Saturday, September 18 (13:20 - 15:00)
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
| 13:20-15:00 | 1P001 | Near-infrared spectroscopy in the overtone region and anharmonic calculations of H3O･Xn(X=Ar,CO,N2) clusters (Graduate School of Science, Tohoku Univ.1,Institute of Atomic and Molecular Science2) *Kazuyoshi Yano1, Asuka Fujii1, Qian-rui Huang2, Jer-lai Kuo2 |
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| 13:20-15:00 | 1P002 | Conformations of transition metal ion-crown ether complexes studied by cryogenic ion mobility-mass spectrometry (Graduate School of Science, Tohoku University) *Xi He, Fuminori Misaizu, Keijiro Ohshimo |
| 13:20-15:00 | 1P003 | Cryogenic ion trap infrared spectroscopy of hydrated protonated benzocaine -Intramolecular proton transfer by hydration- (Grad. Sch. of Sci. Tokyo Tech.1,Lab. for Chem. and Life Sci. Tokyo Tech.2,WRHI Tokyo Tech.3,Grad. Sch. of Life Sci. and Tech. Tokyo Tech.4,TU Berlin5) *Keisuke Hirata1,2,3, Fuad Haddad5, Otto Dopfer3,5, Shun-ichi Ishiuchi1,2,3, Masaaki Fujii2,3,4 |
| 13:20-15:00 | 1P004 | Molecular recognition of aromatic ring capsules studied by cold ion trap infrared spectroscopy-Sex hormone discrimination mechanism- (Faculty of Science. Tokyo University of Science1,Laboratory for chemistry and Life Science. Tokyo Institute of Technology.2,School of Materials and Chemical Technology. Tokyo Institute of Technology.3,School of Science. Tokyo Institute of Technology.4,Institute of Innovative Research WRIH. Tokyo Institute of Technology.5,Graduate School of Science. Tokyo University of Science.6,School of Life Science and Technology. Tokyo Institute of Technology.7) *Taiga Chiba1,2, Ryuki Sumida2,3, Keisuke Hirata2,4,5, Shun-ichi Ishiuchi2,4,5, Michito Yoshizawa2,3,5, Koichi Tsukiyama6, Masaaki Fujii2,5,7 |
| 13:20-15:00 | 1P005 | Microwave spectroscopic of tropospheric iodine compounds, INOx (x=1-3) (Graduate School of Science, Toho Univ.1,University of Lille2) *Akiko Nishitsunoi1, Hiroyuki Ozeki1, Stephane Bailleux2 |
| 13:20-15:00 | 1P006 | Temperature dependence of microscopic hydrogen bond structures of hydrated phenol cations: Spectral change in a low-temperature region (School of Science1,Graduate School of Science2) *Masatoshi Moto1, Takuma Okabe1, Masayoshi Ozeki2, Kenta Mizuse1, Haruki Ishikawa1 |
| 13:20-15:00 | 1P007 | Tracing photo-dissociation processes with hydrogen migration in methanol molecules with polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) (Dep. Phys., Univ. Toyama1,Graduate School of Science, Tohoku Univ.2) *Soki Goto1, Hao Xue2, Manabu Kanno2, Naoki Kishimoto2, Fukiko Ota1, Keisuke Hatada1, Kiyoshi Ueda2 |
| 13:20-15:00 | 1P008 | Selective bond breaking of CF4 molecules by ω-2ωIntense laser pulses (Grad. Sch. Science, Nagoya U1,Sch. Chem., Univ. Edinburgh2,RCMS, Nagoya U3) *Hiroka Hasegawa1, Tiffany Walmsley2, Akitaka Matsuda1, Akiyoshi Hishikawa1,3 |
| 13:20-15:00 | 1P009 | Stability of organic tetracation consisting of four atoms (Graduate School of Science, Osaka City University) Takashi Kawaguchi, Kosei Kitagawa, Kazuo Toyota, *Tomoyuki Yatsuhashi |
| 13:20-15:00 | 1P010 | Development of cryogenic gas-phase spectrometer for high-mass ions (Graduate School of Advanced Science and Engineering, Hiroshima University1,School of Science, Hiroshima University2) *Akihito Matsuyama1, Yasuaki Hirokawa1, Jidai Iriguchi1, Yuki Nakahigashi1, Masahiro Koyama2, Satoru Muramatsu1, Yoshiya Inokuchi1 |
| 13:20-15:00 | 1P011 | Development of quadrupole ion trap-time of flight mass spectrometer for photodissociation spectroscopy: design of ion optics (Graduate School of Advanced Science and Engineering, Hiroshima University1,School of Science, Hiroshima University2) *Jidai Iriguchi1, Yasuaki Hirokawa1, Akihito Matsuyama1, Masahiro Koyama2, Satoru Muramatsu1, Yoshiya Inokuchi1 |
| 13:20-15:00 | 1P012 | Investigation of the production of highly rotational excited NO from methyl nitrite using the potential energy surfaces with the dihedral coordinate (Graduate School of Advanced Science and Engineering. Hiroshima Univ.) *Kento Inoue, Ryo Shinohara, Yugo Unemi, Katsuyoshi Yamasaki, Hiroshi Kohguchi |
| 13:20-15:00 | 1P013 | Polarized hyper-Raman spectroscopy of liquid cyclohexane (Graduate School of Arts and Sciences, The University of Tokyo) *Tenri Morimoto, Masanari Okuno |
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| 13:20-15:00 | 1P014 | Attempt for detecting initial reactant state for photoinduced fast bimolecular reaction between terthiophene and carbon tetrachloride (Dep Chem Gakushuin U) Yuki Otomo, Tsukasa Tokita, *Koichi Iwata |
| 13:20-15:00 | 1P015 | [Withdraw] |
| 13:20-15:00 | 1P016 | Nonresonant two-photon absorption spectrum of rhodamine B in near-infrared studied by optical-probing photoacoustic spectroscopy (Grad. Sch. Sci., Eng., Aoyama Gakuin Univ.) *Ayumi Tahara, Wataru Kashihara, Tadashi Suzuki |
| 13:20-15:00 | 1P017 | Observation of aggregation state in CO2 storage process in phosphate anionic ionic liquids by Raman scattering (Graduate School of Science, Chiba Univ.1,Toyota physical and chemical research institute2) *Hiroshi Takumi1, Toshiyuki Itou2, Keiko Nishikawa2, Takeshi Morita1 |
| 13:20-15:00 | 1P018 | Evaluation of Hydrogen Bond Basicity of Water-Alcohol Mixtures under Various Thermodynamic States including Supercritical Region by Raman Spectroscopy (Graduate School of Science and Engineering, Doshisha Univ.1,Faculty of Science and Engineering, Doshisha Univ.2) *Yasutaka Okamoto1, Takatsugu Endo2, Yoshifumi Kimura1,2 |
| 13:20-15:00 | 1P019 | Temperature control of strong coupling in vibration-cavity coupled liquid crystals (Graduate School of Science and Technology, NAIST) *Garrek Stemo, Hayata Yamada, Hiroyuki Katsuki, Hisao Yanagi |
| 13:20-15:00 | 1P020 | Efforts for spectroscopy and visualization of ultra-short-lived trace nuclide astatine compounds (IRS,Osaka Univ.1,Graduate School of Medicine, Osaka Univ.2) *Takahiro Teramoto1, Kazuhiro Ooe2, Atsushi Toyoshima1 |
| 13:20-15:00 | 1P021 | [Withdraw] |
| 13:20-15:00 | 1P022 | Modeling solvent effects on electronic spectra of aniline (Kyushu Univ.) *Takumi Watanabe, Kazuhiko Ohashi |
| 13:20-15:00 | 1P023 | Delayed freezing time of micro droplets of water in a vacuum by addition of ethylene glycol (Graduate School of Science, Kyushu Univ.) *Takuya Yoshioka, Takefumi Handa, Tamon Kusumoto, Masashi Arakawa, Takuya Horio, Akira Terasaki |
| 13:20-15:00 | 1P024 | Formation of carbonate-bridged rare earth equilateral triangle in sandwich-type polyoxometalates: field-induced SMMs (Graduate School of Environmental Science1,Research Institute for Electronic Science2) *Dongfang Wu1, Kiyonori Takahashi1,2, Kenta Kokado2,1, Ruikang Huang1,2, Chen Xue1,2, Takayoshi Nakamura1,2 |
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| 13:20-15:00 | 1P025 | Composition-tunable photoluminescence and electrical property in one-dimensional lead mixed halide perovskite-like compounds (Research Institute for Electronic Science, Hokkaido University1,Graduate School of Environmental Science, Hokkaido University2,College of Chemistry and Molecular Engineering, Nanjing Tech University3,Department of Chemistry, Hiroshima University4) *Chen Xue1,2, Xiao-ming Ren3, Sadafumi Nishihara4, Kiyonori Takahashi1,2, Takayoshi Nakamura1,2 |
| 13:20-15:00 | 1P026 | [Withdraw] |
| 13:20-15:00 | 1P027 | Synthesis and characterization of charge transfer complexes with 5,11-dihydroindolo[3,2-b]carbazole derivatives (Faculty of Science, Tohoku Univ.1,Graduate School of Science, Tohoku Univ.2) *Yuta Chiba1, Shuntaro Yamanaka2, Shohei Koyama2, Shinya Takaishi2, Hiroaki Iguchi2 |
| 13:20-15:00 | 1P028 | Accurate structure analysis of ice VII by single-crystal and powder neutron diffraction under high pressure (Grad. School of Sci., UTokyo1,Sorbonne Univ.2,Institut Laue-Langevin3,CROSS4,JAEA5,GRC, Ehime Univ.6,IMR, Tohoku Univ.7) *Keishiro Yamashita1, Kazuki Komatsu1, Stefan Klotz2, Oscar Fabero3, Maria t. Fernandez-diaz3, Jun Abe4, Shinichi Machida4, Takanori Hattori5, Tetsuo Irifune6, Toru Shinmei6, Kazumasa Sugiyama7, Toru Kawamata7, Hiroyuki Kagi1 |
| 13:20-15:00 | 1P029 | Guest-induced magnesium ion conduction in a neutral covalent organic framework (Graduate School of Science, Tokyo University of Science) *Jumpei Fukuda, Masaaki Sadakiyo |
| 13:20-15:00 | 1P030 | Effect on electrochemical properties in structural change of LiF-MO(M=Ni, Mn) cathode active materials (Graduate School of Integrated Science and Technology, Shizuoka Univ.) *Yuki Yoshida, Chinatsu Hikida, Yasumasa Tomita |
| 13:20-15:00 | 1P031 | Electron-phonon Interaction and Fröhlich Polaron Diffusion of Ferroelectric Perovskite Materials (ESICB, Kyoto Univ.) *Koichi Yamashita, Masanori Kaneko |
| 13:20-15:00 | 1P032 | Structures and physical properties of radical anion salts of TCNQ derivatives with mono-alkylated DABCO (Graduate School of Science, Kyoto Univ.1,Agency of Health, Safety and Environment, Kyoto Univ.2) *Ryohei Ogawa1, Kohdai Ishida1, Syota Okamoto1, Manabu Ishikawa1,2, Yoshiaki Nakano1,2, Akihiro Otsuka1,2, Hideki Yamochi1,2 |
| 13:20-15:00 | 1P033 | Theoretical studies on electronic properties and magnetic interactions in YMn3O4 complex by CASCI-DMRG,-QMC methods (Grad. Sch. Science, Osaka Univ.1,RIKEN R-CCS2,ISIR, Osaka Univ.3) *Takashi Kawakami1,2, Marie Tsuchikawa1, Yuta Suzuki1, Koichi Miyagawa3, Shusuke Yamanaka1, Mitsutaka Okumura1, Takahito Nakajima2, Kizashi Yamaguchi3 |
| 13:20-15:00 | 1P034 | Preparation of Azulen-1-CONHCH2SO3- and Azulen-2-NHCOCH2SO3-, and its charge-transfer salts (Graduate School of Science, Osaka University) *Taiki Oyama, Hiroki Akutsu, Yasuhiro Nakazawa |
| 13:20-15:00 | 1P035 | Evaluation of the carrier transport properties of pentacene derivatives using simultaneous measurement systems of filed effect transistor properties and electrically detected ESR (Graduate School of Science, Osaka City University1,Graduate School of Science, Nagoya University2) *Hina Kobayashi1, Nishiki Minami1, Kohei Yoshida1, Ken Kato1, Michio Matsushita2, Yoshio Teki1 |
| 13:20-15:00 | 1P036 | Structural phase transition inducted by rotational motion of the dabco-based coordination polymer (Graduate School of Science and Technology for Innovation, Yamaguchi Univ.1,Research Institute for Electronic Science, Hokkaido Univ.2) *Naomi Fujikawa1, Kiyonori Takahashi2, Takayoshi Nakamura2, Ryo Tsunashima1 |
| 13:20-15:00 | 1P037 | DT-TTF derivatives containing a fluorene moiety: structures and properties of their radical cation salts (Graduate School of Science and Engineering, Ehime University1,Research Unit for Power Generation and Storage Materials, and Research Unit for Development of Organic Superconductors, Ehime University2) *Masahiro Fujisaki1, Yan Wang1, Takashi Shirahata1,2, Yohji Misaki1,2 |
| 13:20-15:00 | 1P038 | Photoresponsivity of an Organic Mott-insulator Thin Film (Graduate School of Science and Technology, Kumamoto Univ1,Faculty of Advanced Science and Technology, Kumamoto Univ2) *Keiho Yuge1, Masaki Matsuda2 |
| 13:20-15:00 | 1P039 | Heterodyne-detected sum frequency generation spectroscopy of isotopically diluted water surface (Graduate School of Science and Engineer, Saitama University) *Yuki Goto, Miyuki Sakaguchi, Takuhiro Otosu, Shoichi Yamaguchi |
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| 13:20-15:00 | 1P040 | Heterodyne-detected sum frequency generation spectroscopy of air/methanol aqueous solution interfaces (Graduate School of Science and Engineering, Saitama Univ.) *Yushi Kurusu, Miyuki Sakaguchi, Takuhiro Otosu, Shoichi Yamaguchi |
| 13:20-15:00 | 1P041 | In-situ observation of model magnesium battery interfaces using interface selective nonlinear spectroscopy (RIKEN1,RAP2,NIMS3) *Satoshi Nihonyanagi1,2, Toshihiko Mandai3, Tahei Tahara1,2 |
| 13:20-15:00 | 1P042 | Topology effects on the interfacial activity of cyclic polyethylene glycol and Pluronic surfactants (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Engineering, Kyoto Univ.2,Faculty of Engineering, Hokkaido Univ.3) *Tomohisa Watanabe1, Satoru Chimura1, Yubo Wang1, Daichi Ida2, Takuya Yamamoto3 |
| 13:20-15:00 | 1P043 | [Withdraw] |
| 13:20-15:00 | 1P044 | High-sensitivity analysis of photochemical reaction products from methanol on ice surface. (Hokkaido univ.) *Atsuki Ishibashi, Hiroshi Hidaka, Yasuhiro Oba, Akira Kouchi, Naoki Watanabe |
| 13:20-15:00 | 1P045 | Constant-charge polarizable electrode MD method and analysis of interfacial dynamics (Graduate School of Engineering, Kyoto Univ.1,ESICB, Kyoto Univ.2,FIFC, Kyoto Univ.3) *Ken Takahashi1, Hiroshi Nakano1,2, Hirofumi Sato1,2,3 |
[Clusters/particles/nanostructures]
| 13:20-15:00 | 1P046 | Multi-photon photoluminescence induced on gold nanoparticle thin film (Graduate School of Advanced Science and Engineering, Waseda Univ.) *Atsuko Jimbo, Kohei Imura |
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| 13:20-15:00 | 1P047 | Electronic structure and NMR spectra of Na clusters in Na-ion batteries (Graduate School of Science, Japan Women's Univ.1,Elements Strategy Initiative for Catalysts and Batteries, Kyoto University2) *Ayane Suzaki1, Azusa Muraoka1, Koichi Yamashita2 |
| 13:20-15:00 | 1P048 | Elucidation of ligand desorption process of thiolate-protected gold clusters on oxide support (Graduate School of Science, Tokyo University of Science1,Institute for Chemical Research, Kyoto University2,Graduate School of Science, Tokyo Metropolitan University3) *Momoko Hirata1, Yuki Akinaga1, Tokuhisa Kawawaki1, Ryo Takahata2, Miori Kataoka3, Soichi Kikkawa3, Toshiharu Teranishi2, Seiji Yamazoe3, Yuichi Negishi1 |
| 13:20-15:00 | 1P049 | Photon upconversion using ligand-protected gold clusters as triplet sensitizers (Graduate School of Science, Rikkyo Univ.1,Department of Science, Shizuoka Univ.2) *Yuki Wada1, Yoshiki Niihori1, Takumi Yoshiba2, Kenji Kobayashi2, Masaaki Mitsui1 |
| 13:20-15:00 | 1P050 | All-atomistic molecular dynamic simulation on the temperature response of poly(glycidyl ether)s with oligoethylene-oxide sidechains terminated with alkyl head (Hokkaido University Graduate School of Chemical Sciences and Engineering1,Graduate school of Engineering, Hokkaido University2) *Erika Terada1, Shin-ichiro Sato2 |
| 13:20-15:00 | 1P051 | Synthesis and structure of sulfonate-protected new metal nanoclusters (Graduate School of Science, Tokyo University of Science) *Shun Kato, Mana Nakamoto, Sakiat Hossain, Tokuhisa Kawawaki, Yuichi Negishi |
| 13:20-15:00 | 1P052 | A DFT study on the trapping of CH3I by silver-exchange faujasite zeolite (KYOTO INSTITUTE OF TECHNOLOGY) *Aki Yoshida, Takashi Yumura |
| 13:20-15:00 | 1P053 | Photoelectron spectroscopy of thiolate protected silver cluster [XAg16(S-C6H4C(CH3)3)12]3– (X = Au, Ag) in the gas phase (Graduate School of Science, Univ. of Tokyo1,ESICB, Kyoto Univ.2) *Katsunosuke Nakamura1, Shun Ito1, Kiichirou Koyasu1,2, Tatsuya Tsukuda1,2 |
| 13:20-15:00 | 1P054 | Observation of alloy sub-nanoparticles using scanning electron microscopy (STEM) (Tokyo Tech. Lab. Chem. and Life. Sci.1,JST-ERATO2) *Satoru Takahashi1, Yoko Hayashi2, Takane Imaoka1,2, Kimihisa Yamamoto1,2 |
| 13:20-15:00 | 1P055 | Irradiation of atmospheric pressure nonequilibrium plasma to [Au9(PPh3)8]3+: Formation of novel CN-containing gold clusters (Graduate School of Science, The Univ. of Tokyo1,ESICB, Kyoto Univ.2) *Sojiro Emori1, Shinjiro Takano1, Kiichirou Koyasu1,2, Tatsuya Tsukuda1,2 |
| 13:20-15:00 | 1P056 | Thermal Stability of Phosphine Protected Metal Clusters (Graduate School of Science, Tokyo Metropolitan Univ.1,Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto Univ.2,Institute for Chemical Research, Kyoto Univ.3,Institute for Molecular Research4,Japan Synchrotron Radiation Research Institute (JASRI)5,Graduate School of Science, Tokyo Univ. of Science6,Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency7) *Tomoki Matsuyama1, Soichi Kikkawa1,2, Yu Fujiki1, Mio Tsukada1, Hikaru Takaya3,4, Nobuhiro Yasuda5, Kiyofumi Nitta5, Naoki Nakatani1, Yuichi Negishi6, Seiji Yamazoe1,2,7 |
| 13:20-15:00 | 1P057 | Theoretical Insight into Catalytic Mechanism of GH11 Xylanase (AIST/TherMAT1,ORNL2) *Toyokazu Ishida1, Jerry Parks2, Jeremy Smith2 |
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| 13:20-15:00 | 1P058 | Identification of species and growth phase of bacteria by using machine learning of single-cell Raman data : what kind of molecular species is it the key? (Graduate School of Science and Engineering, Kwansei Gakuin Univ.) *Nodoka Oda, Nanako Kanno, Shinsuke Shigeto |
| 13:20-15:00 | 1P059 | Development of multi-level layered elongation method and its application to the analysis of bulge-recognition molecule (Interdisciplinary Graduate School of Engineering Sciences, Kyushu University1,The Institute of Scientific and Industrial Research, Osaka University2) *Keisuke Hisama1, Yuuichi Orimoto1, Anna Pomogaeva1, Kazuhiko Nakatani2, Yuriko Aoki1 |
| 13:20-15:00 | 1P060 | Nonlinier multimodal imaging of Drosophilia early embryo. (Ph.D. Program in Humanics, Univ. of Tsukuba.1,IIIS, Univ. of Tsukuba.2,TARA, Univ. of Tsukuba.3,Dept. of Chemistry, Kyushu Univ.4,Faculty of Pure and Applied Sciences, Univ. of Tsukuba.5) *Murakami Yusuke1,2, Yoshiki Hayashi3, Hideaki Kano4, Kentaro Shiraki5 |
| 13:20-15:00 | 1P061 | xenoBiotic: Ames mutagenicity predictor (2021) (Faculty of Regional Studies, Gifu Univ.1,xenoBiotic Inc.2,Institute of Transformative Bio-Molecules, Nagoya Univ.3,Professor Emeritus, Gifu Univ.4) *Toshihiko Sawada1,2, Tomohiro Hashimoto1, Hiroaki Wasada1, Ayato Sato3, Shinzo Kagabu4 |
| 13:20-15:00 | 1P062 | Accurate determination of folding landscape of biopolymers with sub-microsecond time resolution using two-dimensional fluorescence lifetime correlation spectroscopy: A simulation study on the transition state and transition path time (Molecular Spectroscopy Laboratory, RIKEN, Japan1,Ultrafast Spectroscopy Research Team, RIKEN Center for Advanced Photonics, Japan2) *Bidyut Sarkar1, Kunihiko Ishii1,2, Tahei Tahara1,2 |
| 13:20-15:00 | 1P063 | Hyper-Raman spectroscopic investigation of amide bands of N-methylacetamide (Graduate School of Arts and Sciences) *Masaya Asakura, Masanari Okuno |
| 13:20-15:00 | 1P064 | Structural specificity of heliorhodopsin chromophore revealed by retinal analog substitution (Graduate School of Science, Osaka Univ.1,Weizmann Institute of Science2) *Taito Urui1, Ishita Das2, Mordechai Sheves2, Misao Mizuno1, Yasuhisa Mizutani1 |
| 13:20-15:00 | 1P065 | Quantum control of isotope-selective molecular orientation (QST1,JAEA2,Graduate School of Science, Tohoku Univ.3) *Yuzuru Kurosaki1, Keiichi Yokoyama2, Yukiyoshi Ohtsuki3 |
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| 13:20-15:00 | 1P066 | Theoretical study of the Si/C mixed cyclooctatetraenes and their valence isomers. (Graduate School of Science and Technology, Gunma Univ.) *Ryuta Ikutomo, Takako Kudo |
| 13:20-15:00 | 1P067 | Theoretical investigation of lattice size dependence on cesium ion affinity of prussian blue analogues (Graduate School of Science. Kyushu Univ.1,Faculty of Science, Kasetsart Univ.2,Graduate School of Engineering, The Univ. of Tokyo3) *Daeyun Lee1, Nirun Ruankaew2, Saree Phongphanphanee2, Akira Nakayama3, Norio Yoshida1, Haruyuki Nakano1 |
| 13:20-15:00 | 1P068 | Quantum chemical study on adsorption of H2O in silicene (Yokohama National University) *Naomichi Ichimura, Kota Sato |
| 13:20-15:00 | 1P069 | Theoretical analysis on properties of ground and excited states for photodissociation of C-O bond in polycarbonate (Department of Material Sciences, Faculty of Engineering Sciences, Kyushu Univ.) *Xiao Huang, Yuichi Orimoto, Yuriko Aoki |
| 13:20-15:00 | 1P070 | Computational analysis for the organic reaction and its application to post-modification reaction processes (Grad. Sch. of Sci. and Tech., Gunma Univ.) *Kiho Matsubara, Kota Fukasawa, Hideki Amii, Ryohei Kakuchi |
| 13:20-15:00 | 1P071 | Prediction of reaction pathways using chemical reaction networks and machine learning (Graduate School of Natural Science, Kanazawa University) *Honoka Kojima, Tomonori Ida, Motohiro Mizuno |
| 13:20-15:00 | 1P072 | DFT study of manganese-catalyzed ammonia oxidation in dinitrogen (Faculty of Pharmaceutical Sciences, Toho Univ.1,School of Engineering, Univ. of Tokyo2) *Ken Sakata1, Hiroki Toda2, Shogo Kuriyama2, Yoshiaki Nishibayashi2 |
| 13:20-15:00 | 1P073 | Development of an Optimization Method for Glycan Force Field Parameters Using Machine Learning (Graduate School of System Informatics, Kobe University1,Department of Physics, Kumamoto University2,WithMetis Co., Ltd.3) *Makoto Ikejo1, Hirofumi Watanabe3, Kohei Shimamura2, Shigenori Tanaka1 |
| 13:20-15:00 | 1P074 | Molecular Design Strategy for Photosensitizers by Controlling Spin-Orbit Coupling (Graduate School of Science and Technology, Keio Univ.) *Shigeki Gocho, Taichi Inagaki, Miho Hatanaka |
| 13:20-15:00 | 1P075 | Efficient time evolution based on operator transformation: extension of three-term recurrence-relation method to imaginary time evolution (Faculty of Science, Hokkaido Univ.1,WPI-ICReDD, Hokkaido Univ.2,ESICB, Kyoto Univ.3) *Tomoko Akama1, Masato Kobayashi1,2,3, Tetsuya Taketsugu1,2,3 |
| 13:20-15:00 | 1P076 | Theoretical study of water molecule photodissociation reaction dynamics on ice surface (Grad. School of Chem. Sci. and Eng., Hokkaido Univ.1,Fac. Sci., Hokkaido Univ.2,WPI-ICReDD, Hokkaido Univ.3) *Jo Sakugawa1, Takuro Tsutsumi2, Yuta Iwabuchi1, Kenichiro Saita2, Tetsuya Taketsugu2,3 |
| 13:20-15:00 | 1P077 | Quantum chemistry of Schrödinger level III. Development of the variational FC-sij program using one- and two- electron integrals only (QCRI) *Yusaku Kurokawa, Hiroshi Nakatsuji |
| 13:20-15:00 | 1P078 | Atomistic simulation of (Pyridylamido)Hf-catalyzed chain transfer olefin polymerization: Effect of catalyst structure and chain transfer on monomer consumption rate (Graduate School of Informatics, Nagoya Univ.1,JST-CREST2,ESICB, Kyoto Univ3,Future Value Creation Research Center, Nagoya Univ.4) *Katsuhisa Yasoshima1, Nana Misawa1, Yuichi Suzuki1, Masataka Nagaoka1,2,3,4 |
| 13:20-15:00 | 1P079 | Theoretical study on vibronic couplings of singlet fission diabatic states in pentacene crystals (Graduate School of Engineering Science, Osaka Univ.1,CSRN, Osaka University2,QIQB-IARI, Osaka University3,ICS-OTRI, Osaka University4,RCSEC, Osaka University5) *Takayoshi Tonami1, Kenji Okada1, Hajime Miyamoto1, Ryota Sugimori1, Ryota Sakai1, Kazuaki Tokuyama1, Masayoshi Nakano1,2,3,4,5 |
| 13:20-15:00 | 1P080 | Theoretical study on molecular packing dependence of singlet fission dynamics in pentacene linear aggregate models: comparison between slip-stack and herringbone configurations (Graduate School of EngineeringScience, Osaka Univ.1,CSRN, Osaka Univ.2,QIQB, Osaka Univ.3,ICS, Osaka Univ.4,RCSEC, Osaka Univ.5) *Kazuaki Tokuyama1, Hajime Miyamoto1, Kenji Okada1, Masayoshi Nakano1,2,3,4,5 |
| 13:20-15:00 | 1P081 | The importance of dynamical electron correlation in excited state calculations of molecular aggregates (Graduate School of Science, Kyoto Univ.) *Soichiro Nishio, Yuki Kurashige |
| 13:20-15:00 | 1P082 | Analysis of terahertz vibrational modes in crystalline barbital using first-principles calculations (Toray Research Center, Inc.) *Keisuke Sawada, Ryoichi Kumazawa |
| 13:20-15:00 | 1P083 | Development of a grand canonical molecular dynamics method for the interface of solution systems (Graduate School of Science, Tohoku Univ.) *Iori Imaizumi, Tomonori Hirano, Nobuya Naito, Akihiro Morita |
| 13:20-15:00 | 1P084 | Solvent fracture simulation of PMMA by all-atom molecular dynamics (Graduate School of Engineering, Nagoya Univ.) *Minoru Shimooka, Wataru Shinoda, Daiki Miyake, Mitsuo Hara, Kazushi Fujimoto |
| 13:20-15:00 | 1P085 | Theoretical study on CO adsorption of Ag twinned nanoparticles supported on γ-Al2O3(110) surface (Graduate School of Engineering, Nagoya University1,Elements Strategy Initiative for Catalysts and Batteries2) *Kyoichi Sawabe1,2, Atsushi Satsuma1,2 |
| 13:20-15:00 | 1P086 | Theoretical study on calculation method dependence of two-photon absorption properties of open-shell singlet molecules (Graduate School of Engineering Science, Osaka Univ.1,CSRN, Osaka Univ.2,QIQB, Osaka Univ.3,ICS, Osaka Univ.4,RCSEC, Osaka Univ.5) *Masako Yokoyama1, Ryohei Kishi1,3,5, Masayoshi Nakano1,2,3,4,5 |
| 13:20-15:00 | 1P087 | Ideal plasmon states in the spherically symmetric Nilsson model for magic-number clusters (OUJ1,ESICB, Kyoto Univ.2) Kiyohiko Someda1, *Tomokazu Yasuike1,2 |
| 13:20-15:00 | 1P088 | Study on electronic states of the active site in PETase by canonical molecular orbital method (School of Engineering, the Univ. of Tokyo1,IIS, the Univ. of Tokyo2) *Tianyu Wang1, Toshiyuki Hirano2, Fumitoshi Sato2 |
| 13:20-15:00 | 1P089 | Analysis of the halogen-atom dependence of the electrostatic anisotropy and polarization properties of halogen-bonding systems based on electron densities (Faculty of Engineering, Shizuoka Univ.) *Takanori Sakai, Hajime Torii |
| 13:20-15:00 | 1P090 | The differences between the dynamics of the ATP-bound and unbound HSP70 (BOST, KINDAI Univ.) *Lisa Matsukura, Naoyuki Miyashita |
| 13:20-15:00 | 1P091 | DFT Study on the Chemoselective Transesterification of Methyl Acrylate with Benzyl Alcohol Catalyzed by Magnesium(II) Aryloxides (ICAT, Hokkaido U.1,Graduate School of Engineering, Nagoya U.2,Graduate School of Pharmaceutical Sciences, Kobe Pharmaceutical U.3) *Manussada Ratanasak1, Jie Qi ng2, Hiro Arima2, Takuya Mochizuki2, Kohei Toh2, Kai Matsui2, Manabu Hatano3, Kazuaki Ishihara2, Jun-ya Hasegawa1 |