第11回分子科学討論会

Oral Sessions

Friday, September 15 (Starting at 9:36)

For each presentation, the alphabet in the Presentation Number indicates the location, the first digit the day of the presentation (the 1st, 2nd, 3rd, or 4th day of the meeting), and the last two the order within each day for that venue.

Friday Morning Sessions(September 15, starting at 9:36)

Venue B  [Gas phase]

9:36-9:54 1B03Detection of the radiative transition between ortho and para states of a molecule
(Tokyo Institute of Technology1,National Chiao Tung Univ.2)*Hideto Kanamori1,Zeinab Tafti1,Asao Mizoguchi1,Yasuki Endo2
9:54-10:12 1B04Millimeter-wave spectroscopy of the j =3-2 internal rotation band of the Ar-HCN complex
(Faculty of Science, Kyushu Univ.1,Space Weather Center, Kyushu Univ.2)*So Matsushita1,Keiichi Tanaka2,Kensuke Harada1,2
10:12-10:30 1B05Vibrational transition moment determined by dual-comb spectroscopy:1+v3band of C2H2
(NMIJ, AIST1,JILA2,EMTech, AIST3,Graduate School of Engineering, Yokohama National University4,Faculty of Science and Technology, Keio University5)Sho Okubo1,Kana Iwakuni1,2,5,*Koichi Yamada1,3,Hajime Inaba1,Atsushi Onae1,Feng-lei Hong4,Hiroyuki Sasada5
10:30-10:40
Break
10:40-10:58 1B06Foreign gas effect on b-X transition of oxygen molecule under high pressure conditions.
(Tokyo Tech1,Kanagawa University2)*Wataru Kashihara1,Atsushi Shoji1,Akio Kawai1,2
10:58-11:16 1B07High-resolution laser spectroscopy of the S1←S0 transition of fluorene using the molecular beam
(Graduate School of Scienece, Kobe Univ.)*Shinji Kuroda,Shunji Kasahara
11:16-11:34 1B08High resolution spectroscopy of aromatic hydrocarbons referenced to an optical frequency comb
(Fukuoka Univ.1,Univ. Electro-Commun.2,Kyoto Univ.3)*Masatoshi Misono1,Hikaru Shirahama1,Kazuki Nakashima1,Akiko Nishiyama2,Masaaki Baba3
11:34-11:52 1B09Vibrational Structure of the NO3 X 2A2' state
(Graduate School of Information Sciences, Hiroshima City Univ.)*Masaru Fukushima,Takashi Ishiwata
11:52-12:10 1B10Assignment for the NO3 aion photoelectron spectra and the vibronic interaction
(The Graduate University for Advanced Studies)*Eizi Hirota

Venue C  [Liquid phase]

9:36-9:54 1C03Vibrational dynamics of 9-fluorenone derivative in aqueous solution studied by two-dimensional infrared spectroscopy
(Molecular Photoscience Research Center, Kobe Univ.1,Graduate School of Science, Kobe Univ.2)*Masaki Okuda1,Kaoru Ohta1,2,Keisuke Tominaga1,2
9:54-10:12 1C04Dynamics of hydration water around organic ion studied by broadband dielectric spectroscopy and molecular dynamics simulation
(Graduate School of Science, Kobe Univ.1,Kobe Univ. Molecular Photoscience Research Center2)*Takafumi Nara1,Masaki Okuda2,Kaoru Ohta1,2,Keisuke Tominaga1,2
10:12-10:30 1C05Study on rates of internal conversion and vibrational energy relaxation for four carotenoids with substituents on β-ionone rings
(Faculty of Science, Gakushuin Univ.)Masato Anan,*Tomohisa Takaya,Koichi Iwata
10:30-10:40
Break
10:40-10:58 1C06Photoexcitation dynamics of regioregular poly(3-hexylthiophene) in solutions and a film studied by femtosecond time-resolved infrared absorption spectroscopy
(Graduate School of Science and Engineering, Aoyama Gakuin Univ.)*Genki Aoyama,Hajime Okajima,Akira Sakamoto
10:58-11:16 1C07Direct observation of the tight Au-Au bond formation in [Au(CN)2]- oligomers by time-resolved impulsive stimulated Raman spectroscopy
(Molecular Spectroscopy Lab., RIKEN1,Ultrafast Spectroscopy Research Team, RAP2,Toyama Univ.3)*Hikaru Kuramochi1,2,Satoshi Takeuchi1,2,Munetaka Iwamura3,Koichi Nozaki3,Tahei Tahara1,2
11:16-11:34 1C08Dynamics of electron generated by two-photon ionization of water as observed by femtosecond time-resolved multichannel visible-nearIR absorption
(Faculty of Science, Gakushuin University)*Shunnosuke Okino,Tomohisa Takaya,Koichi Iwata
11:34-12:10 1C09[Invited Talk]Lipid bilayer membrane as peculiar field for chemical reactions - characterization with time-resolved spectroscopies
(Dept. Chem. Gakushuin U.)*Koichi Iwata

Venue D  [Biomolecules]

9:36-9:54 1D03Time-resolved study of protein reactions using the transient grating method combined with a stopped-flow apparatus
(Graduate School of Science, Kyoto Univ.)*Yusuke Nakasone,Shunki Takaramoto,Masahide Terazima
9:54-10:12 1D04Development of total internal reflection fluorescence lifetime correlation spectroscopy and its application to the study of biomembrane
(Saitama Univ.)*Takuhiro Otosu,Shoichi Yamaguchi
10:12-10:30 1D05Development of dynamic quenching based two-dimensional fluorescence lifetime correlation spectroscopy for studying microsecond conformational dynamics of singly labeled biopolymers
(Molecular Spectroscopy Laboratory, RIKEN1,RIKEN Center for Advanced Photonics, RIKEN2)*Bidyut Sarkar1,Kunihiko Ishii1,2,Tahei Tahara1,2
10:30-10:40
Break
10:40-10:58 1D06What happens in live cells with application of nanosecond pulsed electric field?
(National Chiao Tung University in Taiwan1,Graduate School of Pharmaceutical Science, Tohoku Univ.2)*Nobuhiro Ohta1,Kamlesh Awasthi1,Takakazu Nakabayashi2
10:58-11:16 1D07Quantification of water in living cells by Raman imaging
(Grad. Sch. Pharm. Sci., Tohoku Univ.1,Chitose Insti. Sci. Technol.2)*Mizuki Takeuchi1,Shinji Kajimoto1,Liming Li2,Takakazu Nakabayashi1
11:16-11:34 1D08Chemical compositions and their heterogeneous distributions in bathroom biofilms revealed by hyperspectral Raman imaging
(Graduate School of Science and Technology, Kwansei Gakuin Univ.)*Mai Sasaki,Mitsuru Yasuda,Shinsuke Shigeto
11:34-11:52 1D09Measurements of changes in intracellular ion concentrations with the application of nanosecond pulsed electric fields
(Graduate School of Pharmaceutical Sciences, Tohoku Univ.1,National Chiao Tung Univ.2)*Yusuke Horii1,Hirotsugu Hiramatsu2,Shinji Kajimoto1,Takakazu Nakabayashi1
11:52-12:10 1D10Information-theoretical data analysis approaches to Raman micro-spectroscopic images
(Graduate School of Life Science, Hokkaido University1,Research Institute for Electronic Science, Hokkaido University2,JST/CREST3,Dept. of Methodologies for Medical Research, Kyoto Prefectural Univ. of Medicine4,Dept. of Pathology and Cell Regulation, Kyoto Prefectural Univ. of Medicine.5)*Khalifa mohammad Helal1,Harsono Cahyadi4,J. nicholas Taylor2,3,Akira Okajima5,Yasuaki Kumamoto5,Hideo Tanaka5,Yoshinori Harada3,5,Tamiki Komatsuzaki1,2,3

Venue E  [Surface/Interface]

9:36-9:54 1E03First-principles molecular dynamics analysis of chemical reactions induced by friction of silicon based ceramics
(IMR, Tohoku Univ.)*Yusuke Ootani,Momoji Kubo
9:54-10:12 1E04First electronic transition of ultra-thin water layer of nanometer thickness on an alumina surface studied by far-ultraviolet spectroscopy
(Graduate school of science and technology, Kwansei Gakuin University)*Takeyoshi Goto,Tomoya Kinugasa,Yukihiro Ozaki
10:12-10:30 1E05A theoretical study on redox reactions at an electrode-electrolyte interface
(Graduate School of Engineering, Kyoto University1,Kyoto Univ. ESICB2)*Yusuke Matsumi1,Hiroshi Nakano1,2,Hirofumi Sato1,2
10:30-10:40
Break
10:40-10:58 1E06Collective dynamics of surfactant molecular assemblies
(Nagoya Univ.1,Nagoya Univ.2)*Noriyuki Yoshii1,2,Susumu Okazaki2,1
10:58-11:16 1E07Effect of third-order susceptibility in sum frequency generation spectroscopy: molecular dynamics study in liquid water
(Graduate School of Science, Tohoku University1,Department of Chemistry, University of Cambridge2,ESICB, Kyoto University3)*Tatsuya Joutsuka1,Tomonori Hirano1,Michiel Sprik2,Akihiro Morita1,3
11:16-11:34 1E08Unified assignment of alkyl C-H vibrational spectra of ethanol by molecular dynamics simulation
(Graduate School of Science, Tohoku Univ.1,ESICB, Kyoto Univ.2,Graduate School of Science and Engineering, Univ. of Toyama.3)*Lin Wang1,2,Tatsuya Ishiyama3,Akihiro Morita1,2
11:34-11:52 1E09A molecular dynamics study on the affinity of PVDF and solvent : calculation of contact angle between PVDF surface and solvent using all-atom molecular dynamics simulation
(Hi-Mat1,Graduate School of Engineering, Nagoya Univ.2,Toray industries, inc.3)*Masahiro Kitabata1,2,3,Tseden Taddese2,Susumu Okazaki2
11:52-12:10 1E10Study of ion hydration status during the transport through liquid-liquid interface
(Graduate school of science, Tohoku Univ.1,ESICB, Kyoto Univ.2,Toyota Central R&D, Inc.3)*Lingjian Wang1,Nobuaki Kikkawa3,Akihiro Morita1,2

Venue F  [Theory/Calculation]

9:36-9:54 1F03Analysis of hyperfine coupling constant based on Dirac theory-enhancement phenomenon of relativistic effect in outer orbitals-
(Graduate School of Science, Tokyo Metropolitan Univ.)*Ayaki Sunaga,Minori Abe,Masahiko Hada
9:54-10:12 1F04Can the Gaussian-type orbital describe the relativistic calculation well?
(No affiliation)*Kazuhiro Ishida
10:12-10:30 1F05Development of efficient two-component relativistic density functional theory using local unitary transformation scheme
(School of Advanced Science and Engineering, Waseda Univ.1,Research Institute for Science and Engineering, Waseda Univ.2,JST-CREST3,ESICB, Kyoto Univ.4)*Takuro Oyama1,Masao Hayami1,Yasuhiro Ikabata2,Junji Seino2,Hiromi Nakai1,2,3,4
10:30-10:40
Break
10:40-10:58 1F06Electron excitation dynamics in molecules described by valence-bond coupled localized electron wave packets
(Dept. Info. Sci., TWCU)*Koji Ando
10:58-11:16 1F07Time-dependent coupled-cluster method for intense-laser driven multielectron dynamics
(Graduate School of Engineering, Univ. of Tokyo)*Sato Takeshi,Pathak Himadri,Ishikawa Kenichi
11:16-11:34 1F08Extended multiconfiguration theory applied to H2+
(School of Science, The University of Tokyo)*Erik Lötstedt,Tsuyoshi Kato,Kaoru Yamanouchi
11:34-11:52 1F09Investigation for mutual effect between light and electron system: Excitation dynamics of electronic states dressed up in an optical near field
(Instituite for molecular science)*Takashi Takeuchi,Katsuyuki Nobusada
11:52-12:10 1F10Geometry change in configuration space and quantum wavepacket dynamics
(Graduate School of Arts and Sciences, The University of Tokyo1,Fukui Institute for Fundamental Chemistry, Kyoto University2)*Satoshi Takahashi1,Kazuo Takatsuka2

Friday Afternoon Sessions(September 15, starting at 14:50)

Venue B  [Clusters/particles/nanostructures]

14:50-15:08 1B11Theoretical Study on the Aggregation Induced Emission of a Cyanostilbene Derivative
(Chiba Tech)*Norifumi Yamamoto
15:08-15:26 1B12Resistance to oxidation reaction of transition metal oxide cluster anions
(Sch. of Sci., The Univ. of Tokyo1,ESICB, Kyoto Univ.2)*Kiichirou Koyasu1,2,Ryota Shibuya1,Ryohei Tomihara1,Tatsuya Tsukuda1,2
15:26-15:44 1B13Direct observation of superatomic orbitals of ligand-protected metal clusters by anion photoelectron spectroscopy
(Graduate School of Science, The University of Tokyo1,RIKEN2,Graduate School of Science, Tohoku University3,Graduate School of Arts and Sciences, The University of Tokyo4,Elements Strategy Initiative for Catalysts and Batteries, Kyoto University5)*Keisuke Hirata1,Keishiro Yamashita1,Satoru Muramatsu1,Shinjiro Takano1,Keijiro Ohshimo2,3,Toshiyuki Azuma2,Ryuzo Nakanishi4,Takashi Nagata4,Seiji Yamazoe1,5,Kiichirou Koyasu1,5,Tatsuya Tsukuda1,5
15:44-16:02 1B14The Significance of Oxidation State of Atoms in Mixed Metal Oxide Clusters
(Graduate Sch. of Arts & Sci., Univ. Tokyo)*Daigo Masuzaki,Fumitaka Mafune
16:02-16:20 1B15Isomers of gold oxide clusters probed by temperature desorption spectrometry
(Sch. Arts & Sci., Univ. Tokyo)*Masato Yamaguchi,Ken Miyajima,Fumitaka Mafune
16:20-16:30
Break
16:30-17:06 1B16[Young Scientist Award Talk]Development of large-scale fine synthesis methods for nanoclusters toward nano-materials science
(Keio University)*Hironori Tsunoyama
17:06-17:24 1B18Nitridation of tantalum cluster cations by successive reaction with ammonia molecules
(Dept. Chem., Kyushu Univ.1,Dept Chem., Indian Institute of Technology Bombay2)*Masashi Arakawa1,Kota Ando1,Shuhei Fujimoto1,Saurabh Mishra2,Naresh G. patwari2,Akira Terasaki1
17:24-17:42 1B19Thermal desorption spectrometry of ruthenium carbonyl clusters
(Graduate School of Arts and Sci., Univ. Tokyo)*Ken Miyajima,Fumitaka Mafune
17:42-18:00 1B20Methane activation by tantalum and tungsten nitride cluster cations
(Genesis Res. Inst., Inc.1,Toyota Tech. Inst.2)*Shinichi Hirabayashi1,Masahiko Ichihashi2

Venue C  [Solid phase]

14:50-15:08 1C11Selective ionic conductivity of choline iodide doped with triiodide and its n-type thermocell property
(Div. Applied Chem. and Biochem., Grad. Sch. Eng., Kyushu Univ.1,CMS, Kyushu Univ.2,PRESTO, JST3)Teppei Yamada1,2,3,Tomoya Shimono1,*Nobuo Kimizuka1,2
15:08-15:26 1C12Theoretical study of hydrogen bond structure and proton conductivity in acidic polymer and imidazole composite material
(Institute for Materials Chemistry and Engineering, Kyushu Univ.1,Graduate School of Natural Science and Technology, Kanazawa Univ.2,Institute for Frontier Science Initiative, Kanazawa Univ.3)*Yuta Hori1,Takuma Chikai2,Yoshihito Shiota1,Kazunari Yoshizawa1,Tomonori Ida2,Motohiro Mizuno2,3
15:26-15:44 1C13Attempt realizing an active proton transport with a proton-conductive coordination polymer
(Graduate School of Chemical Sciences and Engineering, Hokkaido Univ.1,Faculty of Science, Hokkaido Univ.2)*Yuki Ota1,Yoshiyuki Kageyama2,Goro Maruta2,Sadamu Takeda2
15:44-16:02 1C14The state of hydrogen in α-phase PdHx
(Graduate School of Science, Kyoto Univ.1,JST-PRESTO2,NIMS3)*Shun Dekura1,Hirokazu Kobayashi1,2,Ryuichi Ikeda1,Mitsuhiko Maesato1,L. s. r. Kumara3,Osami Sakata3,Hiroshi Kitagawa1
16:02-16:20 1C15Development of spin crossover iron(II) complexes exhibiting proton transfer
(IMCE, Kyushu Univ)*Takumi Nakanishi,Osamu Sato
16:20-16:30
Break
16:30-16:48 1C16Synthesis and physical properties of low-dimensional molecular magnets
(Graduate School of Science, Hiroshima Univ.1,Institute for Advanced Materials Research, Hiroshima Univ.2,Chirality Research Center, Hiroshima Univ.3)*Kazuki Nishida1,Xiao Zhang1,Yuki Nakano1,Kseniya Maryunina1,3,Katsuya Inoue1,2,3,Sadafumi Nishihara1,2,3
16:48-17:06 1C17Gas-magnetic responsibility in porous layered magnets constructed from paddlewheel-type diruthenium complexes and TCNQ
(IMR, Tohoku Univ.1,Graduate School of Science, Tohoku Univ.2)*Wataru Kosaka1,2,Zhaoyuan Liu2,Jun Zhang2,Hitoshi Miyasaka1,2
17:06-17:24 1C18Magnetic Investigation of Iodine-doped COF
(IMS1,SOKENDAI2,JAIST3)Mizue Asada1,*Toshikazu Nakamura1,2,Enquan Jin3,Ping Wang3,Donglin Jiang3
17:24-17:42 1C19Polyoxometalates showing polarization hysteresis loops
(Graduate School of Science, Hiroshima University1,Institute for Advanced Material Research, Hiroshima University2,Center for Chiral Science, Hiroshima University3,Graduate School of Sciences and Technology for Innovation4)*Sadafumi Nishihara1,2,3,Chisato Kato1,3,Rio Maruyama1,3,Ryo Tsunashima4,Kseniya Maryunina1,3,Katsuya Inoue1,2,3
17:42-18:00 1C20Dielectric and magnetic properties on polyoxometalate molecules
(Graduate School of Science, Hiroshima Univ.1,Institute for Advanced Materials Research, Hiroshima Univ.2,Chirality Research Center, Hiroshima Univ.3,Graduate School of Science and Engineering, Yamaguchi Univ.4)*Rio Maruyama1,Chisato Kato1,Kseniya Maryunina1,3,Katsuya Inoue1,2,3,Ryo Tsunashima4,Sadafumi Nishihara1,2,3

Venue D  [Biomolecules]

14:50-15:08 1D11Towards the tracking of transition path of protein conformational changes by using single-molecule fluorescence spectroscopy
(IMRAM, Tohoku Univ.1,Grad. Sch. Life Sci., Tohoku Univ.2,Grad. Sch. Arts and Sci., Univ. Tokyo3)*Hiroyuki Oikawa1,Takumi Takahashi2,1,Mitsuhiro Sugawa3,Satoshi Takahashi1
15:08-15:26 1D12Construction of cryogenic localization micropscope
(Tokyo Tech, Department of Physics)Kei Sukenobe,Hiroaki Tabe,Takaki Ishii,Tsuyoshi Matsuda,Taku Furubayashi,Michio Matsushita,*Satoru Fujiyoshi
15:26-15:44 1D13In vivo visualization of intracellular elemental distribution in cyanobacteria by soft X-ray microspectroscopy
(College of Science&Engineering,Ritumeikan Univ.1,College of Life Science,Ritumeikan Univ.2,SR center, Ritsumeikan Univ.3)*Takahiro Teramoto1,Chihiro Azai2,Masashi Yoshimura3,Kazuki Terauchi2,Toshiaki Ohta3
15:44-16:02 1D14Ultrafast protein response of Bacteriorhodopsin investigated by deep UV femtosecond time-resolved stimulated Raman spectroscopy
(Molecular Spectroscopy Laboratory, RIKEN1,RIKEN Center for Advanced Photonics, RIKEN2)*Sinya Tahara1,Hikaru Kuramochi1,2,Satoshi Takeuchi1,2,Tahei Tahara1,2
16:02-16:20 1D15Vibrational analysis of stretching vibration and its overtone in light-driven proton pump BR
(Grad. Sch. Eng., Nagoya Inst. Tech.,1,University of Valencia2)*Shota Ito1,Lorenz-fonfria Victor2,Hideki Kandori1
16:20-16:30
Break
16:30-16:48 1D16Attenuated total reflection spectroscopy on a potassium ion channel TWIK-1 for investigating the structure of the ion selectivity filter and its interaction with alkali metal cations
(Inst. for Mol. Sci.1,Phys. Sci., SOKENDAI2,Nat. Inst. for Phys. Sci.3,Life Sci., SOKENDAI4,Osaka Med. Coll.5)Hisao Tsukamoto1,2,Koichi Nakajo3,4,5,Yoshihiro Kubo3,4,*Yuji Furutani1,2
16:48-17:06 1D17[Cancelled] Structural analysis of insulin amyloid fibril on the basis of Raman optical activity
(Graduate School of Science, Osaka Univ.1,Institute of Organic Chemistry and Biochemistry, Czech2)*Shigeki Yamamoto1,Jiri Kessler2,Petr Bour2
17:06-17:24 1D18Dynamics of conformational and orientational change in sodium pump rhodopsin at the air/water interface monitored by vibrational sum frequency generation spectroscopy
(Graduate School of Pure and Applied Sciences, University of Tsukuba1,Nagoya Institute of Technology2,PRESTO, JST3)*Masato Kondoh1,Masanari Okuno1,Keiichi Inoue2,3,Hideki Kandori2,Taka-aki Ishibashi1
17:24-17:42 1D19Effect of the environment around the chromophore on lifetimes of enhanced yellow fluorescent protein eYFP and its Y145 mutants
(Faculty of Science, Toho Univ.1,RIKEN2)Sakiko Hazama1,Hideyuki Miyatake2,Akira Uchida1,*Haruko Hosoi1
17:42-18:00 1D20Attempt to evaluate viscosity of plasma membranes at fixed depths
(Faculty of Science, Gakushuin University1,Synthetic Organic Division, Tokyo Institute of Technology2,Graduate School of Pharmaceutical Sciences, Kyoto University3)*Haruna Hayashi1,Joshi Manjusha2,Naoto Takada3,Tomohisa Takaya1,Hiroyuki Nakamura2,Hye-won Shin3,Koichi Iwata1

Venue E  [Surface/Interface]

14:50-15:08 1E11In situ monitoring of reaction at NOR-modified electrodes by SEIRAS
(Faculty of Environmental Earth Science1,Graduate School of Science2,RIKEN3)*Ichizo Yagi1,2,Shogo Nakagawa2,Takehiko Tosha3,Masaru Kato1,2
15:08-15:26 1E12Electrochemical THz-SERS observation of electrode surfaces
(NITech)Motoharu Inagaki,*Katsuyoshi Ikeda
15:26-15:44 1E13Observation of Surface Structure for Plasma Treated Polypropylene Studied by Sum Frequency Generation Vibrational Spectroscopy
(National Institute of Advanced Industrial Science and Technology1,Innovative Structural Materials Association2)*Tomoya Sato1,2,Takayuki Miyamae1,Shin Horiuchi1,Haruhisa Akiyama1
15:44-16:02 1E14A heterodyne-detected vibrational sum frequency generation study on structure of a lanthanide complex at metal extractant monolayer/water interfaces
(JAEA)*Ryoji Kusaka,Masayuki Watanabe
16:02-16:20 1E15Interfacial structure during electrochemical reaction determined by X-ray diffraction
(Graduate School of Engineering, Chiba Univ.1,JASRI/SPring-82,NIMS/SPring-83)*Masashi Nakamura1,Hitohiko Sato1,Hiroo Tajiri2,Osami Sakata3,Nagahiro Hoshi1
16:20-16:30
Break
16:30-16:48 1E16Real-space and real-time observation of plasmon-induced molecular dissociation with STM
(RIKEN1,Univ. Ulsan2,Univ. Toyama3,UIC4)*Emiko Kazuma1,Jung Jung2,Hiromu Ueba3,Michael Trenary4,Yousoo Kim1
16:48-17:06 1E17Analysis of interface structure between organic solvent and carbon by frequency-modulation atomic force microscopy in liquid
(Office of Society-Academia Collaboration for Innovation, Kyoto University1,Department of Chemistry, Kobe University2,Department of Electronic Science and Engineering, Kyoto University3,Graduate School of Frontier Sciences, The University of Tokyo4,Graduate School of Global Environmental Studies, Kyoto University5)*Taketoshi Minato1,Yuki Araki2,3,Ken-ichi Umeda4,Hiroshi Onishi2,Takeshi Abe5,Zempachi Ogumi1
17:06-17:24 1E18Molecular-junction-embedded nanopores
(ISIR, Osaka Univ.)*Makusu Tsutsui,Takanori Morikawa,Masateru Taniguchi
17:24-17:42 1E19Chirality of porphyrin J aggregate in bulk and at the air/solution interface
(Graduate School of Pure and Applied Sciences, University of Tsukuba)*Masanari Okuno,Taka-aki Ishibashi
17:42-18:00 1E20Investigation of isotopic effect in electrochemical hydrogen evolution reaction via in-situ Surface Enhance Raman Scattering Measurements
(Hokkaido Univ.)*Hiro Minamimoto,Kei Murakoshi

Venue F  [Theory/Calculation]

14:50-15:08 1F11Ab initio molecular dynamics study of the reaction of CO2 with aqueous diethanolamine
(The Kansai Electric Power Company1,Comenius Univ.2,Slovak Acad. Sci.3)*Yoshiyuki Kubota1,Bucko Tomas2,3
15:08-15:26 1F12Investigation of the equilibrium thermodynamic properties of the poly(vinylidene floride)/N-methyl-2-pyrrolidone/water ternary system: all-atom molecular dynamics simulation
(Nagoya Univ.)*Tseden Taddese,Masahiro Kitabata,Susumu Okazaki
15:26-15:44 1F13Molecular dynamics study of water structure formed by interaction between solid polymer and water
(Graduate School of Science & Enginearing, Univ. of Toyama)*Nobuhiro Yasoshima,Makoto Gemmei-ide,Tatsuya Ishiyama
15:44-16:02 1F14Classical ion-water force field parameters determined to reproduce the hydration free energy and the coordination number
(RIIS, Okayama Univ.)*Takuma Yagasaki,Masakazu Matsumoto,Hideki Tanaka
16:02-16:20 1F153-phase equilibrium by van der Waals eq.
(Hosei Univ.)*Yosuke Kataoka
16:20-16:30
Break
16:30-16:48 1F16Development of divide-and-conquer based coupled-cluster theory at finite temperature
(Department of Chemistry and Biochemistry, Waseda University1,Research Institute for Science and Engineering, Waseda University2,JST-CREST3,Elements Strategy Initiative for Catalysts and Batteries, Kyoto University4)*Takeshi Yoshikawa1,Hiromi Nakai1,2,3,4
16:48-17:06 1F17Automated large-scale exploration of reaction network by quantum chemical calculations: visualization of Searched Results and IRC analysis
(Institute for Quantum Chemical Exploration)*Koichi Ohno,Hiromasa Watanabe,Hiroaki Tokoyama
17:06-17:24 1F18A theory of physical time evolution for chemical reaction system in Red Moon methodology: application to reversible second-order reaction
(Graduate School of Informatics, Nagoya Univ.1,ESICB, Kyoto Univ.2,CREST-JST3)*Yuichi Suzuki1,Masataka Nagaoka1,2,3
17:24-17:42 1F19The Exploration Method of Reaction Paths on Free Energy Landscapes with Umbrella Integration
(Graduate School of Science, Osaka Univ,)*Yuki Mitsuta,Shusuke Yamanaka,Takashi Kawakami,Mitsutaka Okumura
17:42-18:00 1F20Quantum-Classical Hybrid Simulations of Transamination Enzymatic Reactions in Aqueous Media
(IIT Kanpur1,IMS2)*Amalendu Chandra1,2