The 95th Annual Meeting of The Chemical Society of Japan

Date: March 26th - 29th, 2015

Venue: Funabashi Campus, College of Science and Technology, Nihon University / School of Pharmacy, Nihon University, Chiba, Japan

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Room B6

Bldg.14 1456


[Theoretical Chemistry, Cheminformatics, and Computational Chemistry]


Thursday, March 26, PM


Chemical Reaction

Chair: TOYOTA, Kazuo (13:10-14:10)

* 13:00-13:10: interval for laptop PC connection.(1B6-26, 1B6-27, 1B6-28, 1B6-29, 1B6-30, 1B6-31)

1B6-26
Electronic structure calculation of Barium Oxide molecule with double beta decay experiment (Grad. Sch. Sci. Eng., Tokyo Metropolitan Univ.) º WATANABE, Saki; ABE, Minori; GEETHA, Gopakumar; HADA, Masahiko

1B6-27
Theoretical study of isotope fractionation in chemical equilibrium in metal complex systems (Grad. Sch. Sci. Eng., Tokyo Metropolitan Univ.; CREST, JST; Institut de Physique du Globe de Paris; RLNR, Tokyo Tech) º ASAI, Kurumi; KATO, Chizu; ABE, Minori; HADA, Masahiko; FUJII, Yasuhiko

1B6-28
Theoretical study of intermolecular proton transfer used the diabatic potential (Grad. Sch. Nat. Sci. Technol., Kanazawa Univ.) º HORI, Yuta; IDA, Tomonori; MIZUNO, Motohiro

1B6-29
A Theoretical Study on a Regioselective C-H Borylation Reaction Catalyzed by a Silica-Supported Monophosphine-Ir Complex: A GRRM/SC-AFIR Study (Fac. Sci., Hokkaido Univ.) º GAO, Min; MAEDA, Satoshi; MURAKAMI, Ryo; IWAI, Tomohiro; SAWAMURA, Masaya; TAKETSUGU, Tetsuya

1B6-30
Theoretical study on dissociative adsorption of hydrogen fluoride molecule at hydrofluoric acid/Si(111) interface using first-principles Metadynamics simulations (Grad. Sch. Eng., Osaka Univ.) º KANAMORI, Hitomi; MORIKAWA, Yoshitada; INAGAKI, Kouji; KIZAKI, Hidetoshi; HAMAMOTO, Yuuji

1B6-31
First-principles calculations of formic acid decomposition reaction on Cu (111) (Grad. Sch. Eng., Osaka Univ.) º TORII, Shiro; FAHDZI, Muttaqien; HAMAMOTO, Yuji; KIZAKI, Hidetoshi; INAGAKI, Kouji; MORIKAWA, Yoshitada


Dynamics

Chair: KAWAI, Shinnosuke (16:00-16:50)

* 15:50-16:00: interval for laptop PC connection.(1B6-43, 1B6-45, 1B6-47)

1B6-43*
Contribution of optically dark nπ* states to ultrafast nonradiative transitions in photoexcited pyrazine (Grad. Sch. Sci., Tohoku Univ.) º KANNO, Manabu; KONO, Hirohiko; KOSEKI, Shiro; SHIMAKURA, Noriyuki; FUJIMURA, Yuichi

1B6-45*
Light-induced transient current in quasi-one-dimensional nanostructure (Coll. Sci. Tech., Nihon Univ.) º SAKO, Tokuei; ISHIDA, Hiroshi

1B6-47
Adiabatic Quantum Computing on Molecular Spin Quantum Computers (Grad. Sch. Sci., Osaka City Univ.) º YAMAMOTO, Satoru; NAKAZAWA, Shigeaki; SUGISAKI, Kenji; SATO, Kazunobu; TOYOTA, Kazuo; SHIOMI, Daisuke; TAKUI, Takeji


Chair: SAKO, Tokuei (17:00-17:40)

* 16:50-17:00: interval for laptop PC connection.(1B6-49, 1B6-50, 1B6-52)

1B6-49
Dynamics and transition states of the strand break process in DNA models (Sch. Sci., Tohoku Univ.; IMRAM, Tohoku Univ.) º HISHINUMA, Naoki; KANNO, Manabu; KINO, Yasushi; AKIYAMA, Kimio; KONO, Hirohiko

1B6-50*
Environmental Dynamics in the Diffusion of Metal Ions in Water (Fac. Sci., Shizuoka Univ.) º KAWAI, Shinnosuke; TANAKA, Akinori; KUNI, Mikako; SEKINE, Rika


Mathematical Chemistry

1B6-52
Mean field theory of Potts model in condensed molecular systems with conformation-modulated interactions: conformational energy and order of the phase transition (Grad. Sch. Eng., Tottori Univ.) º HAYASE, Shuichi; NOKAMI, Toshiki; ITOH, Toshiyuki


Saturday, March 28, PM


Materials

Chair: ABE, Minori (13:00-14:00)

* 12:50-13:00: interval for laptop PC connection.(3B6-25, 3B6-26, 3B6-28, 3B6-29, 3B6-30)

3B6-25
Theoretical studies on the mechanism of alkali carbonate loaded on aluminosilicate catalysts for soot combustion (Fac. Eng., The Univ. of Tokyo) º IMAMURA, Tomoshi; USHIYAMA, Hiroshi; YAMASHITA, Koichi

3B6-26*
Mechanochemical reaction of ozone oxidized polyisoprene by first-principles molecular dynamics simulation (Grad. Sch. Eng., Tohoku Univ.; PRESTO, JST) º HIGUCHI, Yuji; OZAWA, Nobuki; SATO, Hirokazu; KUBO, Momoji

3B6-28
Theoretical Studies of Structural and Electronic Properties of BaTa1-xNbxO2N (Fac. Eng., The Univ. of Tokyo) º IRIGUCHI, Hiroki; GIORGI, Giacomo; YAMASHITA, Koichi

3B6-29
Vibronic Coupling Density Analysis for the Reorganization Energy in Rubrene (Grad. Sch. Eng., Kyoto Univ.; ESICB, Kyoto Univ.) º SUDA, Shota; SATO, Tohru; TANAKA, Kazuyoshi

3B6-30
The theoretical studies on the intercalation mechanism of Li ions in Ti2C; anode material for Li-ion batteries (Fac. Eng., The Univ. of Tokyo) º KURAHASHI, Shunsuke; USHIYAMA, Hiroshi; YAMASHITA, Koichi


Chair: YOKOJIMA, Satoshi (14:10-15:10)

* 14:00-14:10: interval for laptop PC connection.(3B6-32, 3B6-34, 3B6-35, 3B6-36, 3B6-37)

3B6-32*
The analysis of the lithium-ion distribution in and near the graphite electrode of Lithium-ion batteries (Grad. Sch. Eng., Kyoto Univ.) º KASAHARA, Kento; KASAHARA, Kento

3B6-34
The research about interface molecules of diketopyrrolopyrrole and PCBM based organic solar cells. (Fac. Eng., The Univ. of Tokyo) º HATAMIYA, Shintaro; FUJII, Mikiya; YAMASHITA, Koichi


Simulation

3B6-35
Theoretical Study of Morphology and Power Conversion Efficiency of Organic Photovoltaics (Grad. Sch. Eng., The Univ. of Tokyo) º KAWASHIMA, Eisuke; FUJII, Mikiya; YAMASHITA, Koichi

3B6-36
The theoretical analysis of CO2 fixation reaction by quaternaryammonium hydroxide catalyst. (CRC, Hokkaido Univ.) º OHBO, Masaki; NKAYAMA, Akira; EMA, Tadashi; HASEGAWA, Jun-ya

3B6-37
Structural Investigation of Ionic Liquid/Solid Interfaces Using Classical Molecular Dynamics Simulation (Grad. Sch. Eng. Sci., Osaka Univ.) º MIYAMOTO, Hiroo; YOKOTA, Yasuyuki; IMANISHI, Akihito; INAGAKI, Kouji; MORIKAWA, Yoshitada; FUKUI, Ken-ichi


Chair: TAKETSUGU, Tetsuya (15:20-16:20)

* 15:10-15:20: interval for laptop PC connection.(3B6-39, 3B6-41, 3B6-43)

3B6-39*
Microscopic additive effect of fluoroethylene carbonate on solid electrolyte interphase (SEI) film formation in sodium-ion battery (Kyoto Univ. ESICB; Grad. Sch. Info. Sci., Nagoya Univ.; CREST, JST) º TAKENAKA, Norio; SAKAI, Hirofumi; SUZUKI, Yuichi; UPPULA, Purushotham; NAGAOKA, Masataka

3B6-41*
Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method (Grad. Sch. Sci., Nagoya Univ.; NRI, AIST) º NISHIMOTO, Yoshio; FEDORV, Dmitri; IRLE, Stephan

3B6-43*
Elucidation of the Solvent Extraction Mechanism by Molecular Dynamics Simulations ∼Solvent Extraction of Alkali Metal Ions by Crown Ethers∼ (Grad. Sch. Sci. Technol., Shizuoka Univ.) º NAKAGAMI, Yuto; SEKINE, Rika


Chemical Reaction

Chair: NAKAI, Hiromi (16:30-17:00)

* 16:20-16:30: interval for laptop PC connection.(3B6-46)

3B6-46 Young Scholar Lectures of CSJ
Theoretical Understanding of Chemical Reactions in Condensed Phases with Explicit Inclusion of Fluctuation Effects (Univ. of Ryukyus Department of Chemistry, Biology and Marine Science) º HIGASHI, Masahiro


Sunday, March 29, AM


Simulation

Chair: FUJII, Mikiya (09:40-10:20)

* 9:30-9:40: interval for laptop PC connection.(4B6-05, 4B6-06, 4B6-07)

4B6-05
Theoretical study on molecular self-assembly using coarse-grained model and molecular simulation (Sch. Eng., Kyoto Univ.) º YOSHIDA, Yuichiro; SATO, Hirofumi

4B6-06
Improvement of the SAAP force field and its application to molecular simulation of short peptides (Sch. Sci., Tokai Univ.) º SUZUKI, Toshiki; SHIMOSATO, Taku; BABE, Natsuki; MINEZAKI, Toshiya; IWAOKA, Michio

4B6-07*
On methods for calculating the free energy profile of the antigen-antibody dissociation process (RCAST, The Univ. of Tokyo) º YAMASHITA, Takefumi


Bio-related

Chair: HIGASHI, Masahiro (10:30-11:30)

* 10:20-10:30: interval for laptop PC connection.(4B6-10, 4B6-11, 4B6-12, 4B6-14)

4B6-10
Benchmark for new fragmentation breaking peptide bonds (Grad. Sch. Sci., Rikkyo Univ.) º SAKAGUCHI, Masataka; FUKUZAWA, Kaori; WATANABE, Chizuru; MOCHIZUKI, Yuji

4B6-11
Application of FMO method for structure-based drug design (Nihon Univ. School of dentistry at Matsudo) º FUKUZAWA, Kaori; WATANABE, Chiduru; OKIYAMA, Yoshio; WATANABE, Hirofumi; HONMA, Teruki; MOCHIZUKI, Yuji; TANAKA, Shigenori

4B6-12*
Prediction of Vibration Spectroscopy for Large Biological Molecules Based on Quantum Chemistry. (Sch. Biosci. Biotech., Tokyo Tech) º NAKATA, Hiroya; FEDOROV, Dmitri; KITAURA, Kazuo; NAKAMURA, Shinichiro

4B6-14*
Computing redox potential by long-range corrected density functional theory (RIKEN AICS) º MATSUI, Toru; SONG, Jong-won; HIRAO, Kimihiko; NAKAJIMA, Takahito


Sunday, March 29, PM


Electronic Structure

Chair: TORII, Hajime (13:00-13:30)

* 12:50-13:00: interval for laptop PC connection.(4B6-25)

4B6-25 CSJ Award for Young Chemists
Development of Multireference Electronic-structure Methods and Application to Multinuclear Complexes and Metalloenzymes (TCMS, IMS) º KURASHIGE, Yuki


Chair: KURASHIGE, Yuki (13:40-14:40)

* 13:30-13:40: interval for laptop PC connection.(4B6-29, 4B6-30, 4B6-31, 4B6-32, 4B6-34)

4B6-29
Epoxidation Reaction of Olefin with Iron-Oxo Porphyrin complex: Intersystem crossing from quartet to sextet state (Grad. Sch. Sci. Eng., Tokyo Metropolitan Univ.; CREST, JST; Grad. Sch. Human. Sci., Nara Women's Univ.) º UKAJI, Kasumi; ABE, Minori; FUJII, Hiroshi; HADA, Masahiko

4B6-30
Improvement of the Parameter Set for Representing the Hydration-Induced Vibrational Frequency Shifts of the Peptide Group (Fac. Edu., Shizuoka Univ.) º TORII, Hajime

4B6-31
Quantum Chemical Investigation of Covalent Organic Frameworks (Grad. Sch. Sci., Nagoya Univ.) º HAYASHI, Taku; IRLE, Stephan

4B6-32*
Novel relativistic open-shell wavefunction based on time-reversal symmetry: KUHF method (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º NAKANO, Masahiko; SEINO, Junji; NAKAI, Hiromi

4B6-34
The natural orbital-based Pederson-Khanna (NOB-PK) calculations of the spin-orbit term of zero-field splitting tensors (Grad. Sch. Sci., Osaka City Univ.) º SUGISAKI, Kenji; TOYOTA, Kazuo; SATO, Kazunobu; SHIOMI, Daisuke; TAKUI, Takeji


Chair: NOTO, Kaori (14:50-15:30)

* 14:40-14:50: interval for laptop PC connection.(4B6-36, 4B6-37, 4B6-38, 4B6-39)

4B6-36
Theoretical research on solvatochromic effect for luminescence property of bithiophene derivatives (Sch. Eng., Kyoto Univ.) º MARUYAMA, Kenta; NAKANO, Hiroshi; SATO, Hirofumi

4B6-37
Theoretical study on the excitation spectrum of molecules with solvation effect (Sch. Eng., Kyoto Univ.) º IWAKAWA, Takuya; SATO, Hirofumi

4B6-38
Study on the stabilities of multiply charged diiodoacetylene molecular cations formed in intense femtosecond laser fields. (Grad. Sch. Sci., Osaka City Univ.) º KAWAGUCHI, Takashi; TOYOTA, Kazuo; NAKASHIMA, Nobuaki; YATSUHASHI, Tomoyuki

4B6-39
Theoretical Study on the Open-shell Characters and Third-Order Nonlinear Optical Properties of Transition Metal-Carbene Cation Systems (Grad. Sch. Eng. Sci., Osaka Univ.) º TAKAMUKU, Shota; KITAGAWA, Yasutaka; NAKANO, Masayoshi

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