05
| 2P065 | Free-energy analysis of redox-dependent conformational changes of plant-type ferredoxin using molecular dynamics simulations (Fac. Pharm., Meijo Univ.1,Inst. Adv. Res., Nagoya Univ.2,Grad. Sch. Inf. Sci., Hiroshima City Univ.3,Core Facility Center, Univ. Osaka4,Inst. Protein Res. Univ. Osaka5) *Tomoki Nakayoshi1,2,3, Yusuke Ohnishi4,5, Hideaki Tanaka5, Genji Kurisu5, Akifumi Oda1, Yu Takano3 |
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13:30-15:05
| 2P066 | Molecular dynamics analysis of the effect of alcohol addition on lipid bilayers (Graduate School of Engineering Science, Osaka Univ.) *Yuuki Yamashita, Ryo Okabe, Kento Kasahara, Nobuyuki Matubayasi |
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13:30-15:05
| 2P067 | Infrared spectroscopic analysis of the mechanism of negative allosteric modulation in muscarinic acetylcholine receptors (M1R/M2R) (Grad. Sch. Eng., Nagoya Inst. Tech.1,Kansai Medical University. Medical.2,OptoBio Technology Research Center3) *Kento Watanabe1, Yuya Sugiura1, Moeka Mizuno1, Akitoshi Inoue2, Chiyo Suno2, Ryoji Suno2, Hideki Kandori1,3, Kota Katayama1,3 |
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[Theory]
13:30-15:05
| 2P068 | Automated Exploration of Chain Reactions via Dynamic Hamiltonian Update (Graduate School of Science and Engineering, Chuo Univ.) *Miori Nogamida, Hirotoshi Mori |
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13:30-15:05
| 2P069 | Space-time exchanged symplectic integrator approach to optical parametric frequency conversion in dispersive media (CST, Nihon Univ.) *Tokuei Sako |
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13:30-15:05
| 2P070 | Enhancing accuracy of Quantum-Selected CI using multireference perturbation theory and its application to aromatic molecules (Toyota Central R&D Labs., Inc.1,QunaSys2) *Soichi Shirai1, Tseng Shih-yen2, Hokuto Iwakiri2, Takahiro Horiba1, Hirotoshi Hirai1, Sho Koh2 |
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13:30-15:05
| 2P071 | Consideration of an effect of counterion distribution based on the polarizable continuum model (Graduate School of Engineering, Kyoto University1,Fukui Institute for Fundamental Chemistry, Kyoto University2) *Yudai Ichikawa1, Hirofumi Sato1,2 |
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13:30-15:05
| 2P072 | Theoretical development of excited state molecular dynamics of π-alkyl molecular liquids (Medical Research Institute, Institute of Science Tokyo1,Graduate School of Science, Kyoto University2) *Yuki Yamamoto1,2, Shigehiko Hayashi2 |
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13:30-15:05
| 2P073 | Theoretical study of photoreaction of stilbene in solution via nonadiabatic QM/MM-MD simulations (Graduate school of chemical science and engineering, Hokkaido University1,Facluty of science, Hokkaido University.2,WPI-ICReDD, Hokkaido University.3) *Yusuke Minegishi1, Satoi Wada2, Takuro Tsutsumi2, Tetsuya Taketsugu2,3 |
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13:30-15:05
| 2P074 | Theoretical study of solvent effects on post-transition state bifurcation reaction under explicit solvation by water molecules (Grad. Sch. Sci. Eng., Saitama Univ.1,Fac. Sci., Saiatama Univ.2,Grad. Sch. Urban Environ. Sci., Tokyo Met. Univ.3,Fac. Urban Environ. Sci., Tokyo Met. Univ.4) *Hayato Matsubuchi1, Shoto Nakagawa1, Daiki Hayashi1, Aoi Noguchi2, Daichi Okamoto2, Yuya Kikuma1, Tatsuhiro Murakami3,4, Toshiyuki Takayanagi1,2 |
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13:30-15:05
| 2P075 | Explainable machine learning with SHAP for lead-free perovskite material exploration (Graduate School of Science, Japan Women's Univ.1,Graduate School of Nanobioscience, Yokohama City Univ.2,RIKEN Center for Computational Science3) *Saho Kobayashi1, Masanori Kaneko2, Takahito Nakajima3, Koichi Yamashita2, Azusa Muraoka1 |
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13:30-15:05
| 2P076 | Efficient implementation of grand canonical molecular dynamics simulation for solution interfaces (Graduate School of Science, Tohoku Univ.) *Yuya Kawai, Tomonori Hirano, Akihiro Morita |
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13:30-15:05
| 2P077 | First-principles study of the electronic properties of Br-substituted Sn/Ge double perovskite solar cells (Graduate School of Science, Japan Women's University1,Graduate School of Nanobioscience, Yokohama City University2,University of Rome Tor Vergata3,University of Perugia4) *Mai Otake1, Masanori Kaneko2, Maurizia Palummo3, Giacomo Giorgi4, Koichi Yamashita2, Azusa Muraoka1 |
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13:30-15:05
| 2P078 | All-atom Molecular Dynamics Analysis of Additive Effects on Glycine Crystal Growth (Graduate School of Engineering Science, Osaka Univ.) *Takuma Matsuda, Kento Kasahara, Nobuyuki Matubayasi |
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13:30-15:05
| 2P079 | Exploring Li- and Ca-Mediated Mechanisms for Electrochemical Ammonia Synthesis (Graduate School of Science, Japan Women's Univ.1,Graduate School of Nanobioscience, Yokohama City Univ.2) *Chinami Okamura1, Koichi Yamashita2, Azusa Muraoka1 |
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13:30-15:05
| 2P080 | Quantum chemical insights into the roles of cis-carotenoids in llght-harvesting complexes (Graduate School of Science, Nagoya Univ.1,Graduate School of Science, Osaka Metropolitan Univ.2) *Rintaro Murakami1, Kazuhiro Fujimoto1, Ritsuko Fujii2, Takeshi Yanai1 |
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13:30-15:05
| 2P081 | Effect of cholesterol on hydration water at fluctuating lipid bilayer interfaces (Graduate School of Engineering Science, Osaka Univ.) *Kokoro Shikata, Kento Kasahara, Kang Kim, Nobuyuki Matubayasi |
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13:30-15:05
| 2P082 | Free Energy Analysis of Cosolvent Effects on the Association Properties of Polymer-Degrading Enzymes (Graduate school of ES,) *Hikaru Yamasaki, Kento Kasahara, Nobuyuki Matsubayashi |
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13:30-15:05
| 2P083 | Investigation on self-interaction corrections in GW and GWΓ terms (Graduate School of Engineering, Shizuoka Univ.1,Graduate School of Engineering, Yokohama National Univ.2) *Tamao Isago1, Yoshifumi Noguchi1, Kaoru Ohno2 |
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13:30-15:05
| 2P084 | Exploring the effects of multiple structural and electrostatic factors on charge transport in OMIECs by quantum chemical calculations with classical molecular dynamics simulations. (Department of Chemistry, Graduate School of Science, Tohoku University) *Bowen Xiao, Zhanglei Gao, Naoki Kishimoto |
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13:30-15:05
| 2P085 | Theoretical investigation of the isomer effect on the positron binding to alkane (Graduate School of Nanobioscience, Yokohama City Univ.1,Department of Physics, Tohoku Univ.2,Department of Chemistry, Saitama Univ.3) *Miu Ashiba1, Daisuke Yoshida2, Yukiumi Kita1, Tomomi Shimazaki1, Toshiyuki Takayanagi3, Masanori Tachikawa1 |
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13:30-15:05
| 2P086 | Development of molecular dynamics method through near-equilibrium process to explore chemical reactions (Grad. Sch. Adv. Sci. Eng., Waseda Univ.1,WISE, Waseda Univ.2) *Sei Tsukamura1, Yoshifumi Nishimura2, Hiromi Nakai1,2 |
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13:30-15:05
| 2P087 | Development of divide-and-conquer method based on variational occupation number optimization (Graduate School of Advanced Science and Engineering, Waseda Univ.1,WISE, Waseda Univ.2) *Rei Oshima1, Hiromi Nakai1,2 |
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13:30-15:05
| 2P088 | Theoretical study on design guidelines for new oxidation catalysts modeled on xanthine oxidase (Graduate School of Frontier Science, Yamaguchi Univ.) *Yuka Jo, Michinori Sumimoto |
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13:30-15:05
| 2P089 | Calculation of time correlation functions for transitions of methane triple condensation oscillations in solvents (Graduate School of Science, Tohoku Univ.) *Mahiro Honkai, Uta Aiba, Tomonori Hirano, Akihiro Morita |
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13:30-15:05
| 2P090 | Theoretical study of substituent effects of cope rearrangement reactions based on normal mode analysis (Graduate School of Science, Osaka Univ.) *Hayato Nakanishi, Ryohei Kiyofuji, Takechika Kikkawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura |
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13:30-15:05
| 2P091 | Theoretical Study on the Design of Novel Curing Accelerators for Epoxy Resins Using Phenol as a Curing Agent (Graduate School of Sciences and Technology for Innovation, Yamaguchi University) *Mikihisa Kato, Mitinori Sumimoto, Hidetoshi Yamamoto |
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13:30-15:05
| 2P092 | Theoretical study on the photoisomerization mechanism of light-driven artificial molecular motors by nonadiabatic molecular dynamics simulations (Graduate School of Science, Tohoku Univ.) *Hirotaka Kato, Manabu Kanno, Fuminori Misaizu, Hirohiko Kono |
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13:30-15:05
| 2P093 | Computational study on the structure and fluorescence wavelength of 1,8-naphthalimide derivatives in aqueous solution (Graduate School of Pure and Applied Science, Univ. Tsukuba1,RIKEN AIP2,Faculty of Engineering, Univ. Miyazaki3) *Natsumi Watanabe1, Masato Sumita2, Hironori Izawa3, Kiyosi Yagi1, Toru Matsui1 |
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13:30-15:05
| 2P094 | Exploration of Non-Fullerene Acceptor Materials for P3HT, PBDB-T, PM6, and PTQ10 Donor Polymers Using Machine Learning (Faculty of Science, Japan Women's University1,Graduate of Science, Japan Women's University2,Graduate of Nanobioscience, Yokohama City University3) Saho Kobayashi2, Kanako Ogura1, Akari Goto1, Masanori Kaneko3, *Azusa Muraoka1,2 |
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13:30-15:05
| 2P095 | Preferential formation of formate by electrochemical CO2 reduction on Ni(II) cyclam bound to an ionic liquid moiety introducing the microscopic hydrophilic environment (Graduate School of Engineering, Nagoya Inst. Tech.1,Faculty of Regional Studies, Gifu Univ.2,Faculty of Engineering, Aichi Inst. Tech.3) *Yuko Wasada-tsutsui1, Hiroaki Wasada2, Takuya Nagai1, Tomohiko Inomata1, Tomohiro Ozawa1, Hideki Masuda1,3 |
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13:30-15:05
| 2P096 | Analysis of nuclear quantum effects and deuterium isotope effects on H3O+•••π interaction using path integral molecular dynamics method (Gifu Univ.1,Science Tokyo2,Yokohama City Univ.3) *Masanari Natsume1, Hisanobu Ito1, Kazuaki Kuwahata2, Masanori Tachikawa3, Taro Udagawa1 |
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13:30-15:05
| 2P097 | Analysis on structure-excited state property relationship of oxaza[7]dehydrohelicene derivatives using knowledge graph (Graduate School of Advanced Science and Engineering, Waseda Univ.1,Waseda Research Institute for Science and Engineering, Waseda Univ.2,SANKEN, Osaka Univ.3,Suez Canal Univ., Egypt4) *Yusuke Sugenami1, Mikito Fujinami2, Salem Mohamed s. h.3,4, Shinobu Takizawa3, Hiromi Nakai1,2 |
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13:30-15:05
| 2P098 | Exploring Energy Transfer Dynamics in LPL Materials: An Approach Integrating Machine Learning with HEOM (Graduate school of science,Kyoto Univ1,Graduate School of Energy Science, Kyoto Univ2) *Kwanghee Park1, Juyeon Jo2 |
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13:30-15:05
| 2P099 | Investigation of synthetic feasibility of virtual polymers based on polymer structure database (Fac. Sci., Hokkaido Univ.1,Grad. Sch. of Chem. Sci. and Eng., Hokkaido Univ.2) *Takuro Tsutsumi1,2, Gikyo Usuki2, Kazuki Sada1,2 |
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13:30-15:05
| 2P100 | Elucidation of the mechanism of the photo-induced behavior of carbohelicenes based on the exploration of non-radiative deactivation pathways (Graduate School of Chemical Science and Engineering, Hokkaido Univ.1,JST-ERATO2,WPI-ICReDD3,Faculty of Science, Hokkaido Univ.4) *Itsuki Kondo1, Yu Harabuchi2,3, Seiji Akiyama2,3, Yuuya Nagata2,3, Satoshi Maeda2,3,4 |
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13:30-15:05
| 2P101 | Development of a machine learning potential for ethylene glycol and its application to solution structure analysis (Graduate School of Science and Technology, Keio Univ.1,Institute for Molecular Science2) *Konosuke Iwata1, Taichi Inagaki1, Miho Hatanaka1,2 |
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