Wednesday, September 13
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
- 2P001～2P012
- Presentations by high school students in Osaka Prefecture
[Gas phase]
13:30-15:10
| 2P013 | Stepwise microsolvation of protonated methanol clusters by benzene toward their benzene solution (Gaduate School of Science, Tohoku University) *Takeru Kato, Asuka Fujii |
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13:30-15:10
| 2P014 | Classical trajectory calculations for Penning ionization of aromatic molecules in a seeded molecular beam (UEC) *Jun Motoyoshi, Ryo Takahashi, Yoshihiro Yamakita |
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13:30-15:10
| 2P015 | VUV photochemistry of isothiazole isolated in a low-temperature matrix (Dep. Natural Sciences, Tokyo Denki Univ.) *Jun Miyazaki |
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13:30-15:10
| 2P016 | Conformational stability of benzyl methyl ether hydrogen-bonded clusters with water and methanol (Fukuoka University) *Yuji Yamada, Kohei Nishizono, Shizuka Okajima, Yoshinori Nibu |
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13:30-15:10
| 2P017 | High resolution laser spectroscopy of S1-S0 transition of carbazole (Graduate School of Science, Kobe Univ.1,Molecular Photoscience Research Center, Kobe Univ.2) *Shota Ooiwamoto1, Shoya Ueda1, Shinji Kuroda1, Shunji Kasahara2 |
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13:30-15:10
| 2P018 | Non planarity of trans-stilbene: An exploration with the supersonic-jet electronic spectroscopy (Graduate School of callege of engineering,Nihon Univ.1,Callege of engineering,Nihon Univ.2) *Kohei Chiba1, Ryoko Suzuki1, Katsuhiko Okuyama2 |
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13:30-15:10
| 2P019 | Classical and quantum dynamics calculations of the infrared photodissociation in H3O+-Ar: vibrational relaxation processes and their dependence on excited modes (Graduate School of Science, Tohoku Univ.) *Takumi Koshiba, Mizuhiro Kominato, Yuri Ito, Manabu Kanno, Keijiro Ohshimo, Hirohiko Kono, Fuminori Misaizu |
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13:30-15:10
| 2P020 | Structure deformation of heated microscopic ice observed by infrared spectroscopy on Benzene-Water clusters (Ochanomizu Univ.1,Ochanomizu Univ.2) *Ririka Nakajima1, Mitsuhiko Miyazaki2 |
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13:30-15:10
| 2P021 | Cold gas-phase spectroscopy of intermediates of Suzuki-Miyaura coupling (Faculty of Science, Hiroshima Univ.1,Graduate School of Science and Engnieering, Hiroshima Univ.2) *Yuki Nakamura1, Shiori Machida2, Satoru Muramatsu2, Yoshiya Inokuchi2 |
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13:30-15:10
| 2P022 | Design of ion guides in cryogenic photodissociation spectrometer based on ion optics simulations (Faculty of Science, Hiroshima Univ.1,Graduate School of Advanced Science and Engineering, Hiroshima Univ.2) *Minehiro Shikata1, Jidai Iriguchi2, Masahiro Koyama2, Satoru Muramatsu2, Yoshiya Inokuchi2 |
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13:30-15:10
| 2P023 | Dissociative ionization of vibrationally excited NO2 in two-color intense laser fields by ion momentum imaging (Grad. Sc. Sci, Nagoya U1,RCMS, Nagoya U2) *Yuki Ono1, Mizuki Kato1, Hiroka Hasegawa1, Akitaka Matsuda1, Akiyoshi Hishikawa1,2 |
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[Solid phase]
13:30-15:10
| 2P024 | Low-frequency Raman spectroscopy in 1-bromo-adamantane plastic crystals (Graduate School of Science and Engineering, Ritsumeikan University) *Hirofumi Nema, Yasuhiro Fujii, Akitoshi Koreeda |
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13:30-15:10
| 2P025 | The Effect of Intralayer Interaction on the Morphologies of Surface Segregated Layer Composed of Rod-shaped Molecules (RIKEN CEMS) *Takaho Yokoyama, Keisuke Tajima |
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13:30-15:10
| 2P026 | Synthesis of 6SH-triptycene and application to cathode materials for rechargeable batteries (Graduate School of Science, Tohoku Univ.) *Wataru Murakami, Ryojun Toyoda, Ryota Sakamoto, Shinya Takaishi |
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13:30-15:10
| 2P027 | First-principles calculations of optical properties and defect structures of Ge-alloyed Sn perovskites (Graduate School of Bionanoscience, Yokohama City Univ.1,Dept. of Math., Phys. and Comp. Science, Japan Women's Univ.2) Masanori Kaneko1, Sana Kogure2, Suzune Omori2, Azusa Muraoka2, *Koichi Yamashita1 |
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13:30-15:10
| 2P028 | Solid-state ion exchange and physical properties of Na(dibenzo[18]crown-6)[Ni(dmit)2](CH3CN)2 with supramolecular channel structure (Graduate School of Advanced Science and Engineering, Hiroshima Univ.1,International Institute for SKCM2, Hiroshima Univ.2,Department of Chemical and Biological Engineering, National Institute of Technology, Ube College3,CResCent, Hiroshima Univ.4,IAMR, Hiroshima Univ.5,IMRAM, Tohoku Univ.6,RIES, Hokkaido Univ.7,PRESTO, JST8) *Sho Nagata1, Chisato Kato1, Goulven Cosquer1,2, Masaru Fujibayashi3, Katsuya Inoue1,2,4,5, Tomoyuki Akutagawa6, Kiyonori Takahashi7, Takayoshi Nakamura7, Sadafumi Nishihara1,4,5,8 |
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13:30-15:10
| 2P029 | Molecular Assembly Structures and Physical Properties of 9-MethylCarbazoledicarboxamide Derivative (Graduate School of Engineering, Tohoku University1,Institute of Multidisciplinary Research for Advanced Materials, Tohoku University2,Faculty of Science, Shinshu University3) *Ryohei Mizoue1, Shun Dekura1,2, Takashi Takeda3, Tomoyuki Akutagawa1,2 |
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13:30-15:10
| 2P030 | Synthesis and photoluminescence properties of gold(I) dinuclear complexes with a dimercaptan and diphosphines (Graduate School of Science, Osaka Univ.1,Asahi Chemical Co. Ltd.2) *Taichi Baba1, Nobuto Yoshinari1, Daisuke Yamashita2 |
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13:30-15:10
| 2P031 | Nonliner optical imaging of the polar crystal (tetraethylammonium)2[MnN(CN)4]·3H2O (Graduate School of Science, Kyushu Univ.) *Kyosuke Tanaka, Junichi Yanagisawa, Ryosuke Oketani, Ryo Ohtani, Masaaki Ohba, Hideaki Kano |
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13:30-15:10
| 2P032 | Blueshift in terahertz absorption spectra of galactitol microcrystals (Graduate School of Integrated Science and Technology, Shizuoka Univ.1,Research Institute of Electronics, Shizuoka Univ.2,Molecular Photoscience Research Center, Kobe Univ.3,Center for Condensed Matter Sciences, National Taiwan Univ.4) *Kippei Shoji1, Makoto Otsuka2, Keisuke Tominaga3, Feng Zhang3, Michitoshi Hayashi4, Tetsuo Sasaki1,2 |
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[Surface/Interface]
13:30-15:10
| 2P033 | In situ observation of CO2 hydrogenation on single-crystal Cu surfaces by polarization-modulation infrared reflection absorption spectroscopy (Graduate School of Science, Kyoto Univ.) *Hiroki Yasumura, Takanori Koitaya, Naoki Nagatsuka, Kazuya Watanabe |
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13:30-15:10
| 2P034 | Electronic structure of lipid thin films using multiple-angle incidence attenuated total reflectance spectroscopy in the far-ultraviolet region (Graduate School of Science and Engineering,Kindai University) *Yoshiki Hanjo, Yusuke Morisawa |
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13:30-15:10
| 2P035 | Interaction between deep ultraviolet near-field on indium nanoparticles and molecules (Graduate School of Science, Kyoto Univ.) *Ryoto Matsuguchi, Naoki Nagatsuka, Takanori Koitaya, Kazuya Watanabe |
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13:30-15:10
| 2P036 | Theoretical study on primary amine synthesis by Pt-supported TiO₂ photocatalyst (Graduate School of Science, Osaka Univ) *Taiki Toyao, Kenta Okuma, Takashi Kawakami, Syusuke Yamanaka, Mitutaka Okumura |
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13:30-15:10
| 2P037 | Isotope effect of molecular orientation arrangements in ice thin films on Pt vicinal surfaces (Graduate School of Science, Kyoto Univ.) *Takumi Otsuki, Naoki Nagatsuka, Noboru Shibata, Takanori Koitaya, Kazuya Watanabe |
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13:30-15:10
| 2P038 | Investigation of the size effect of gold-supported titanosilicate catalyst on the propylene epoxidation reaction. (Graduate School of Science, Osaka Univ.) *Yasutaka Hamada, Takashi Kawakami, Syusuke Yamanaka, Mitsutaka Okumura |
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13:30-15:10
| 2P039 | Modification of electronic states in tetraphenylporphyrin thin film by polariton formation (Graduate School of Science, Kyoto Univ.) *Jingyang Liu, Naoki Nagatsuka, Takanori Koitaya, Kazuya Watanabe |
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13:30-15:10
| 2P040 | Dynamics of adsorbed CO2 in a metal-organic framework studied by solid-state NMR (Grad. Sch. Nat. Sci. Tech., Kanazawa Univ.1,Grad. Sch. Tech. Ind. Soc. Sci., Tokushima Univ.2,Nanomaterials Res. Inst., Kanazawa Univ.3) *Takuya Kurihara1, Munehiro Inukai2, Motohiro Mizuno3 |
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[Biomolecules]
13:30-15:10
| 2P041 | Fluorescence resonance energy fransfer (FRET) processes of enhanced green fluorescent protein (eGFP) observed by picosecond time-resolved fluorescence anisotropy measurements (Graduate School of Science, Toho University1,Faculty of Science, Toho University2) *Yuna Kinoshita1, Mamoru Shigeno1, Haruko Hosoi1,2 |
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13:30-15:10
| 2P042 | Observation of the Chromophore Structure of Sodium Ion-Pumping Protein KR2 in Lipid Bilayer Environment (Graduate School of Science, Osaka Univ.1,Graduate School of Engineering, Nagoya Institute of Technology2) *Taiki Nakamura1, Misao Mizuno1, Hideki Kandori2, Yasuhisa Mizutani1 |
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13:30-15:10
| 2P043 | Application study of selective dimerization reaction of photosensor eBLUF (Graduate School of Science, Kyoto Univ.1,Graduate School of Biostudies, Kyoto Univ.2) *Takafumi Kuno1, Yusuke Nakasone1, Kazuhiro Sakamaki2, Masahide Terazima1 |
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13:30-15:10
| 2P044 | Differences in structural changes during the photoactivation between green-sensitive pigment and rhodopsin (Grad. Sch. Eng., Nagoya Inst. Tech.1,Center for the Evolutionary Origins of Human Behavior, Kyoto Univ2) *Kota Katayama1, Takuma Sasaki1, Hiroo Imai2, Hideki Kandori1 |
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13:30-15:10
| 2P045 | Electronic structure study of amyloid fibril core and cellular native formed prion (School of Engineering, the University of Tokyo1,Institute of Industrial Science, the University of Tokyo2) *Yuto Uehiro1, Toshiyuki Hirano2, Saisei Tahara2, Fumitoshi Sato2 |
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13:30-15:10
| 2P046 | Computational Study on the Dual fluorescence Process of a 3-Hydroxyflavone Derivatives (Graduate School of Engineering, Chiba Institute of Technology.) *Kouki Furukawa, Norifumi Yamamoto |
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13:30-15:10
| 2P047 | Analysis of structural changes of heliorhodopsins by time-resolved infrared spectroscopy using quantum cascade laser (Nagoya Institute of Technology1,Optobio Technology Research Center2,Nagoya Institute of Technology3) *Toshiki Nakamura1, Soichiro Kato1, Ryo Yamamoto3, Hideki Kandori1,2, Yuji Furutani1,2 |
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13:30-15:10
| 2P048 | Label-free molecular imaging of an arbuscular mycorrhizal fungus and plants using multiplex CARS microspectroscopy (Graduate School of Science and Technology, Kwansei Gakuin Univ.1,School of Life and Environmental Sciences, Univ. of Tsukuba2,RIKEN BRC3) *Amu Sofue1, Norio Takeshita2, Yasunori Ichihashi3, Shinsuke Shigeto1 |
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[Liquid phase]
13:30-15:10
| 2P049 | Analysis of the effect of water on ion tranport efficiency on the water-oil interface (Graduate School of Science, Tohoku University) *Teppei Kamimura, Akihiro Morita, Tomonori Hirano |
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13:30-15:10
| 2P050 | Mixing time measurement in liquid-sheet jets of H2O/H2O and H2O/ethanol (KPSI-QST) *Tomoyuki Endo, Ryuji Itakura |
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13:30-15:10
| 2P051 | Multidimensional free energy calculationsof the transport of multiply charged ions at the liquid-liquid interface and reaction mechanism analysis (Graduate School of Science, Tohoku Univ.) *Kaito Naka, Akihiro Morita, Tomonori Hirano |
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13:30-15:10
| 2P052 | Observation of dual fluorescence of amphiphilic cyanine dye J-aggregates in bulk solutions and microdroplets (Graduate School of Science, Osaka Metropolitan University1,Graduate School of Science, Osaka City University2) *Aoi Sato1, Mio Harada2, Shunsuke Yamamoto2, Tomoyuki Yatsuhashi1, Kenji Sakota1 |
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13:30-15:10
| 2P053 | Charge Transfer Reaction at the Gas-Liquid Interface of Aqueous Tetrabutylammonium Iodide Solution (Graduate School of Science, Kyoto Univ.1,School of Medical Technology, Health Sciences University of Hokkaido2) *Shutaro Karashima1, Yoshiichi Suzuki2, Yo-ichi Yamamoto1, Toshinori Suzuki1 |
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13:30-15:10
| 2P054 | Development of a highly sensitive Raman spectroscopic method for proteins in aqueous solution using liquid-liquid phase separation (Graduate School of Pharmaceutical Sciences, Tohoku University1,JST PRESTO2) *Ayaka Saito1, Reona Tobita1, Lisa Kageyama1, Shinya Tahara1, Shinji Kajimoto1,2, Takakazu Nakabayashi1 |
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13:30-15:10
| 2P055 | Anomalous dependence of translational diffusion on water mole fraction for solute molecules dissolved in ionic liquids/water mixture (Graduate School of Science and Engineering, Doshisha Univ.1,Faculty of Science and Engineering, Doshisha Univ.2,AIST3) *Rie Akai1, Kaori Fujii3, Takatsugu Endo2, Yoshifumi Kimura1 |
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13:30-15:10
| 2P056 | Femtosecond time-resolved spectroscopy of electrochemically generated multivalent Ru-aqua complex (Molecular Spectroscopy Laboratory, RIKEN1,Ultrafast Spectroscopy Research Team, RIKEN Center for Advanced Photonics (RAP)2) *Tsukasa Takanashi1, Tahei Tahara1,2 |
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13:30-15:10
| 2P057 | Precise measurement of particle size for the Brownian motion in water-ethanol mixtures (College of Humanities and Sciences, Nihon Univ.) *Kenta Takahashi, Ken Judai |
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13:30-15:10
| 2P058 | Excited-state proton transfer reactions of cyanonaphthol compounds in protic ionic liquids using transient absorption spectroscopy (Graduate School of Science and Engineering, Doshisha Univ.1,Faculty of Science and Engineering, Doshisha Univ.2,AIST3) *Atsuro Matsumoto1, Kaori Fujii3, Takatsugu Endo2, Yoshifumi Kimura2,1 |
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13:30-15:10
| 2P059 | Effects of the constituent anions and ion-pairs of ionic liquids on the molecular organization and structural fluctuation of water (Graduate School of Science, Chiba Univ.) *Natsumi Sonobe, Keiko Nishikawa, Takeshi Morita |
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13:30-15:10
| 2P060 | Synthesis and photophysical properties of platium(II) complexes with a dimercaptan and diimines (School of Science, Osaka Univ.1,Graduate School of Science, Osaka Univ.2,Asahi Chemical Co. Ltd.3) *Yusei Shintani1, Daichi Baba2, Nobuto Yoshinari2, Daisuke Yamashita3 |
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13:30-15:10
| 2P061 | Effects of anion alkyl chain length on the excited-state intramolecular proton transfer reaction of 4-N,N-diethylamino-3-hydroxyflavone in ionic liquids (Graduate School of Science and Technology, Doshisha University1,Doshisha University, Science and Technology2,AIST3) *Shonosuke Nomura1, Momoha Sanui2, Kaori Fujii3, Takatsugu Endo2, Yoshihumi Kimura1,2 |
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13:30-15:10
| 2P062 | Molecular structure dependence of valence electron levels in imidazolium-based and quaternary ammonium-based ionic liquids (Graduate School of Materials, Tokyo Tech Univ.1,Graduate School of Science and Engineering, Tokyo Science Univ.2) *Yutaro Miyachi1, Keiju Yoshida1, Kaname Kanai2, Takashi Iwahashi1, Yukio Ouchi1 |
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[Clusters/particles/nanostructures]
13:30-15:10
| 2P063 | Surface characteristics and photoelectrochemical reactions of fullerene-mixed thin films fabricated with CNC or PDMDAAC as an underlayer (Aichi Univ. of Education) Haruki Yuri, Yumi Sudo, *Kazuyuki Hino |
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13:30-15:10
| 2P064 | Introduction of long-chain alkanethiol substituted tetrathiafurvalene derivatives to Pd nanoparticle surfaces (Graduate School of Science and Engineering, Toyama Univ) *Ryota Hasegawa, Sota Asai, Akira Miyazaki |
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13:30-15:10
| 2P065 | Theoretical study on the design guideline for single-molecular components based on compounds with d-π conjugated electron systems. (Graduate School of Engineering Science, Osaka Univ.1,QIQB, Osaka Univ.2,RCSEC, Osaka Univ.3,ICS-OTRI, Osaka Univ.4,SRN-OTRI, Osaka Univ.5) *Naoka Amamizu1, Mitsuhiro Nishida1, Keisuke Sasaki1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 |
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13:30-15:10
| 2P066 | Structural analysis of CO-adsorbed nickel oxide cluster cations by ion mobility-mass spectrometry (Graduate School of Science, Tohoku University) *Hiroya Sakakura, Yuto Nakajima, Keijiro Ohshimo, Fuminori Misaizu |
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13:30-15:10
| 2P067 | Development of ion trap ion mobility spectrometer with controlled gas flow (Department of Chemistry, Toho University) *Shoma Miyanishi, Toshiki Sugai |
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13:30-15:10
| 2P068 | Evaluation of the hydrogen evolution activity of nanostructured electrode by high-speed camera observation (School of Science, Hokkaido Univ.1,Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.2,Faculty of Science, Hokkaido Univ.3) *Wakako Tao1, Daiki Sato2, Nobuaki Oyamada2, Tomohiro Fukushima3, Kei Murakoshi3 |
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13:30-15:10
| 2P069 | Synthesis and characterization of new magic-numbered Au69 cluster stabilized by polymer (Grad. School of Science, The Univ. of Tokyo) *Takuya Osawa, Shinya Masuda, Shinjiro Takano, Tatsuya Tsukuda |
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13:30-15:10
| 2P070 | Interfacial Dipole Moment Dependence on Elementary Exciton Processes of InP-based Core Shell QDs (Graduate School of Science and Technology) *Kazuki Inada, Daichi Eguchi, Naoto Tamai |
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13:30-15:10
| 2P071 | Electrocatalysts of single-sized Pt/Pd alloy nanoclusters for oxygen reduction reaction (Fac. Sci. Keio Univ.) *Ryuki Birumachi, Taiki Inami, Kimika Matsunaga, Atsushi Nakajima |
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13:30-15:10
| 2P072 | Association of guanine molecules observed by atmospheric pressure IR-laser ablation mass spectrometry (Graduate School of Gakushuin Univ.) *Fusae Kawashima, Jun-ya Kohno |
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13:30-15:10
| 2P073 | Study on plasmon‑exciton interaction in gold nanorod‑MoS2 hybrid structure (Graduate School of Advanced Science and Engineering, Waseda Univ.) *Toru Kai, Seiju Hasegawa, Kohei Imura |
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13:30-15:10
| 2P074 | Synthesis and growth of alloy nanoparticles from Au and Ag nanoclusters using thermo-responsive polymers (Graduate School of Science, Chiba Univ.1,Graduate School of Science, Utunomiya Univ.2) *Kazuki Umeda1, Nobuo Uehara2, Yuhi Suzuki2, Takeshi Morita1 |
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13:30-15:10
| 2P075 | Co-adsorption of carbon monoxide and hydrogen on cobalt clusters studied by temperature programmed desorption in the gas phase (Grad. Sch. of Arts & Sci., The Univ. of Tokyo) *Xirui Deng, Yufei Zhang, Toshiaki Nagata, Ken Miyajima, Fumitaka Mafune |
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13:30-15:10
| 2P076 | Microscopic study on photoinduced spectral changes of gold nanorods (Graduate School of Advanced Science and Engineering, Waseda Univ.) *Naoya Hayashi, Kenya Kawashima, Kohei Imura |
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[Theory/Calculation]
13:30-15:10
| 2P077 | Computation of vibrational spectra using semiclassical dynamics based on path integrals (Japan Atomic Energy Agency) *Motoyuki Shiga |
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13:30-15:10
| 2P078 | Promoting and accepting modes in internal conversions (FIFC, Kyoto Univ.1,Graduate School of Engineering, Kyoto Univ.2,MOLFEX, Inc.3) Wataru Ota1,2, Motoyuki Uejima3, *Tohru Sato1,2 |
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13:30-15:10
| 2P079 | Theoretical study on the effect of heteroatom substitution on electrode-molecule interactions in polyacenes. (Graduate School of Engineering Science, Osaka Univ.1,QIQB, Osaka Univ.2,RCSEC, Osaka Univ.3,ICS-OTRI, Osaka Univ.4,SRN-OTRI, Osaka Univ.5) *Mitsuhiro Nishida1, Naoka Amamizu1, Ryohei Kishi1,2,3,4, Yasutaka Kitagawa1,2,3,4,5 |
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13:30-15:10
| 2P080 | Explorering features for generalized machine-learning models for CO adsorption on single atom catalysts embedded in TiO2 (Graduate School of Engineering, Nagoya Univ.) *Kyoichi Sawabe, Takumi Tshukiyama, Akira Oda, Atsushi Satsuma |
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13:30-15:10
| 2P081 | Designing new materials by closed loop of GAN and crystal structure prediction (NAIST1,NAIST DSC2,NAIST CMP3,ASU4) *Mamoru Nishijo1, Mikiya Fujii1,2,3, Tomoaki Takayama1,2, Yosuke Harashima1,2, Shogo Takasuka1, Yoshihide Sawada4 |
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13:30-15:10
| 2P082 | Automated reaction path search on oxide surfaces using machine learning potential: comparison of methane complete oxidation path networks on the PdO(101) and β-MnO2(110) surfaces (Grad. Sch. of Chem. Sci. and Eng., Hokkaido Univ.1,ENEOS corporation2,Center for Comput. Sci., Univ. of Tsukuba3,Fac. of Sci., Hokkaido Univ.4,WPI-ICReDD, Hokkaido Univ.5,JST-ERATO6,NIMS7) *Nabata Hitoshi1, Kouta Matsumoto2, Taisuke Hasegawa3, Satoshi Maeda4,5,6,7 |
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13:30-15:10
| 2P083 | Theoretical approach to analyze the mechanism of electrochemical hydrogen evolution on gold nanocluster catalysts (Graduate School of Science, Nagoya Univ.1,ITbM2,Department of Chemistry, Queen's Univ.3) *Shota Miyazaki1,2, Samuel Jacob1,2, Cathleen Crudden1,2,3, Masakazu Nambo1,2, Takeshi Yanai1,2 |
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13:30-15:10
| 2P084 | Machine-learning analyses of oxygen evolution reaction mechanism (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,School of Science, Hokkaido Univ.2,Faculty of Science, Hokkaido Univ.3) *Shinji Yoneyama1, Motoki Fukasawa2, Tomihiro Fukushima3, Kei Murakoshi3 |
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13:30-15:10
| 2P085 | Theoretical study on the photodissociation of Pd ion complexes (QST) *Yuzuru Kurosaki, Morihisa Saeki |
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13:30-15:10
| 2P086 | Microscopic picture for plexciton formation in metal nanoparticle-molecule composites (Faculty of Liberal Arts, OUJ) *Tomokazu Yasuike |
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13:30-15:10
| 2P087 | Particle swarm optimization with Lennard-Jones potential: A promising alternative to density functional theory calculations for optimizing host-guest material geometry (Kyoto Institute of Technology1,University of Aizu2) *Shuta Fukuura1, Takashi Yumura1, Yohei Nishidate2 |
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13:30-15:10
| 2P088 | Systematic DFT study on composition dependent reactivity of bimetallic subnanoclusters: Reactivity of AuNi alloy for NO + CO reaction (Graduate School of Science, Hokkido Univ.1,WPI-ICReDD2) *Tomoya Ichino2, Satoshi Maeda1,2 |
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13:30-15:10
| 2P089 | Computational Analysis of the Aggregation-Induced Emission Dynamics of Tetraphenylethylene (Graduate School of Engineering, Chiba Institute of Technology.) *Ren Yogosawa, Norifumi Yamamoto |
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13:30-15:10
| 2P090 | Computational analysis of the photochemical properties of a 2,4-dinitroaniline derivative in aggregated state (Graduate School of Engineering, Chiba Institute of Technology.1,Kyushu Univ.2) *Mao Sato1, Hiroshi Sekiya2, Norifumi Yamamoto1 |
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13:30-15:10
| 2P091 | Computational Analysis of the Helical Inversion Dynamics of Triskelion-shaped Molecule and their Derivatives (Graduate School of Engineering, Chiba Institute of Technology1,Graduate School of Science, Kitasato University2) *Yuki Oba1, Masafumi Ueda2, Norifumi Yamamoto1 |
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13:30-15:10
| 2P092 | Correlation between structure of ligands and formation rate in self-assembling metal complexes (Graduate School of Nanobioscience, Yokohama City Univ.1,Graduate School of Arts and Sciences, the University of Tokyo2) *Yu Ichinose1, Osamu Kobayashi1, Tomomi Shimazaki1, Shuichi Hiraoka2, Masanori Tachikawa1 |
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13:30-15:10
| 2P093 | Theoretical study of the Si/C mixed polyhedral compounds (Graduate School of Science and Technology , Gunma Univ.1,Institute for Materials Chemistry and Engineering , Kyushu Univ.2,Gunma Study Center, The Open University of Japan3,Gunma University Center for Food Science and Wellness, Japan4) *Tamotsu Uchiyama1, Taiji Nakamura2,1, Miyabi Hiyama1,4, Takako Kudo1,3 |
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13:30-15:10
| 2P094 | Theoretical study on electronic structure of paddlewheel-type diruthenium complexes with π-electron groups (Graduate School of Engineering Science, Osaka University1,Graduate School of Natural Science and Technology, Shimane University2,National Taipei University of Technology3,QIQB, Osaka Univ.4,RCSEC, Osaka Univ.5,ICS-OTRI, Osaka Univ.6,SRN-OTRI, Osaka Univ.7) *Keisuke Sasaki1, Naoka Amamizu1, Yusuke Kataoka2, Hsiu-hui Chen3, I-jui Hsu3, Ryohei Kishi1,4,5,6, Yasutaka Kitagawa1,4,5,6,7 |
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13:30-15:10
| 2P095 | Crystal structure prediction of NaCl by generalized scaled hypersphere search method focusing on packing fraction (Faculty of Systems Engineering, Wakayama Univ.1,Graduate School of Systems Engineering, Wakayama Univ.2) *Yoshiki Ueda1, Yuuki Midoro2, Takuto Oki2, Hideo Yamakado1,2 |
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13:30-15:10
| 2P096 | Electronic structure of quasi-two-dimensional polyaniline by DFT calculations (Graduate School of Science, Josai Univ.) *Tomohiro Kawaguchi, Hajime Yagi |
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13:30-15:10
| 2P097 | Kinetics analysis of phase transition based on phase transition pathway network: Investigation using binary Lennard-Jones cluster crystal (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2,WPI-ICReDD3,JST-ERATO4,NIMS5) *Shoya Kondo1, Hitoshi Nabata1, Satoshi Maeda2,3,4,5 |
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13:30-15:10
| 2P098 | Theoretical study of passivation on SnGe-based perovskite surfaces (Graduate School of NanoBioScience, Yokohama City University) *Emi Kino, Takumi Naito, Makito Takagi, Masanori Tachikawa, Koichi Yamashita, Tomomi Shimazaki |
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13:30-15:10
| 2P099 | Correlation between energy landscapes and physical properties of carbonic acid crystals : visualization of energy landscapes based on crystal structure search (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2,WPI-ICReDD3,NIMS4,JST-ERATO5) *Ryota Sato1, Hitoshi Nabata1, Satoshi Maeda2,3,4,5 |
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13:30-15:10
| 2P100 | Machine Learning Approaches for Predicting Excited States of Cerium Complexes (Graduate School of Science and Technology, Keio Univ.) *Kosuke Kariya, Taichi Inagaki, Miho Hatanaka |
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13:30-15:10
| 2P101 | Machine learning screening of sulfide photocatalyst materials (Division of Materials Science, NAIST1,Faculty of Science, Tokyo University of Science2,Carbon Value Research Center, RIST3,DSC, NAIST4,CMP, NAIST5) *Ryuto Baba1, Yosuke Harashima1,4, Tomoaki Takayama1,4, Shogo Takasuka1, Yuichi Yamaguchi2,3, Akihiko Kudo2,3, Mikiya Fujii1,4,5 |
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13:30-15:10
| 2P102 | Elucidation of decomposition reaction mechanism of hydrogen peroxide in presence of copper ion by automated reaction path search (Kyushu Univ.1,MGC2) *Yosuke Sumiya1, Yohei Kametani1, Tomoko Yamaguchi2, Kousuke Namiki2, Kazunari Yoshizawa1 |
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13:30-15:10
| 2P103 | Creation of descriptors for potential energy surface using reaction route map and persistent homology (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2,National Institute of Advanced Industrial Science and Technology3,Faculty of Engineering Science, Kansai Univ.4,WPI-ICReDD, Hokkaido Univ.5) *Burai Murayama1, Masato Kobayashi2,5, Masamitsu Aoki2, Suguru Ishibashi2, Takuya Saito2, Takenobu Nakamura3, Hiroshi Teramoto4, Tetsuya Taketsugu2,5 |
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13:30-15:10
| 2P104 | Theoretical analyses considering stereo-configuration based on reaction path networks: application to the pericyclic reaction (Graduate School of Chemical Science and Engineering, Hokkaido University, Japan1,WPI-ICReDD, Japan2,JST-ERATO, Japan3,Graduate School of Science, Hokkaido University, Japan4,NIMS, Japan5) *Shinnosuke Sunazaki1, Takuma Ito1, Yu Harabuchi2,3, Satoshi Maeda2,3,4,5 |
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13:30-15:10
| 2P105 | Prediction of branching ratio for dynamical bifurcations based on static potential energy surface: application to kinetic analysis of a reaction path network (Grad. Sch. Chem. Sci. Eng., Hokkaido Univ.1,WPI-ICReDD2,JST-ERATO3,Faculty of Science, Hokkaido Univ.4,NIMS5) *Takuma Ito1, Yu Harabuchi2,3, Satoshi Maeda4,2,3,5 |
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13:30-15:10
| 2P106 | Comparison of principal component analysis and classical multidimensional scaling for low-dimensional reaction space analysis (Fac. Sci., Hokkaido Univ.1,WPI-ICReDD, Hokkaido Univ.2) *Takuro Tsutsumi1, Yuriko Ono2, Tetsuya Taketsugu1,2 |
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13:30-15:10
| 2P107 | Theoretical study of the catalytic Fe cross-coupling reaction: An application of the spin-crossing image NEB method (Graduate School of Science, TMU) *Yoshiaki Kosemura, Nan He, Naoki Nakatani |
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13:30-15:10
| 2P108 | Elucidation of the reaction mechanism of 1,4-addition of α,β-unsaturated carbonyl compounds to acrylates by quantum chemical calculations (Faculty of Liberal Arts and Sciences, Chukyo Univ.1,Graduate School of Informatics, Nagoya Univ.2) *Chizuru Muguruma1, Nobuaki Koga2 |
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13:30-15:10
| 2P109 | CMMDE: Computational Molecular and Material Design Environment (Global Center for Science and Engineering, School of Advanced Science and Engineering, Waseda University, Tokyo, Japan1,Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia2,Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Sumatera, Lampung, Indonesia3,Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, Indonesia4,Indonesian Computation Society, Bandung, Indonesia5,Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, Japan6) *Aditya wibawa Sakti1, Muhamad abdulkadir Martoprawiro2,3,5, Atthar luqman Ivansyah2, Hasan Al rasyid5, Aulia sukma Hutama4, Hiromi Nakai6 |
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13:30-15:10
| 2P110 | xenoBiotic: Ames mutagenicity predictor (2023), performance on aromatic amines (Forest, Gifu Univ.1,xenoBiotic Inc.2) *Tomohiro Hashimoto1, Toshihiko Sawada1,2, Hiroaki Wasada1 |
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13:30-15:10
| 2P111 | Development of molecular structure search method with Bayesian optimization (Graduate School of Sci. Tech., Keio Univ.) *Riho Somaki, Taichi Inagaki, Miho Hatanaka |
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13:30-15:10
| 2P112 | Prediction and analysis of molecular properties via multi-task learning (College of Sci. and Eng., Kanazawa Univ.1,MCC SIC2) *Hiromu Waragaya1, Hiroki Sugisawa2, Tomonori Ida1, Motohiro Mizuno1 |
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13:30-15:10
| 2P113 | Theoretical study on the design of synthetic pathway for natural compound, dihydrolycolucine (Graduate School of Sciences and Technology for Innovation, Yamaguchi Univ.1,Nara Institute of Science and Technology2,Graduate School of Pharmaceutical Sciences, Chiba Univ.3) *Ami Shimo1, Eri Kawahara1, Kimito Funatsu2, Hayato Ishikawa3, Michinori Sumimoto1 |
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13:30-15:10
| 2P114 | Frontier orbital perspective on stacked aromaticity (Institute for Materials Chemistry and Engineering, Kyushu University1,Faculty of Engineering Sciences, Kyushu University2) *Kazuki Okazawa1, Yuta Tsuji2, Kazunari Yoshizawa1 |
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