Academic Program (AP) [Poster]

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Wed. Mar 21, 2018 3:00 PM - 4:30 PM P (Arena, Sports Hall)

Presentation time：Odd Poster Number 15:00-15:45 / Even Poster Number 15:45-16:30

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[2PC-167] Quantum chemical exploration for chemical properties of conical intersection

03.Poster

○INAMORI, Mayu; IKABATA, Yasuhiro; WANG, Qi; NAKAI, Hiromi (Sch. Advanced Sci. Eng., Waseda Univ.)

[2PC-168] The theoretical computation of vibronic coupling in polyenes as models of carotenoids

03.Poster

○SAEKI, Nozomu; KUKI, Michitaka (Kobe City Coll. Technol.)

[2PC-169] Theoretical study of the binding of a positron to CXY (X, Y=O, S) molecules

03.Poster

○FURUSHIMA, Miku; KITA, Yukiumi; TACHIKAWA, Masanori (Grad. Sch. Nanobiosci., Yokohama City Univ.)

[2PC-170] Electronic states of stable trioxitriphenylamine dimers as studied by quantum chemical calculations

03.Poster

○MATSUI, Hiroki; SUGISAKI, Kenji; TOYOTA, Kazuo; SATO, Kazunobu; SHIOMI, Daisuke; TANAKA, Nobuaki; SUZUKI, Syuichi; OKADA, Keiji; TAKUI, Takeji (Grad. Sch. Sci., Osaka City Univ.)

[2PC-171] Theoretical analysis of H/D isotope effect on the positron binding to acetaldehyde molecule

03.Poster

○DOHI, Kaito; TACHIKAWA, Masanori; KITA, Yukiumi (International Coll. Arts Sci., Yokohama City Univ.)

[2PC-172] Theoretical study on the third order nonlinear optical properties for dicationic diradical models

03.Poster

○YOSHIDA, Wataru; YONEDA, Kyouhei; KISHI, Ryouhei; NAKANO, Masayoshi (Dept. of Chem. Eng., NIT, Nara College)

[2PC-173] Theoretical study of dechlorination radical reactions by B12-TiO2

03.Poster

○IMAMURA, Kenji; SHIOTA, Yoshihito; SHIMAKOSHI, Hisashi; HISAEDA, Yoshio; YOSHIZAWA, Kazunari (IMCE, Kyushu Univ.)

[2PC-174] Aerobic Alcohol Oxidation on Gold Nanoparticles

03.Poster

○MIWA, Tetsuya; STAYKOV, Aleksandar; YOSHIZAWA, Kazunari (IMCE, Kyushu Univ.)

[2PC-175] Theoretical Study on Photo-induced Process of 1-Methyl-3-(N-(1,8-Naphthalimidyl)Ethyl)Imidazolium Carboxylic Acid Species

03.Poster

○OTAKA, Hidehito; OTSUKA, Takao; SUMITA, Masato; IZAWA, Hironori; MATSUI, Toru; MORIHASHI, Kenji (Grad. Sch. Pure Appl. Sci., Univ. of Tsukuba)

[2PC-176] Theoretical study of correlations between structures and catalytic activities in polymer-stabilized Au nano cluster catalysts

03.Poster

○ATO, Yoshinori; HAYASHI, Akihide; KAWAKAMI, Takashi; YAMANAKA, Shusuke; OKUMURA, Mitsutaka (Grad. Sch. Sci., Osaka Univ.)

[2PC-177] Identification of substrate trafficking profiles for soluble methane monooxygenase (sMMO) by molecular dynamics simulation

03.Poster

○ATSUSHI, Izumi (IMCE, Kyushu Univ.)

[2PC-178] Environmental effects on the stability of the salt bridge located in the antigen-antibody interface: A molecular dynamics study

03.Poster

○OKAJIMA, Ryo; YAMASHITA, Takefumi (RCAST, The Univ. of Tokyo; Grad. Sch. Arts and Sci., The Univ. of Tokyo)

[2PC-179] An application of an explicit water model to a glycoprotein-antibody complex

03.Poster

○UENO-NOTO, Kaori (Coll. Liberal Arts Sci., Kitasato Univ.)

[2PC-180] A theoretical study on transition states and reaction pathways of the epoxy-amine curing reaction

03.Poster

○KOBAYASHI, Yoshinao; ISHIKITA, Hiroshi; YAMASHITA, Takehumi (Fac. Eng., The Univ. of Tokyo)

[2PC-181] Density Functional Tight Binding Parametrization and Its Application on Carrier Ion Dynamics in Electrolyte Solutions for Li-ion Batteries

03.Poster

○NISHIDA, Hideyuki; NISHIMURA, Yoshifumi; CHOU, Chien-pin; OKOSHI, Masaki; SAKTI, Aditya Wibawa; NAKAI, Hiromi (Sch. Advanced Sci. Eng., Waseda Univ.)