Wednesday, September 18 (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
| 1P001 | Non-adiabatic AIMD simulations to elucidate the dissociation processes of OCS2+ (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
| 1P002 | High-resolution laser spectroscopy of S1←S0 transition of Acetaldehyde (MPRC. Kobe Univ.1,Graduate School of Science, Kobe Univ.2) *Shunji Kasahara1, Rin Taniguchi2, Kosuke Nakajima2, Akira Shimizu2, Masaaki Baba1 |
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13:30-15:05
| 1P003 | Photoelectron-photoion coincidence imaging studies on above threshold ionization of CF4 in the intermediate laser field intensity (School of Science, Tokyo Institute of Technology) *Taiki Kimura, Naoto Hirabayasi, Yasuhiro Ohshima, Masakazu Yamazaki |
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13:30-15:05
| 1P004 | Ion imaging study of UV photodissociation dynamics of acetyl iodide (Graduate School of Science, Tokyo University of Science) *Satoshi Ikeda, Shoma Hoshino |
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13:30-15:05
| 1P005 | Isomerization reaction rate of dibenzo crown ether complexes dependent on guest ions in the gas phase (Graduate School of Science, Tohoku Univ.) *Ryosuke Ito, Keijiro Ohshimo, Fuminori Misazu |
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13:30-15:05
| 1P006 | Photodissociation of [Ar-N2]+ by ultraviolet ultrashort pulse laser (Dept. of Chem., Tokyo Metropolitan Univ.) *Shunsuke Horikawa, Sota Kasai, Takuma Okumura, Reika Kanya |
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13:30-15:05
| 1P007 | New IR spectroscopic method for gas-phase samples with detecting gas pressure (Faculty of Science, Hiroshima Univ.1,Graduate School of Advanced Science and Engineering, Hiroshima Univ.2,Graduate School of Science, Osaka Univ.3) *Shuntaro Azuma1, Satoru Muramatsu2, Dock-chil Che3, Yoshiya Inokuchi2 |
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13:30-15:05
| 1P008 | An experimental investigation of how H-atom motion changes within different molecular systems (Flinders Univ.1,Tohoku Univ.2) Darryl Jones1, Satoru Kanaya2, *Yuuki Onitsuka2, Masahiko Takahashi2 |
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13:30-15:05
| 1P009 | Study on chirality recognition of 2,5-dimethylpyrrole - propylene oxide clusters by IR spectroscopy (Graduate School of Integrated Science and Technology, Shizuoka Univ.1,Faculty of Science, Shizuoka Univ.2) *Haruka Nishimura1, Yoshiteru Matsumoto2 |
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13:30-15:05
| 1P010 | Dynamics study on UV photolysis of liquid oleic acid surface (University of Tsukuba1,The University of Tokyo2) *Naoki Numadate1, Kensei Koizumi2, Shota Saito2, Tetsuya Hama2, Shinichi Enami1 |
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13:30-15:05
| 1P011 | Development of an imaging apparatus for direct visualization of molecular orientational distribution functions (School of Science, Tokyo Tech.) *Keito Ohama, Ryo Kondo, Masaaki Nakamura, Yasuhiro Ohshima |
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13:30-15:05
| 1P012 | Reaction coordinates of x-ray induced nonadiabatic transition cascade in tropone (RAP, RIKEN1,JST-PRESTO2) *Kaoru Yamazaki1,2, Katsumi Midorikawa1 |
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13:30-15:05
| 1P013 | Cryogenic ion trap spectroscopy of protonated flavin -Verification of photo-induced protomer switching- (Sch. Sci., Tokyo Tech.1,TU Berlin2,RDI, Chuo Univ.3,Lab. Chem. Life Sci., Tokyo Tech.4) *Sotaro Ohara1, Keisuke Hirata1, Otto Dopfer2, Masaaki Fujii3,4, Shun-ichi Ishiuchi1 |
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13:30-15:05
| 1P014 | Nonadiabatic ab initio molecular dynamics for the photoisomerization pathway of 2E,4E-hexadiene on the electronically excited state, S3 (Graduate School of Science and technology, Sophia University, Japan1,Faculty of Science and Technology, Sophia University, Japan2) *Mingchen Chen1, Shinkoh Nanbu2 |
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13:30-15:05
| 1P015 | Development of a matrix for laser desorption/ionization that recognizes enantiomers (Graduate School of Science and Engineering, Toyo Univ.1,Bio-Nano Electronics Research Centre, Toyo Univ.2) *Tatsuya Fujino1, Jiawei Xu2 |
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[Clusters]
13:30-15:05
| 1P016 | Size-dependent electronic and geometric structures of aluminum-doped silver cluster anions: A joint study of photoelectron imaging and density-functional-theory calculations (Graduate School of Science, Kyushu Univ.) *Rin Nomi, Yuta Suzuki, Yuta Ushiki, Kazuaki Matsumoto, Takuya Horio, Akira Terasaki |
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13:30-15:05
| 1P017 | Measurement of IR spectra of benzoxazole-dimethylamine clusters in the S1 states (Department of Chemistry, Fukuoka University) *Yuki Murakami, Marina Tani, Masahiro Kumabe, Yuji Yamada, Yoshinori Nibu |
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13:30-15:05
| 1P018 | Separation of [TaxNb6-x)O6] clusters by HPLC (Graduate School of Science, Tokyo Metropolitan University) *Nattamon Panichakul, Soichi Kikkawa, Koichi Kikuchi, Hideyuki Kawasoko, Seiji Yamazoe |
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13:30-15:05
| 1P019 | Development of solid-state photon upconversion materials using triplet-mediator ligand-protected Au2Cu6 clusters (Graduate School of Science. Rikkyo Univ.1,Graduate School of Science. Shizuoka Univ.2) *Shion Hidaka1, Daichi Arima1, Ryuichi Oyaizu2, Kenji Kobayashi2, Masaaki Mitsui1 |
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13:30-15:05
| 1P020 | Electrocatalytic activity of single-sized Pt nanoclusters on organic substrates for oxygen reduction reaction (Faculty of Science and Technology, Keio Univ.) *Taiki Inami, Ryuki Birumachi, Takashi Nishikawa, Ryoichi Sato, Tsugunosuke Masubuchi, Atsushi Nakajima |
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13:30-15:05
| 1P021 | Tracking of the growth process of gold nanorods by SAXS and XAFS measurements: Periodic repetition of decomposition and precipitation of gold atoms (Aichi Univ. of Education1,Graduate School of Science and Technology, Gunma Univ.2) *Kazuyuki Hino1, Kazuhiro Iyoda1, Hayato Shimosato1, Misato Tanahashi1, Yoshikiyo Hatakeyama2 |
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13:30-15:05
| 1P022 | Photodissociation spectroscopy of silver cluster cations doped with a 3d transition-metal atom: Spectral features dependent on dopant elements (Graduate School of Science, Kyushu Univ.) *Yuna Aonuma, Miho Hirakawa, Ukyo Kawamura, Takefumi Handa, Masato Yamaguchi, Masashi Arakawa, Takuya Horio, Akira Terasaki |
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13:30-15:05
| 1P023 | Femtosecond energy transfer reaction dynamics using anisotropy resolution experiment in a single phycocyanin protein microcrystal (Graduated School of Science and Technology for innovation, Tokushima Univ.1,Institute of post-LED Photonics, Tokushima Univ.2,JST FOREST3,Synchrotron Radiation Research Center, Nagoya Univ.4) *Shuto Ueda1, Tetsuro Katayama1,2,3, Yasufumi Umena4, Akihiro Furube1,2 |
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13:30-15:05
| 1P024 | Detection of spontaneously generated hydrogen peroxide in a water-in-oil droplet (Graduate School of Science, Osaka Metropolitan Univ.) *Kaname Nishikawa, Tomoyuki Yatsuhashi, Kenji Sakota |
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13:30-15:05
| 1P025 | Solvent effects on the spectroscopic properties of substituted anilines: MD and TD-DFT calculations (Fac. Sci., Kyushu Univ.) *Kazuhiko Ohashi, Kairi Kinjo |
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13:30-15:05
| 1P026 | The size effect of Ta oxide clusters on base catalysis (Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University1,Department of Applied Chemistry, School of Engineering, The University of Tokyo2,JST, PRESTO3) *Supisara Hongpuek1, Hideyuki Kawasoko1,3, Soichi Kikkawa1, Daiki Yanai2, Kosuke Suzuki2, Kazuya Yamaguchi2, Seiji Yamazoe1 |
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13:30-15:05
| 1P027 | Synthesis of long-chain alkanethiol-substituted tetrathiafulvalene derivatives and their incorporation into Pd nanoparticle and Pd Co nanoparticle surfaces (Graduate School of Science,Toyama Univ.) *Tai Shimizu, Akira Miyazaki, Ryouta Hasegawa |
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[Solid phase]
13:30-15:05
| 1P028 | Crystal structures and physical properties of TCNQ radical anion salts with 5-azoniaspiro[4.4]nonane cation (Grad. Sch. Sci., Kyoto Univ.1,AHSE, Kyoto Univ.2) *Yongjin Kim1, Manabu Ishikawa1, Akihiro Otsuka1,2, Yoshiaki Nakano1,2 |
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13:30-15:05
| 1P029 | Synthesis of Squaramide-Substituted Tetrathiafulvalene Derivatives and Their Interaction with Transition Metal Ions (Graduate School of Science and Engineering, Toyama Univ.1,No affiliation2) *Akito Nakayama1, Ryo Yoshimoto1, Hitomi Ura2, Toshiki Hosoka2, Akira Miyazaki1 |
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13:30-15:05
| 1P030 | Hybridization between covalent organic frameworks and conductive polymers (Graduate School of Science, Nagoya Univ.1,JST-PRESTO2) *Shunto Aoki1, Qi Chen1, Rie Suizu1,2, Kunio Awaga1 |
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13:30-15:05
| 1P031 | Synthesis, structure and physical properties of boron-bridged bis-TTF neutral radical conductors with extended pi-conjugated system (Faculty of Advanced Science and Technology, Kumamoto University) *Kai Shimasaki, Megu Nakamura, Akira Ueda |
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13:30-15:05
| 1P032 | Effect of Porosity and Adsorption Site in Covalent Organic Frameworks as Enzyme Immobilizers towards Construction of Highly Active Catalysts (Graduate School of Science, Tokyo Univ. of Science1,Institute of Multidisciplinary Research for Advanced Materials, Tohoku Univ.2) *Kohki Sasaki1, Jin Sakai1, Tsukasa Irie1, Mika Nozaki1, Yoshiki Niihori1, Saikat Das1, Yuichi Negishi1,2 |
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13:30-15:05
| 1P033 | Conductive properties of Mixed-Sequence Oligomer Salt 4PHS–X for High Conductivity (ISSP) *Takeshi Nishida, Tomoko Fujino, Kouta Onozuka, Hatsumi Mori |
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13:30-15:05
| 1P034 | Synthesis and properties of new quinoneazine-type electron acceptors (Graduate School of Science, Kobe University) *Mayuri Kimura, Kazuyuki Takahashi |
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13:30-15:05
| 1P035 | Anion Size Effects on Physical Properties of 2,3-Diaminophenazinium Salts with 1D Water Channel Structures (Graduate School of Engineering, Tohoku University1,Institute of Multidisciplinary Research for Advanced Materials, Tohoku University2) *Xinyuan Ma1, Shun Dekura1,2, Tetsu Sato1,2, Tomoyuki Akutagawa1,2 |
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13:30-15:05
| 1P036 | Synthesis and evaluation of a new 2DMOF (M-TCHT) composed of 2,3,6,7,14,15-triptycenehexathiol (TCHT) and metal (Graduate School of Science, Tohoku Univ.1,IMRAM, Tohoku Univ.2) *Wataru Murakami1, Ryojun Toyoda1, Ryota Sakamoto1, Yoshiyuki Gambe2, Itaru Honma2, Shinya Takaishi1 |
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13:30-15:05
| 1P037 | Studies on Solid-Liquid Mesophase of BEt3R (R = Et, Me) Salts Containing a Cyclic Structures in Cations (graduate school of nanobiosci., YCU) *Takuma Egawa, Hisashi Honda |
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13:30-15:05
| 1P038 | Thermal behavior of crystalline water clusters in framework structure composed of molecular metal oxides (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
| 1P039 | Magnetic properties of Ni6Dy3 single molecule magnets under external stimuli (Graduate School of Science, Hiroshima Univ.1,Chirality Research Center (CResCent), Hiroshima Univ.2,International Institute for Sustainability with Knotted Chiral Meta Matter (WPI-SKCM2), Hiroshima Univ.3,Institute for Advanced Materials Research, Hiroshima Univ.4) *Kumiko Nanamori1, Cosquer Goulven2,3, Sadahumi Nisihara1,2,4, Katsuya Inoue1,2,3,4 |
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13:30-15:05
| 1P040 | Synthesis and characterization of neutral mixed-valence complexes with redox-active ligands (Department of Chemistry, Graduate School of Science, Kobe University1,Research Center for Membrane and Film Technology, Kobe University2,Research Facility Center for Science and Technology, Kobe University3,Molecular Photoscience Research Center, Kobe University4) *Yohei Murakami1, Tomoyuki Mochida1,2, Takahiro Sakurai3, Susumu Ohkubo4, Hitoshi Ohta4, Kazuyuki Takahashi1 |
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13:30-15:05
| 1P041 | Synthesis and physical properties of a novel fullerene-based crystalline molecular assembly utilizing guest inclusion in a supramolecular macrocyclic compound (Tokyo University of Science) *Haruka Bessho, Kazuya Otsubo |
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13:30-15:05
| 1P042 | Evaluation of scaffolds for metal phthalocyanine derivatives using optical properties (Graduate School of Engineering, Sanyo-Onoda City Univ1,Faculity of Engineering, Sanyo-Onoda City Univ2) *Takekatsu Hamada1, Kaseki Matsuda2, Nobutsugu Hamamoto2, Makoto Inokuchi1,2 |
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13:30-15:05
| 1P043 | Development of spin-polarized transport phenomena in organic-inorganic hybrid semiconductors (School of Science, Tokyo Tech.) *Hiroaki Kusunoki, Po-jung Huang, Kouji Taniguchi |
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13:30-15:05
| 1P044 | Observation of dynamics of excitons formed in transition metal dichalcogenides (NAIST1,QST Takasaki2,QST Kansai3) *Honoka Ueki1, Hikaru Takano1, Stemo Garrek1, Tomoyuki Endo3, Seiji Sakai2, Ryuji Itakura3, Hiroyuki Katsuki1 |
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13:30-15:05
| 1P045 | Structure and energies during the relaxation process of a material exhibiting slow relaxation from photoexcited states (Graduate School of Science and Engineering, Ehime Univ.1,Faculty of Science, Ehime Univ.2,KEK-PF3,SR Center, Ritsumeikan Univ.4) *Minaho Nakaie1, Kaito Murakami2, Yasuo Takeichi3, Yasuhiro Niwa3, Kiyotaka Asakura4, Toshio Naito1 |
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[Surface]
13:30-15:05
| 1P046 | Interfacial affinity of organic ions investigated by pneumatic ionization mass spectrometry (Graduate School of Science and Technology, Tsukuba Univ.) *Kento Kosugi, Naoki Numadate, Shinichi Enami |
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13:30-15:05
| 1P047 | Charge separation process for non-fullerene typed NTz-based acceptor molecules (Graduate School of Science, Japan Women’s Univ.1,The institute of Scientific and Industrial Research, Osaka Univ.2) *Haruka Araragi1, Seihou Jinnai2, Yutaka Ie2, Azusa Muraoka1 |
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13:30-15:05
| 1P048 | Mechanistic insight into the dynamics of lithium-containing ionic liquid/Au electrode interface using electrochemical attenuated total reflection spectroscopies (Graduate School of Engineering Science, Osaka University) *Tomonori Kakinoki, Akihito Imanishi, Ken-ichi Fukui |
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13:30-15:05
| 1P049 | Theoretical study on defect structure of SnGe-based double perovskite solar cell materials using first-principles calculations (Graduate School of Science, Japan Women's Univ.1,Graduate School of Nanobioscience, Yokohama City University2,Department of Civil & Environmental Engineering ,The Univ. of Perugia3) *Mai Otake1, Suzune Omori1, Masanori Kaneko2, Giacomo Giorgi3, Koichi Yamashita2, Azusa Muraoka1 |
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13:30-15:05
| 1P050 | Charge-Separation Dynamics and Time-Resolved Spectroscopy Signals in P3HT/PCBM Blend (QST) *Takatoshi Fujita, Misa Nozaki |
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13:30-15:05
| 1P051 | Free energy profile of amyloid-β peptide at the air-water interface (Graduate School of Science and Engineering, University of Toyama) *Taiga Saito, Tatsuya Ishiyama |
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13:30-15:05
| 1P052 | Molecular dynamics analysis of the stability of mixed self-assembled films used as molecular devices (Graduate School of Engineering, Nagoya University) *Kohei Oishi, Tatsuhiko Ohto, Hajime Kimizuka |
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13:30-15:05
| 1P053 | Investigation of self-assembled monolayers consisting of helical polymers and their electric field response (Graduate School of Science, Osaka Univ.) *Nano Kobayakawa, Naoya Kanbayashi, Taka-aki Okamura, Kiyotaka Onitsuka, Seiya Watanabe, Megumi Akai-kasaya, Hiroyuki Kato |
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13:30-15:05
| 1P054 | Theoretical SFG spectra of charged lipid/water interfaces by MD simulation and quantum/classical mixed approach (Saitama Univ.) *Tomoki Okabe, Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi |
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[Liquid phase]
13:30-15:05
| 1P055 | Experimental and theoretical vibrational spectroscopy of aqueous electrolyte solutions (Graduate School of Science and Engineering, Saitama Univ.) *Harutaka Shiota, Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi |
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13:30-15:05
| 1P056 | Tuning and Stabilization of Vibrational Polaritons Based on a Laser Displacement Sensor (NAIST Materials Science) *Joel Nishiuchi, Garrek Stemo, Avram Gutierrez, Hiroyuki Katsuki |
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13:30-15:05
| 1P057 | Time resolved soft X-ray absorption spectroscopy of iron phenanthroline solution (Institute of Materials Structure Science, High Energy Accelerator Organization1,Institute of Molecular Science2,The Graduate University for Advanced Studies (SOKENDAI)3,The Institute for Solid State Physics, the University of Tokyo4) Fumitoshi Kumaki1, Masanari Nagasaka2,3, *Ryo Fukaya1,4, Jun-ichi Adachi1,3 |
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13:30-15:05
| 1P058 | Time-resolved infrared spectroscopy of electronic relaxation processes of nucleobases in acetonitrile (Graduate School of Science, Kyoto Univ.) *Shota Kamibashira, Yuki Obara, Srijon Ghosh, Alexander Humeniuk, Toshinori Suzuki |
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13:30-15:05
| 1P059 | Construction of excitation-emission matrix measurement system using Fourier transform spectroscopy and application to inhomogeneous emissive materials (Graduate School of Science, Kyushu University) *Shintaro Yamamoto, Takumi Ehara, Tatsuya Yoshida, Tomohiro Ogawa, Kiyoshi Miyata, Ken Onda |
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13:30-15:05
| 1P060 | Development of two-dimensional fluorescence excitation correlation spectroscopy (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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13:30-15:05
| 1P061 | Development of two color photo-modulated excitation method for analyzing multicolor multistep process in photo-stationary states －study of p-aminoazobenzene as an example－ (Graduate School of Science, Kobe Univ.) *Rinka Inoue, Kai Fukuda, Akihide Wada |
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13:30-15:05
| 1P062 | Photochemical properties and pH dependence of thienopyrimidine derivatives with pyridyl group (Graduate School of Science and Engineering, Aoyama Gakuin Univ.) *Takuto Furuki, Wataru Kashihara, Tadashi Suzuki |
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13:30-15:05
| 1P063 | Systematic analysis of co-solvent effects on association kinetics (Graduate School of Engineering Science, Osaka Univ.) *Yusei Maruyama, Kento Kasahara, Nobuyuki Matubayasi |
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[Biomolecules]
13:30-15:05
| 1P064 | Chromophore structure in an ancestral microbial rhodopsin: latest common ancestor of proton pump chloride pumps (Graduate School of Sience, Osaka Univ.) *Kaho Ikeda, Haruto Ishikawa, Taito Urui, Yasuhisa Mizutani |
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13:30-15:05
| 1P065 | Preparation of giant plasma membrane vesicles and its application to fluorescence correlation spectroscopy (Department of Applied Chemistry, Saitama Univ.) *Miyuki Sakaguchi, Takuhiro Otosu, Shoichi Yamaguchi |
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13:30-15:05
| 1P066 | Observation of concentration and solidity distributions in a single protein droplet by Raman-Brillouin measurements (Graduate School of Pharmaceutical Sciences, Tohoku Univ.1,JST PRESTO2,Graduate School of Biostudies,Kyoto Univ.3,NIBB4) *Kaichi Nagai1, Ren Shibuya1, Shinji Kajimoto1,2, Shinya Tahara1, Sayuki Hirano3, Noriyuki Kinoshita4, Naoto Ueno4, Takakazu Nakabayashi1 |
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13:30-15:05
| 1P067 | Computational study of environmental catalytic factors on the reaction mechanism of GH11 Xylanase (AIST1,ORNL2) *Toyokazu Ishida1, Jerry Parks2, Jeremy Smith2 |
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13:30-15:05
| 1P068 | Dimer formation in enhanced green fluorescent protein (eGFP) and enhanced yellow fluorescent protein (eYFP) observed by picosecond time-resolved fluorescence anisotropy measurements (Graduate School of Science, Toho Univ.) *Yuna Kinoshita, Haruko Hosoi |
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13:30-15:05
| 1P069 | Study on downstream molecule of light-induced cluster forming protein TePixD and their interaction (Graduate School of Science, Kyoto Univ.1,Graduate School of Science, Gakushuin Univ.2) *Chihiro Aramoto1, Yusuke Nakasone1, Yusuke Masuda1, Shunro Tokonami2, Masahide Terazima1 |
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13:30-15:05
| 1P070 | Experimental elucidation of the reaction mechanism between glutathione and hydrogen peroxide in the liquid phase (Graduate School of Science, Tsukuba Univ) *Yamato Asano, Naoki Numadate, Shinichi Enami |
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13:30-15:05
| 1P071 | Enhancement of liposomal membrane on insulin amyloid fibril formation and effect of cations (Graduate School of Pharmaceutical Sciences, TUS.) *Shingo Tsurumoto, Horizumi Yusuke, Kanji Hasegawa, Ryotaro Koga, Yuta Okumura, Tomohiro Tsuchida, Satoru Goto |
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[Theory]
13:30-15:05
| 1P072 | Investigation on accuracy of GW and GWΓ methods (Graduate School of Engineering, Shizuoka Univ1,Graduate School of Engineering, Yokohama National Univ2) *Tamao Isago1, Yoshifumi Noguchi1, Kaoru Ohno2 |
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13:30-15:05
| 1P073 | A theoretical study of a thin-film formation process based on reaction path networks (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2,WPI-ICReDD3,JST-ERATO4) *Shoya Kondo1, Satoshi Maeda2,3,4 |
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13:30-15:05
| 1P074 | A DFT study on structural properties of phenazine-fused triptycenes and carbon nanotubes (Graduate School of Science and Technology, Kyoto Institute of Technology1,Department of Chemistry, Nagoya Univ.2,Department of Applied Chemistry, Meijo Univ.3) *Shuji Nagata1, Fukuura Shuta1, Qi Chen2, Rie Suizu2, Kunio Awaga2, Shunji Bandow3, Takashi Yumura1 |
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13:30-15:05
| 1P075 | Temperature dependence of the branching dynamics in (6+4)/(4+2) intramolecular cycloaddition reactions (Graduate School of Science and Engineering, Saitama Univ.1,Faculty of Science and Technology, Sophia Univ.2) *Daiki Hayashi1, Tatsuhiro Murakami1,2, Yuya Kikuma1, Keita Yamaki1, Toshiyuki Takayanagi1 |
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13:30-15:05
| 1P076 | Study on the electronic structure of cellulase carbohydrate binding module (Sch. Eng., UTokyo1,IIS, UTokyo2) *Hiroaki Kono1, Toshiyuki Hirano2, Saisei Tahara2, Sato Fumitoshi2 |
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13:30-15:05
| 1P077 | How precisely can semiempirical molecular orbital calculations reproduce electronic states of ions in biomolecules? (Chuo University1,Ochanomizu University2,JST ACT-X3) *Nichika Ozawa1, Nahoko Kuroki2,3, Hirotoshi Mori1 |
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13:30-15:05
| 1P078 | Theoretical Study on Spin Polarization Mediated by Photoinduced Charge Transfer States in Chromophore-Radical Systems (Graduate School of Science, Kyoto Univ.) *Ryosuke Sowa, Yuki Kurashige |
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13:30-15:05
| 1P079 | Excited-state reaction path search of pyrimidines using spin-flip TDDFT calculations (Graduate School Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2,WPI-ICReDD, Hokkaido Univ.3) *Yuto Kobayashi1, Yusuke Minegishi1, Kenichiro Saita2, Tetsuya Taketsugu2,3 |
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13:30-15:05
| 1P080 | Density functional theory calculation for methane partial oxidation on a ZrO2 catalyst (Graduate School, Kyoto Institute of Technology1,Mitsubishi Chemical Corporation2) *Nao Kondo1, Kazumasa Murata2, Keita Arai1, Ryo Manabe2, Saburo Hosokawa1, Takashi Yumura1 |
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13:30-15:05
| 1P081 | Theoretical analysis of spin-orbit charge-transfer inter-system crossing (SOCT-ISC) mechanism forming long-lived triplet excited state (Graduate School of Science, Kyoto Univ.) *Maria Kosaka, Yuki Kurashige |
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13:30-15:05
| 1P082 | Mechanism of the water-gas shift reaction on the CeO2(111) surface : A theoretical study based on automated reaction path exploration (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2,WPI-ICReDD3,JST-ERATO4) *Yuto Takeuchi1, Satoshi Maeda2,3,4, Hitoshi Nabata1 |
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13:30-15:05
| 1P083 | Study on improving computational performances of the third-generation density functional calculation method (IIS, UTokyo) *Toshiyuki Hirano, Fumitoshi Sato |
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13:30-15:05
| 1P084 | Calculation of vibrational state of water cluster on Pt surface taking account of anharmonicity (Graduate School of Science, Kyoto Univ.) *Akari Takahashi, Yuki Kurashige |
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13:30-15:05
| 1P085 | Structural dynamics of the ion pair active species of (pyridylamido)Hf(IV)-catalyzed 1-octene polymerization in real-time domain (Graduate School of Informatics, Nagoya Univ.1,CREST-JST2,ESICB, Kyoto Univ.3,Future Value Creation Research Center, Nagoya Univ.4) *Kentaro Matsumto1, Nana Misawa1, Yuichi Suzuki1, Soumen Saha1,2,3, Nobuaki Koga1,2,4, Masataka Nagaoka1,2,3,4 |
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13:30-15:05
| 1P086 | Combination of quantum chemistry calculation and molecular dynamics simulations: Effect of transition metals molecular catalysts on the hydrolysis of thermosetting resins (Graduate School of Science, Tohoku Univ.1,Institute of Fluid Science, Tohoku Univ.2) *Yukun Bai1, Naoki Kishimoto1, Gota Kikugawa2 |
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13:30-15:05
| 1P087 | Theoretical study on the changes in single-molecule electrical conductivity of polycyclic aromatic hydrocarbons due to heteroatom substitution (Graduate School of Engineering Science, Osaka Univ.1,RCSEC, Osaka Univ.2,ICS-OTRI, Osaka Univ.3,QIQB, Osaka Univ.4,SRN-OTRI, Osaka Univ.5) *Mitsuhiro Nishida1, Naoka Amamizu1, Kohei Tada1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 |
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13:30-15:05
| 1P088 | Theoretical study on photo-reaction dynamics of salicylideneaniline in crystalline phase (Grad. Sch. Chem. Sci. Eng., Hokkaido Univ.1,Fac. Sci., Hokkaido Univ.2,WPI-ICReDD, Hokkaido Univ.3) *Hiroto Komuro1, Kenichiro Saita2, Tetsuya Taketsugu2,3 |
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13:30-15:05
| 1P089 | Development of Molecular Dynamics Simulation to Elucidate Excitation Energy Transfer in Light-harvesting Antenna LHCII (Grad. Sch. Phys. Sci., Sokendai1,Grad. Sch. Info., Nagoya Univ.2,IMS3) *Zhe Zhu1, Masahiro Higashi2, Shinji Saito1,3 |
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13:30-15:05
| 1P090 | Computational Analysis of the Aggregation-Induced Emission Dynamics of Tetraphenylethylene (Graduate School of Engineering, Chiba Institute of Technology.1,Graduate School of Science, Kitasato University.2,Nippon Medical School.3) *Ren Yogosawa1, Masafumi Ueda2, Hiroshi Fujisaki3, Norifumi Yamamoto1 |
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13:30-15:05
| 1P091 | Analysis of reaction path networks for isomerization of hydrocarbons (Graduate School of Engineering, Kyoto University1,Graduate School of Informatics, Kyoto University2,Graduate School of Informatics, Nagoya University3,Fukui Institute for Fundamental Chemistry, Kyoto University4) *Akane Emura1, Kanami Sugiyama1, Shin-ichi Minato2, Masahiro Higashi3, Hirofumi Sato1,4 |
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13:30-15:05
| 1P092 | Simulation of current-voltage characteristics and gas production in co-electrolysis reaction using Ni/YSZ electrode (Advanced R＆I Center, DENSO CORP.) *Kazuma Yanai, Chikara Watanabe, Taisuke Ono |
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13:30-15:05
| 1P093 | First-principle exploration on the conformational space of peptides and saccharides assisted by neural network potential (IAMS, Academia Sinica, Taipei, Taiwan1,MST, TIGP, Academia Sinica, Taipei, Taiwan2,NTU-MST, National Taiwan University, Taipei, Taiwan3,Chemistry, National Tsing Hua University, Hsinchu, Taiwan4) *Jer-lai Kuo1,2,3,4, Huu trong Phan1,2,4, Cao hieu Dong1,2,3, Pei-kang Tsou1, Po-jen Hsu1 |
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13:30-15:05
| 1P094 | Quantum chemical studies on effects of methoxy groups of 1,3,5-trimethoxybenzene in nucleophilic addition to N-methylmaleimide (Faculty of Liberal Arts and Sciences, Chukyo Univ.1,Graduate School of Informatics, Nagoya Univ.2) *Chizuru Muguruma1, Nobuaki Koga2 |
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13:30-15:05
| 1P095 | Variational coupled cluster method on quantum computer using Chebyshev expansion (Graduate School of Engineering Science, Osaka University1,Center for Quantum Information and Quantum Biology, Osaka University2) *Luca Erhart1, Yuichiro Yoshida2, Viktor Khinevich1, Wataru Mizukami1,2 |
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13:30-15:05
| 1P096 | The impact of metal atom configuration on the stability of high-entropy oxides (School of Engineering, Kyushu Univ.1,Faculty of Engineering Sciences, Kyushu Univ.2) *Toshiki Ueno1, Yuta Tsuji2 |
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13:30-15:05
| 1P097 | H/D isotope effects on the intramolecular hydrogen bonds and framework structures in biuret and its analogues analyzed by PIMD simulation (Gifu Univ.1,Tokyo Tech.2,Yokohama City Univ.3) *Kotomi Nishikawa1, Hikaru Tanaka1, Kazuaki Kuwahata2, Masanori Tachikawa3, Taro Udagawa1 |
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13:30-15:05
| 1P098 | Theoretical analysis of electron transfer reaction by an energy decomposition and extrapolation scheme and potential-crossing geometry optimization: a case study on intramolecular electron transfer reactions in organic molecules (Grad. School of Chem. Sci. and Eng., Hokkaido Univ.1,Department of Chemistry, Faculty of Science, Hokkaido Univ.2,ICReDD, Hokkaido Univ.3,JST-ERATO4) *Akihiro Mutsuji1, Satoshi Maeda2,3,4 |
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13:30-15:05
| 1P099 | Research on chemical shift changes in aqueous solutions containing heavy element ions (Graduate School of Engineering Science, UEC) *Keita Namatsu, Ryu Sato, Daisuke Kuwahara, Yoshimitsu Asakura |
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13:30-15:05
| 1P100 | Theoretical Analysis of Adsorption State on Solid Surface Using Neural Network Potentials (Graduate School of Engineering, The University of Tokyo) *Tomoya Kanno, Tatsushi Ikeda, Akira Nakayama |
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13:30-15:05
| 1P101 | Investigating the photo-relaxation mechanism of thymine in gas phase and in solution employing nonadiabatic ab initio molecular dynamics simulations depending on electron-correlation energy (Graduate School of Science and Technology, Sophia Univ.) *Hinata Goto, Shinkoh Nanbu |
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13:30-15:05
| 1P102 | Multi-Objective Bayesian Optimization to Explore Copolymerization Conditions and Interpret 4-Dimensional Pareto Front (Nara Institute of Science and Technology1,Keio University2,JSR Corporation3) *Hiromu Yamada1, Shogo Takasuka1, Shunto Oikawa1, Yosuke Harashima1, Tomoaki Takayama1, Aniruddha Nag1, Araki Wakiuchi1,3, Tsuyoshi Ando1, Tetsunori Sugawara3, Miho Hatanaka2, Tomoyuki Miyao1, Takamitsu Matsubara1, Yu-ya Ohnishi3, Hiroharu Ajiro1, Mikiya Fujii1 |
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13:30-15:05
| 1P103 | Development of reactive force field optimization program "reaxfit" and analysis of CO and H2 behavior on Co surface (Grad Sch Adv Sci Eng,Hiroshima Univ.) *Shogo Morisaki, Ryo Imai, Yusuke Kanematsu, David samuel Rivera rocabado, Takayoshi Ishimoto |
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13:30-15:05
| 1P104 | Herzberg–Teller Effect as a Phonon-Assisted Optical Transition (FIFC, Kyoto Univ.1,Graduate School of Engineering, Kyoto Univ.2) Wataru Ota1,2, *Tohru Sato1,2 |
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13:30-15:05
| 1P105 | Excited State Calculations of Gallylene Complexes with a Phenalenyl-Type Ligand (Graduate School of Engineering Science, Osaka University1,QIQB, Osaka University2,ICS-OTRI, Osaka University3,Graduate School of Engineering, Osaka University4,SRN-OTRI, Osaka University5) *Manaya Kawasaki1, Ryouhei Kishi1,2,3, Nijito Mukai4, Takuya Kodama3,4, Mamoru Tobisu3,4, Yasutaka Kitagawa1,2,3,5, Kohei Tada1 |
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13:30-15:05
| 1P106 | Quantum inverse iteration algorithm performance evaluation employing Gaussian-quadrature integration. (Department of Chemistry, Graduate School of Science, Kyoto University1,Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST)2) *Mauro Cainelli1, Reo Baba1, Yuki Kurashige1,2 |
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13:30-15:05
| 1P107 | Development of an approximate calculation method for highly excited states in lanthanide systems (Graduate School of Sci. Tech., Keio Univ.1,IMS2) *Soshi Ikuta1, Taichi Inagaki1, Miho Hatanaka1,2 |
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13:30-15:05
| 1P108 | Analysis on dissolution-state dependence of excitation energy of a fluorescent probe in a lipid bilayer membrane (Graduate School of Engineering Science, Osaka Univ.) *Ryo Okabe, Yuya Matsubara, Kento Kasahara, Nobuyuki Matubayasi |
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