Thursday, September 15 (Starting at 9:00)
For each presentation, the alphabet in the Presentation Number indicates the location, the first digit the day of the presentation (the 1st, 2nd, or 3rd day of the meeting), and the last two the order within each day for that venue.
Venue A MorningVenue B MorningVenue C MorningVenue D Morning
Venue E MorningVenue F MorningVenue G Morning
Venue A afternoonVenue B afternoonVenue C afternoonVenue D afternoon
Venue E afternoonVenue F afternoonVenue G afternoon
Venue E MorningVenue F MorningVenue G Morning
Venue A afternoonVenue B afternoonVenue C afternoonVenue D afternoon
Venue E afternoonVenue F afternoonVenue G afternoon
Thursday Morning Sessions(September 15, starting at 9:00)
| 9:18-9:36 | 3A02 | Millimeter-wave spectroscopy of allene in the degenerate vibrational states (Kyushu Univ.1,IMS2)Keiichi Tanaka1,*Kensuke Harada1,Eizi Hirota2 |
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| 9:36-9:54 | 3A03 | Perturbation analysis of the v3=1,v4=2 state of the NO3 radical (Okayama University, Faculty of Science1,Nagoya University, STE2,Hiroshima City University, Information Science3)*Kentaro Kawaguchi1,Taturo Narahara1,Ryuji Fujimori2,Jayn Tang1,Takashi Ishiwata3 |
| 9:54-10:12 | 3A04 | D4WM and LIF spectra of the NO3 B 2E' - X 2A2' system (Facalty of Information Sciences, Hiroshima City Univ.)*Masaru Fukushima,Takashi Ishiwata |
| 10:12-10:30 | 3A05 | Optical-optical double resonance study of the f ' 0+ (1D2) ion-pair state of ICl: Spectroscopic constants and collisional decay dynamics (Tokyo Tech1,Tokyo Univ. of Sci.2)*Shoma Hoshino1,Mitsunori Araki2,Koichi Tsukiyama2 |
| 10:30-10:40 | Break | |
| 10:40-10:58 | 3A06 | Photodissociation dynamics of hexapole-oriented asymmetric top molecules (National Taiwan Univ.1,National Chung-Hsing Univ.2,IAMS3,Graduate School of Science, Osaka Univ.4,Università di Perugia5,Consiglio Nazionale delle Ricerche6,Universidade Federal da Bahia7)*Masaaki Nakamura1,Shiun-jr Yang1,Po-yu Tsai1,2,Toshio Kasai1,King-chuen Lin1,3,Dock-chil Che4,Andrea Lombardi5,Federico Palazzetti5,Vincenzo Aquilanti5,6,7 |
| 10:58-11:16 | 3A07 | Detection of recurrent fluorescence photons of C6- (Graduate School of Science and Engineering, Tokyo Metropolitan Univ.1,RIKEN2,Univ. Gothenburg3)Yuta Ebara1,Takeshi Furukawa1,Jun Matsumoto1,Hajime Tanuma1,Toshiyuki Azuma2,Klavs Hansen3,*Haruo Shiromaru1 |
| 11:16-11:34 | 3A08 | Formation of Ultra-cold Ions and its Application to Gas-phase NMR Spectroscopy (IMS1,Graduate School of Science, Kobe Univ.2)*Kiyokazu Fuke1,2 |
| 11:34-12:10 | 3A09 | [Invited Talk]Imaging ultrafast chemical reactions by intense laser pulses (RCMS1,Graduate School of Science, Nagoya Univ.2)*Akiyoshi Hishikawa1,2 |
| 10:40-10:58 | 3B06 | Nanosecond temperature jump-induced phase separation process of iso-butoxyethanol-water mixtures (Graduate School of Science, Tohoku Univ.1,Undergraduate School of Science, Tohoku Univ2)*Takamichi Fukai1,Takumi Yokosuka2,Shinji Kajimoto1,Hiroshi Fukumura1 |
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| 10:58-11:16 | 3B07 | Structural fluctuation of water and hydrophobic material system over entire concentration range at supercritical condition (Graduate School of Advanced Integration Science, Chiba Univ.)*Satoshi Shibuta,Takeshi Morita,Keiko Nishikawa |
| 11:16-11:34 | 3B08 | Excited-state dynamics of 4’-N,N-dimethylamino-3-hydroxyflavone doped in acetonitrile crystals (Nihon Univ.1,Chiba Inst. of Tech.2,Aichi Univ. of Edu.3,Kyushu Univ.4)*Kazuki Furukawa1,Norifumi Yamamoto2,Kazuyuki Hino3,Hiroshi Sekiya4 |
| 11:34-11:52 | 3B09 | The effects of the complex formation in ibuprofen/lidocaine mixture on their membrane permeability (Fac. Pharm. Sci., Tokyo Univ. Sci.)*Hikaru Kataoka,Kanako Shiono,Ryo Tateuchi,Yohsuke Shimada,Satoru Goto |
| 9:00-9:18 | 3C01 | The mathematical analysis of FTIR spectra of indomethacin-cimetidine mixture for drug-drug interaction change (Fac. Pharm. Sci., Tokyo Univ.Sci.1,Center for Drug Delivery Res., Fac. Pharm. Sci., Tokyo Univ. Sci.2,Res. Inst. Sci. Tech., Tokyo Univ. Sci.3)*Wataru Kuwashima1,Yasuhiro Yamaki1,Kanako Shiono1,Yohsuke Shimada1,2,3,Satoru Goto1,2,3 |
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| 9:18-9:36 | 3C02 | Thermally-induced structure change and Electric-field-inducd conductivity change in iodine containing cycloparaphenylene (JST-ERATO1,Graduate School, Nagoya Univ.2,WPI-ITbM, Nagoya Univ.3)*Noriaki Ozaki1,Hirotoshi Sakamoto1,Kenichiro Itami1,2,3 |
| 9:36-9:54 | 3C03 | Dielectric property and gas adsorption and desorption characteristics of a porous x-LiPc crystal (Graduate School of Science and Technology, Kumamoto Univ.1,IMRAM, Tohoku Univ.2,RIES, Hokkaido Univ.3)*Miki Nishi1,Norihisa Hoshino2,Shin-ichiro Noro3,Tomoyuki Akutagawa2,Masaki Matsuda1 |
| 9:54-10:12 | 3C04 | Formation of functional coordination compounds by photochemical reactions of metal-containing ionic (Graduate School of Science, Kobe Univ.1,Graduate school of Chemical Sciences and Technology, Tokyo University of Science2,Faculty of Science, Tokyo University of Science3)*Takumi Tominaga1,Takahiro Ueda1,Tomoyuki Mochida1,Ken'ichi Aoki2,3 |
| 10:12-10:30 | 3C05 | Adsorption of ethylene gas into [Cu2(bza)4(L)]n (L= pyz , dabco) and moleculer motion of ethylene (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.1,Fac. Sci., Hokkaido Univ.2)*Kosuke Sanada1,Yoshiyuki Kageyama2,Goro Maruta2,Sadamu Takeda2 |
| 10:30-10:40 | Break | |
| 10:40-11:16 | 3C06 | [Invited Talk]Electron Transport at Interfaces of Molecular Semiconductors (Graduate School of Engineering, Kyoto University)*Shu Seki |
| 11:16-11:34 | 3C08 | Theoretical study on singlet fission dynamics in covalently-linked systems (Graduate School of Engineering Science, Osaka Univ.1,Graduate School of Science, Osaka Univ.2)*Soichi Ito1,Takanori Nagami1,Takashi Kubo2,Masayoshi Nakano1 |
| 11:34-11:52 | 3C09 | Assembly structure dependence of singlet exciton fission dynamics in rubrene thin films (Kyoto Univ.)*Shota Takahashi,Kazuto Yamada,Shunsuke Tanaka,Kazuya Watanabe,Toshiki Sugimoto,Yoshiyasu Matsumoto |
| 11:52-12:10 | 3C10 | Excited-state dynamics of copper phthalocyanine nanorods (Graduate School of Science and Engineering, Ehime Univ.)*Yukihide Ishibashi,Ryo Kihara,Ryo Kawasaki,Tsuyoshi Asahi |
| 9:36-9:54 | 3D03 | The role of hydration and evaporation in the ion transfer process through water/oil interface (Graduate School of Science, Tohoku Univ.1,ESICB, Kyoto Univ.2)*Lingjian Wang1,Nobuaki Kikkawa1,Akihiro Morita1,2 |
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| 9:54-10:12 | 3D04 | Molecular dynamics study on the morphology of hydrated perfluorosulfonic acid membranes (Dept. of Applied Chemistry, Nagoya Univ.)*An-tsung Kuo,Wataru Shinoda,Susumu Okazaki |
| 10:12-10:30 | 3D05 | Theoretical Study on Roles of Surface Water on Adhesion Interface (IMCE)*Hiroyuki Murata,Takayuki Semoto,Hiromasa Tanaka,Kazunari Yoshizawa |
| 10:30-10:40 | Break | |
| 10:40-10:58 | 3D06 | Electronic Structure Change of Hetero-Interface System Induced by Electron Injection and Electric-Field Effect with Applied Bias (Institute for Molecular Science)*Kenji Iida,Masashi Noda,Katsuyuki Nobusada |
| 10:58-11:16 | 3D07 | Computationarl study of hot dissociation of electron and hole pairs in P3HT/PCBM organic photovoltaics (Graduate School of Engineering, The University of Tokyo1,CREST, JST2)*Mikiya Fujii1,2,Shohei Koda1,2,Eisuke Kawashima1,2,Koichi Yamashita1,2 |
| 11:16-11:34 | 3D08 | Absence of gap state and enhancement of reactivity of oxygen atoms on the CuCu/CeO2 surface: A first-principles study (Institute for Molecular Science1,ESICB2,IPCMS3)*Kenichi Koizumi1,2,Katsuyuki Nobusada1,2,Mauro Boero3 |
| 11:34-11:52 | 3D09 | Shock-wave-induced rapid ammonia production on iron surfaces (Kobe Univ.1,Kumamoto Univ.2,Univ. of Southern California3)*Kohei Shimamura1,Fuyuki Shimojo2,Nakano Aiichiro3,Shigenori Tanaka1 |
Venue E [Clusters/particles/nanostructures]
| 9:36-9:54 | 3E03 | Can gas phase calculations be effective in generating the novel chemistry of metallaorganic halide perovskite solar cells? (Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Japan 113-8656)*Pradeep Varadwaj,Arpita Varadwaj,Koichi Yamashita |
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| 9:54-10:12 | 3E04 | On the envirnomental stability of methylammonium lead/tin halide (CH3NH3Pb(/Sn)X3) perovskites (Department of Chemical System Engineering, School of Engineering, The University of Tokyo)*Arpita Varadwaj,Pradeep r. Varadwaj,Koichi Yamashita |
| 10:12-10:30 | 3E05 | Exciton dynamics of a single colloidal perovskite nanoparticle by means of widefield femtosecond light scattering microscopy (School of Science and Technology, Kwansei Gakuin Univ.)*Tetsuro Katayama,Harunobu Suenaga,Tomoki Okuhata,Naoto Tamai |
| 10:30-10:40 | Break | |
| 10:40-10:58 | 3E06 | Electron transfer dynamics in CdSe-Au hybrid nanostructures with femtosecond state selective excitation (Kwansei Gakuin University)*Tomoki Okuhata,Tetsuro Katayama,Naoto Tamai |
| 10:58-11:16 | 3E07 | Coordination mineralization: Fabrication of metal sulfide nanohelix (Graduate School of Science, Hokkaido Univ.)*Kenji Hirai,Kazuki Sada |
| 11:16-11:34 | 3E08 | [Withdraw] |
| 11:34-11:52 | 3E09 | Preparation of Ru-Fe nanoalloy catalysts and their catalytic properties for ammonia synthesis. (Graduate School of Science,kyushu Univ1,International Institute for Carbon-Neutral Energy Research,kyushu University2,RIKEN SPring-8 Center3)*Kouta Touzaki1,Masaaki Sadakiyo2,Kenichi Kato3,Miho Yamauchi1,2 |
| 11:52-12:10 | 3E10 | High affinity to CO2 adsorption through down-sizing ceramic (Chiba Univ.)*Takumi Watanabe,Jun Akaiwa,Daiki Hoshi,Tomonori Ohba |
| 9:36-9:54 | 3F03 | Analysis of the development for mouse embryo at the molecular level by Raman spectroscopy (Kwansei Gakuin University, Science and Technology)*Mika Ishigaki,Kousuke Hashimoto,Hidetoshi Sato,Yukihiro Ozaki |
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| 9:54-10:12 | 3F04 | Study on pH-dependent photoreaction of red light sensor protein Cph1 (Department of chemistry, Kyoto Univ.)*Kimitoshi Takeda,Masahide Terazima |
| 10:12-10:30 | 3F05 | Time-resolved detection of conformational changes of full-length phototropin (Graduate School of Science. Kyoto Univ.1,Graduate School of Science, Osaka Prefecture Univ.2,Graduate School of Science. Kyoto Univ.3)*Yusuke Nakasone1,Koji Okajima2,Yusuke Aihara3,Akira Nagatani3,Satoru Tokutomi3,Masahide Terazima1 |
| 10:30-10:40 | Break | |
| 10:40-11:16 | 3F06 | [Young Scientist Award Talk]The study on the ion-transport mechanism of light-driven sodium pump rhodopsin and the creation of new functional molecules (Grad. Sch. Eng., Nagoya Inst. Tech.1,JST PRESTO2)*Keiichi Inoue1,2 |
| 11:16-11:34 | 3F08 | Broadband dielectric spectroscopy on purple membrane dyamics; temperature and hydration dependences from sub-GHz to THz region (Graduate School of Science, Kobe Univ.1,Graduate School of Engineering, Nagoya Inst. Tech.2,Molecular Photoscience Research Center, Kobe Univ.3)*Naoki Yamamoto1,Shota Ito2,Eri Chatani1,Hideki Kandori2,Keisuke Tominaga1,3 |
| 11:34-11:52 | 3F09 | Calibration of the observation area for the accurate diffusion analysis on lipid membranes by novel fluorescence correlation spectroscopy (Saitama Univ.)*Takuhiro Otosu,Shoichi Yamaguchi |
| 11:52-12:10 | 3F10 | Molecular dynamics study of lipid bilayers modeling the plasma membranes of hepatocytes and hepatomas (Center of Computational Science, Graduate school of Engineering, Nagoya University1,Department of Applied Chemistry, Nagoya University2)*Yoshimichi Andoh1,Noriyuki Aoki2,Susumu Okazaki1,2 |
| 9:18-9:36 | 3G02 | Melting entropy by molecular dynamics (Ｈｏｓｅｉ Univ.)*Yosuke Kataoka |
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| 9:36-9:54 | 3G03 | Efficient computational algorithm of vibrational difference spectra under control of temperature and pressure (Graduate School of Science, Tohoku University1,ESICB, Kyoto University2)*Tatsuya Joutsuka1,Akihiro Morita1,2 |
| 9:54-10:12 | 3G04 | Fast multipole method for anisotropic systems (Graduate School of Engineering, Nagoya University1,Graduate School of Engineering, Nagoya University2)*Noriyuki Yoshii1,2,Yoshimichi Andoh1,Susumu Okazaki2,1 |
| 10:12-10:30 | 3G05 | Self-learning umbrella sampling algorithm with umbrella integration (Gradiate School of Science, Osaka Univ.)*Yuki Mitsuta,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura |
| 10:30-10:40 | Break | |
| 10:40-10:58 | 3G06 | Theoretical study on molecular interactions induced by charge-separation in condensed phase (Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Institute for Molecular Science2,Department of Chemistry, Iowa State Univ.3,Institute for Catalysis, Hokkaido Univ.4)*Kazuma Yanai1,Kazuya Ishimura2,Mike Schmidt3,Mark Gordon3,Jun-ya Hasegawa4 |
| 10:58-11:16 | 3G07 | Development of an embedded cluster model incorporating electrostatic potential (ESICB, Kyoto Univ.1,FIFC, Kyoto Univ.2)*Masafuyu Matsui1,Shigeyoshi Sakaki2,1 |
| 11:16-11:34 | 3G08 | Development of vibration free energy calculation based on the fragment molecular orbital method. (R&D Center Kagoshima, Kyocera Corporation1,National Institute of Advanced Industrial Science and Technology (AIST)2)*Hiroya Nakata1,Dmitri Fedorov2 |
| 11:34-11:52 | 3G09 | DNA strand break caused by counter cations: Analysis of chemical reaction dynamics simulation (Graduate School of Science, Tohoku Univ.1,IMRAM, Tohoku Univ.2)*Keita Oikawa1,Naoki Hishinuma1,Manabu Kanno1,Yasushi Kino1,Kimio Akiyama2,Hirohiko Kono1 |
| 11:52-12:10 | 3G10 | Calculating pKa values of ionizable residues in a protein by QM/MM-RWFE-SCF method (Graduate School of Science, Kyoto Univ.)*Taisuke Hasegawa,Shigehiko Hayashi |
Thursday Afternoon Sessions(September 15, starting at 14:50)
| 14:50-15:08 | 3A11 | Hydrogen bonding networks in water clusters (H2O)8 and (H2O)12：Importance of the next neighbor water molecules (Graduate School of Science, Hiroshima Univ.1,Graduate School of Science, Tohoku Univ.2,Keio Univ3)Dai Akase1,Misako Aida1,Koichi Ohno2,*Suehiro Iwata3 |
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| 15:08-15:26 | 3A12 | Development of the hydrogen-bond network structures in H+(MeOH)n(H2O)1 (n = 6 - 10) (Graduate School of Science, Tohoku Univ.1,IAMS, Academia Sinica, Taipei, Taiwan2)*Marusu Katada1,Po-jen Hsu2,Asuka Fujii1,Jer-lai Kuo2 |
| 15:26-15:44 | 3A13 | Photodissociation spectroscopy of temperature-controlled hydrated phenol cations (Kitasato Univ.1,Kitasato Univ.2)*Itaru Kurusu1,Reona Yagi1,Yasutoshi Kasahara2,Haruki Ishikawa2 |
| 15:44-16:02 | 3A14 | Gas-phase laser spectroscopy of protonated dibenzylamine and its pseudo-rotaxanes with crown ethers under cold conditions (Graduate School of Science, Hiroshima University)*Yoshiya Inokuchi,Takayuki Ebata |
| 16:02-16:20 | 3A15 | The molecular recognition ability of 18-Crown-6 for neutral guest molecules under Induced-fitting process (Graduate School of Science, Hiroshima Univ.)*Fumiya Morishima,Yoshiya Inokuchi,Takayuki Ebata |
| 16:20-16:30 | Break | |
| 16:30-16:48 | 3A16 | Infrared spectroscopy of the pentane-water cluster cation : enhancement of proton donor ability of the pentane cation (Graduate School of Science, Tohoku Univ.)*Tomoya Endo,Yoshiyuki Matsuda,Asuka Fujii |
| 16:48-17:06 | 3A17 | Infrared spectroscopic study of pentane dimer cation (Graduate School of Science, Tohoku University)*Yoshiyuki Matsuda,Tomoya Endo,Asuka Fujii |
| 17:06-17:24 | 3A18 | Hydrogen-bonded structures and ionic states of protonated binary clusters of histidine (Kitasato Univ.1,Kitasato Univ.2)Makoto Kondo1,Takutoshi Shimizu2,Ryota Kato1,Yasutoshi Kasahara2,*Haruki Ishikawa2 |
| 14:50-15:26 | 3C11 | [Invited Talk]Study of electronic states for molecules in condensed phase by using attenuated total reflectance spectroscopy in the far-UV region (School of Science and Engineering, Kindai Univ.)*Yusuke Morisawa |
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| 15:26-15:44 | 3C13 | The THz vibrational signature of symmetry-breaking structure of a crystalline polymer system (Molecular Photoscience Research Center, Kobe University, Kobe 657-8501, Japan1,Center for Condensed Matter Sciences, National Taiwan University, 1 Roosevelt Rd. Sec. 4, Taipei 10617, Taiwan2,Department of Chemical Science and Engineering, Graduate School of Engineering, Kobe University, Kobe 657-8501, Japan3)*Feng Zhang1,Keisuke Tominaga1,Michitoshi Hayashi2,Houng-wei Wang2,Takashi Nishino3 |
| 15:44-16:02 | 3C14 | Charge carrier dynamics in diketopyrrolopyrrole-linked tetrabenzoporphyrin thin films studied by time-resolved terahertz spectroscopy (Molecular Photoscience Research Center, Kobe Univ.1,Graduate School of Science, Kobe Univ.2,Graduate School of Materials Science, NAIST3)*Kaoru Ohta1,Shunrou Tokonami2,Kohtaro Takahashi3,Yuto Tamura3,Hiroko Yamada3,Keisuke Tominaga1,2 |
| 16:02-16:20 | 3C15 | Frequency up-shift of THz light via Doppler reflection by photo-induced carriers in Si (QST, KPSI)*Nanase Kohno,Masaaki Tsubouchi |
| 16:20-16:30 | Break | |
| 16:30-16:48 | 3C16 | Electron-Hole Recombination Controlled by Sr Doping Sites in NaTaO3 Photocatalysts (Graduate School of Science, Kobe Univ.)*Longjie An,Yohan Park,Hiroshi Onishi |
| 16:48-17:06 | 3C17 | Theoretical study on phosphorescence and photocatalytic capabilities: systematic search of intersystem crossing pathways in molecular crystals (Faculty of Science, Hokkaido Univ.1,School of Science, Hokkaido Univ.2)*Kenichiro Saita1,Haruki Okada2,Yu Harabuchi1,Satoshi Maeda1,Tetsuya Taketsugu1 |
| 17:06-17:24 | 3C18 | Time-resolved near-IR absorption and stimulated Raman measurements of low-bandgap polymer PTB7 in pristine and blend films (Faculty of Science, Gakushuin Univ.1,Graduate School of Advanced Science and Engineering, Waseda Univ.2)*Tomohisa Takaya1,Satoshi Fujimatsu1,Ippei Enokida2,Yukio Furukawa2,Koichi Iwata1 |
| 17:24-17:42 | 3C19 | Spatial distribution of guest molecules in polymer in the vicinity of polymer-solid interfaces as evaluated by three-dimensional localization nanoscopy (Graduate School of Engineering Science, Osaka Univ.1,Graduate School of Engineering, Toyama Prefectural Univ.2,Graduate School of Engineering, Osaka City Univ.3)*Syoji Ito1,Kengo Hiratsuka1,Satoshi Takei2,Daichi Kitagawa3,Seiya Kobatake3,Hiroshi Miyasaka1 |
Venue E [Clusters/particles/nanostructures]
| 14:50-15:08 | 3E11 | Electrochemical reduction reaction of oxalic acid using anatase TiO2 mesh electrode (International Institute for Carbon-Neutral Energy Research (I²CNER), Kyushu University)*Shinichi Hata,Masaaki Sadakiyo,Xuedong Cui,Miho Yamauchi |
|---|---|---|
| 15:08-15:26 | 3E12 | Metal-free nanoporous graphene electrode for hydrogen evolution reaction (WPI-AIMR Tohoku University1,JST-PRESTO2,IMRAM Tohoku University3,East China Normal University4)*Yoshikazu Ito1,2,Daisuke Hojo1,Yoji Itagaki3,Shen Yuhao4,Takeshi Fujita1,Zheng Tang4,Tsutomu Aida3,Tadafumi Adschiri1,3,Mingwei Chen1 |
| 15:26-15:44 | 3E13 | Penetration Mechanism of Molecules via Graphene Gate (Graduate School of Science, Chiba Univ.)*Tomonori Ohba |
| 14:50-15:08 | 3F11 | QM/MM study of gold(I)-isocyanide complex: Influence of molecular crystal on absorption and emission spectra (FIFC, Kyoto Univ.)*Shinji Aono,Shigeyoshi Sakaki |
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| 15:08-15:26 | 3F12 | Application of DFT+U with magnetic exchange method to the analysis of redox and magnetic properties of cathode materials of Li-and Na-ion batteries. (ESICB Kyoto University1,Molecular Engineering Kyoto University2)*Maxim Shishkin1,Hirofumi Sato1,2 |
| 15:26-15:44 | 3F13 | Theoretical design for a novel mechanism of electroluminescence based on the control of vibronic couplings (Graduate School of Engineering, Kyoto University1,ESICB, Kyoto University2)*Tohru Sato1,2 |
| 15:44-16:02 | 3F14 | Large active area of h-BN Monolayer induced by cabon doping (Department of Chemistry, Faculty of Science, Hokkaido University1,Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University2,Graduate School of Chemical Science and Engineering3,Global Research Center for Environment and Energy Based on Nanomaterials Science (GREEN), National Institute for Materials Science (NIMS)4)*Min Gao1,2,Madashi Adachi3,Ben Wang3,Andrey Lyalin4,Tetsuya Taketsugu1,2 |
| 16:02-16:20 | 3F15 | Theoretical study of hydrogen storage in a novel truncated tetrahedron hydrocarbon (School of Science, Tokai Univ.)*Shigeru Ishikawa |
| 16:20-16:30 | Break | |
| 16:30-16:48 | 3F16 | Theoretical Investigation of the Role of Water Molecule to CO Oxidation Reaction on the Au/TiO2 Catalyst (Graduate School of Science, Osaka Univ.1,ESICB, Kyoto Univ.2,AIST3)*Yudai Kondo1,Hiroaki Koga2,Kohei Tada3,Takashi Kawakami1,Shusuke Yamanaka1,Mitsutaka Okumura1,2 |
| 16:48-17:06 | 3F17 | Electronic structure and bonding nature of trinuclear Cr(II) complex (FIFC, Kyoto University1,CRC, Hokkaido University2)*Masayuki Nakagaki1,Naoki Nakatani2,Jun-ya Hasegawa2,Shigeyoshi Sakaki1 |
| 17:06-17:24 | 3F18 | Active site occupation behavior by counter anion in olefin polymerization reaction catalyzed by pincer Hf complex (Graduate School of Information Science1,JST-CREST2)*Kentaro Matsumoto1,Sandhya Karakkadparambil sankaran1,2,Masayoshi Takayanagi1,2,Nobuaki Koga1,2,Masataka Nagaoka1,2 |
| 17:24-17:42 | 3F19 | Development of rapid QM/MM approach based on the density-functional tight-binding method (IMS1,Sokendai2)*Hiroaki Nishizawa1,Hisashi Okumura1,2 |
| 17:42-18:00 | 3F20 | Theoretical study on self-assembly in metal-ligand system (Graduate School of Engineering, Kyoto Univ.1,Graduate School of Information Science, Nagoya Univ.2,ESICB, Kyoto Univ.3)*Yoshihiro Matsumura1,Satoru Iuchi2,Hirofumi Sato1,3 |
| 14:50-15:26 | 3G11 | [Young Scientist Award Talk]Anharmonic vibrational structure calculations from the first principles (RIKEN, Theo. Mol. Sci.)*Kiyoshi Yagi |
|---|---|---|
| 15:26-15:44 | 3G13 | Analysis of protein-ligand interactions with the fragment molecular orbital method (AIST, CD-FMat)*Dmitri Fedorov |
| 15:44-16:02 | 3G14 | The Fragment Molecular Orbital Method Combined with Density-Functional Tight-Binding and the Polarizable Continuum Model (FIFC, Kyoto University1,CD-FMat, AIST2)*Yoshio Nishimoto1,Dmitri Fedorov2 |
| 16:02-16:20 | 3G15 | Computational insights on the mechanism and the origin of enantioselectivity in Fe-catalyzed cross-coupling reaction (FIFC, Kyoto University1,Grad. School. of Eng., Kyoto University2)*Akhilesh kumar Sharma1,W. m. c. Sameera1,Masaharu Nakamura2,Keiji Morokuma1 |
| 16:20-16:30 | Break | |
| 16:30-16:48 | 3G16 | Isotope fractionation analysis based on adsorption structure for molybdenum on minerals (Graduate School of Science, The Univ. of Tokyo1,Graduate School of Science, Hiroshima Univ.2,JAMSTEC3)*Masato Tanaka1,Daisuke Ariga2,Teruhiko Kashiwabara3,Yoshio Takahashi1 |
| 16:48-17:06 | 3G17 | Interaction analysis between pathogenic protein and its host factor by Fragment Molecular Orbital method (Grad. School of Pharmaceutical Sciences, Osaka Univ.1,Research Institute for Microbial Diseases, Osaka Univ.2,Grad. School of Information Science and Technology, Osaka Univ.3)*Norihito Kawashita1,2,Yu-shi Tian3,Tatsuya Takagi1,2 |
| 17:06-17:24 | 3G18 | Interaction analysis of CDK2 inhibitors based on 3D-QSAR using PLS regression and FMO calculation (Kitasato University School of Pharmacy)*Tomoki Yoshida,Shuichi Hirono |
| 17:24-17:42 | 3G19 | Practical research of solvent dipole ordering for drug discovery (Faculty of Pharmacy, Kindai Univ.)*Shinya Nakamura,Shoutaku Kimura,Hayao Kitayoshi,Isao Nakanishi |
| 17:42-18:00 | 3G20 | Concentration dependency of protein aggregation process by molecular simulation (Department of Physics, Nagoya University)*Yoshitake Sakae,Yuko Okamoto |