Bldg. 3 336
[Theoretical Chemistry, Chemoinformatics, and Computational Chemistry]
Saturday, March 16, AM
Simulation
Chair: ISHIDA, Toyokazu
(09:00-10:00)
* 8:50-9:00: interval for laptop PC connection.(1D6-01, 1D6-02, 1D6-03, 1D6-05, 1D6-06)
1D6-01
Layer thickness determination of rock salt-type surface models and stability prediction of lattice oxygen defects using Linear Response Function (Grad. Sch. Sci., Osaka Univ.; RIECEN, AIST) º MARUYAMA, Tomohiro; OHNARI, Jinta; TADA, Kohei; KAWAKAMI, Takasi; YAMANAKA, Shusuke; OKUMURA, Mitsutaka
1D6-02
Theoretical study of phase transition temperature in squaric acid crystals using path integral molecular dynamics method (Grad. Sch. Nanobiosci., Yokohama City Univ.) º ICHIKAWA, Atsuki; TACHIKAWA, Masanori; ISHIMOTO, Takayoshi; OBA, Yuki
1D6-03*
Geometric quantum effect on NH4+ - H2O by using path integral molecular dynamics study (Grad. Sch. Nanobiosci., Yokohama City Univ.) º KUWAHATA, Kazuaki; TACHIKAWA, Masanori
1D6-05
First principles calculations for reaction analysis of ammonia synthesis using YRu2 intermetallic catalyst (Sch. Mater. & Chem. Tech., Tokyo Tech.) º ONO, Yuki; TADA, Tomofumi; KOBAYASHI, Yasukazu; KITANO, Masaaki; HOSONO, Hideo
1D6-06
First principles calculations for surface structures exploration using Genetic Algorithm (Sch. Mater. & Chem. Tech., Tokyo Tech.) ASO, Kagami; º TADA, Tomofumi
Chair: TACHIKAWA, Masanori
(10:10-11:10)
* 10:00-10:10: interval for laptop PC connection.(1D6-08, 1D6-10, 1D6-12)
1D6-08*#
Predicting thermodynamic stability of multinary alloy nanoparticle (GREEN, NIMS) º NAMBA, Yusuke; KOYAMA, Michihisa
1D6-10*#
Phase Stability and Electronic Structure of Bimetallic Pt-M (M = Co, Ni, and Cu) Nanoparticles (GREEN, NIMS) º RIVERA, David; NAMBA, Yusuke; KOYAMA, Michihisa
1D6-12*#
Advanced non-polarizable force field for ionic liquids based on first-principles DFT calculation: development and the applications to transport properties (Grad. Sch. Eng. Sci., Osaka Univ.) º ISHII, Yoshiki; ISHIZUKA, Ryosuke; MATUBAYASI, Nobuyuki
Chair: SATO, Hirofumi
(11:20-12:20)
* 11:10-11:20: interval for laptop PC connection.(1D6-15)
1D6-15 CSJ Award for Creative Works#
Development of Energy-Representation Theory of Solutions and Its Applications to Soft Molecular Aggregates (Grad. Sch. Eng. Sci., Osaka Univ.) º MATUBAYASI, Nobuyuki
Saturday, March 16, PM
Chair: TAKANO, Yu
(13:30-14:30)
* 13:20-13:30: interval for laptop PC connection.(1D6-28, 1D6-29, 1D6-30, 1D6-31, 1D6-32, 1D6-33)
1D6-28
Self-assembly model of gear-shaped amphiphilic molecules (Sch. Eng., Kyoto Univ.) º IMAMURA, Kosuke; SATO, Hirofumi
1D6-29
MD analysis of the solubility and diffusivity of a hydrophobic solute in a ternary solution with mesoscale inhomogeneity (Grad. Sch. Eng. Sci., Osaka Univ.) º HARA, Kenta; ISHII, Yoshiki; MATUBAYASI, Nobuyuki
1D6-30
Free-energy analysis of adsorption of amino-acid analog to polymer/water interface (Grad. Sch. Eng. Sci., Osaka Univ.) º YASOSHIMA, Nobuhiro; MATUBAYASI, Nobuyuki
1D6-31
All-atom analysis of adsorption onto a variety of crystal faces using MD simulation with explicit solvent (Grad. Sch. Eng. Sci., Osaka Univ.) º YAMAMOTO, Naoki; MATUBAYSI, Nobuyuki
1D6-32
Crystal structure exploration of nitrogen-contained polycyclic aromatic compounds and rubrene using Buckingham potentials (Sci. Eng., The Univ. of Electro-Communications; Grad. Sch. Sci. Eng., The Univ. of Electro-Communications) º KATAOKA, Ryoma; ITO, Ryo; YAMAKITA, Yoshihiro
1D6-33
Improvement of Predictive Accuracy of QSAR Models Using Docking Simulation (Sch. Sci. Eng., Meiji Univ.) º EBI, Tomoya; KANEKO, Hiromasa
Materials
Chair: GOTO, Hitoshi
(14:40-15:40)
* 14:30-14:40: interval for laptop PC connection.(1D6-35, 1D6-36, 1D6-37, 1D6-38, 1D6-39)
1D6-35
Accelerating the molecular dynamics simulation of forming smectic A phase by controlling intermolecular forces (Sch. Mater. & Chem. Tech., Tokyo Tech.) º SASAKI, Ryoma; HAYASHI, Yoshihiro; KAWAUCHI, Susumu
1D6-36
Theoretical investigation on spinel sodium titanate by density functional theory calculations (RIECEN, AIST) º TADA, Kohei; KITTA, Mitsunori; OZAKI, Hiroyuki; TANAKA, Shingo
1D6-37
Construction of highly accurate property estimation models considering their interpretability (Dept. of Sci. Tech., Meiji Univ.) º SHIMIZU, Naoto; KANEKO, Hiromasa
1D6-38
Exploration of New Hydrocarbon Structures: PAH Dimers (Grad. Sch. Sci., Tohoku Univ.) º OHNO, Koichi; SATOH, Hiroko; IWAMOTO, Takeaki
1D6-39*
Orbital Phase Theory for Goodenough-Kanamori-Anderson Rules in Superexchange Interaction (Fac. Eng., Gifu Univ.; Grad. Sch. Nat. Sci. & Tech., Gifu Univ.) º NARUSE, Yuji
Electronic Structure
Chair: YANAI, Takeshi
(15:50-16:50)
* 15:40-15:50: interval for laptop PC connection.(1D6-42, 1D6-43, 1D6-45, 1D6-46, 1D6-47)
1D6-42
Method Development using the Long-Range Corrected Density-Functional Tight-Binding Method (FIFC, Kyoto Univ.) º NISHIMOTO, Yoshio
1D6-43*#
Polynomial Expression of one center molecular integrals over STOs for algebraic molecular orbital equation (Sch. Sci. Tech., Kwansei Gakuin Univ.) º JUN, Yasui
1D6-45
Development of single-reference-type static-correlation method for large systems (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º DOI, Toshiki; YOSHIKAWA, Takeshi; NAKAI, Hiromi
1D6-46
Development of the post-Hartree-Fock correlation model using machine learning (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º NUDEJIMA, Takuro; IKABATA, Yasuhiro; SEINO, Junji; YOSHIKAWA, Takeshi; KAGEYAMA, Ryo; NAKAI, Hiromi
1D6-47#
Electro-protonic dynamics in CH3OH in an intense laser field by the extended multiconfiguration time-dependent Hartree-Fock method (Grad. Sch. Sci., The Univ. of Tokyo) º KIMURA, Ryuto; KATO, Tsuyoshi; YAMANOUCHI, Kaoru
Sunday, March 17, PM
Electronic Structure
Chair: HARUTA, Naoki
(13:10-14:10)
* 13:00-13:10: interval for laptop PC connection.(2D6-26, 2D6-28, 2D6-29, 2D6-30, 2D6-31)
2D6-26*
Theoretical study on the intermolecular interactions and optical response properties of slipped-stacked molecular crystals composed of open-shell molecules (Grad. Sch. Eng. Sci., Osaka Univ.) º KISHI, Ryohei; KAMADA, Kenji; KUBO, Takashi; NAKANO, Masayoshi
2D6-28
Quantum chemical calculations of open shell molecules on quantum computers: Extension of spin coordinate mapping (Grad. Sch. Sci., Osaka City Univ.) º SUGISAKI, Kenji; NAKAZAWA, Shigeaki; TOYOTA, Kazuo; SATO, Kazunobu; SHIOMI, Daisuke; TAKUI, Takeji
2D6-29
Theoretical Analysis of the Role of Delocalized Electrons in the Effects of Electrostatic Environment on the Zundel-type Hydrated Proton (Fac. Eng., Shizuoka Univ.) º TORII, Hajime
2D6-30
Theoretical investigation on the direction changes of dipole moment functions following the OH group stretch vibration in hydrogen bond complexes ROH…Y (Grad. Sch. Sci. Tech., Keio Univ.) º SHUNKI, Furudate; KUGAYA, Yuto; YABUSHITA, Satoshi
2D6-31
Development of a hybrid solvation model based on CASSCF wave function (Sch. Sci., Nagoya Univ.) º YOSHIKAWA, Ayaka; SAITOW, Masaaki; YANAI, Takeshi
Chemical Information
Chair: SUGIMOTO, Manabu
(14:20-15:10)
* 14:10-14:20: interval for laptop PC connection.(2D6-33, 2D6-34, 2D6-36)
2D6-33
Development of surface model calculation database and evaluation of catalytic activity for methane steam reforming (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.) º ONODA, Haruka; KURODA, Yusuke; KOBAYASHI, Masato; TAKETSUGU, Tetsuya
Methematical Chemistry
2D6-34*
Visualization of intrinsic reaction coordinate and global reaction route network based on multidimensional data reduction method (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.) º TSUTSUMI, Takuro; ONO, Yuriko; ARAI, Zin; TAKETSUGU, Tetsuya
2D6-36*#
Anomalous Orbital Degeneracy in Metal Clusters and Its Symmetrical Origin (IIR, Tokyo Tech.; ERATO, JST) º HARUTA, Naoki; TSUKAMOTO, Takamasa; KUZUME, Akiyoshi; KAMBE, Tetsuya; YAMAMOTO, Kimihisa
Bio-related
Chair: SUGISAKI, Kenji
(15:20-16:10)
* 15:10-15:20: interval for laptop PC connection.(2D6-39, 2D6-40, 2D6-42)
2D6-39
Coordinate transformation in normal mode analysis (Sch. Eng., Kyoto Univ.) º TAKENO, Suguru; YAGI, Tomoaki; SATO, Hirofumi
2D6-40*
QM/MM study on the role of Ca ion in the oxygen-evolving complex of photosystem II (CCS, Univ. of Tsukuba) º SHOJI, Mitsuo; ISOBE, Hiroshi; SHIGETA, Yasuteru; NAKAJIMA, Takahito; YAMAGUCHI, Kizashi
2D6-42*#
Computational analysis of carbohydrate recognition based on hybrid QM/MM approach (CD-FMat, AIST) º ISHIDA, Toyokazu
Chemical Reaction
Chair: OKUMURA, Mitutaka
(16:20-17:20)
* 16:10-16:20: interval for laptop PC connection.(2D6-45, 2D6-46, 2D6-47, 2D6-49)
2D6-45
Analysis of epitaxial growth mechanism of Si(100) surfaces by quantum chemical calculations (Grad. Sch. Creative Sci. Eng., Waseda Univ.) º HAGINO, Sho; KUNIOSHI, Nilson; FUWA, Akio; YAMAGUCHI, Katsunori
2D6-46
Analysis of Si(100) surface etching mechanism by reactions with HCl through quantum chemical calculations (Grad. Sch. Creative Sci. Eng., Waseda Univ.) º FUJIMURA, Yoshiki; KUNIOSHI, Nilson; FUWA, Akio; YAMAGUCHI, Katsunori
2D6-47*#
On the contribution of N=B=N3- anion and N3- anion to stability of Mg3BN3 in the air (IPEJ) º HIRAGUCHI, Hideo
2D6-49*
Real-time trace of coordination self-assembly by a master-equation-based stochastic approach (Grad. Sch. Arts and Sci., The Univ. of Tokyo) º TAKAHASHI, Satoshi; SASAKI, Yuya; SATO, Hirofumi; HIRAOKA, Shuichi
[Functions of Materials]
Monday, March 18, PM
Chair: KITAYAMA, Yukiya
(13:30-14:30)
* 13:20-13:30: interval for laptop PC connection.(3D6-28, 3D6-30, 3D6-31, 3D6-32, 3D6-33)
3D6-28*
Analysis of metal sorption properties of hexacyanoferrate nanoparticles for separation and recovery of platinum group metals and Mo in High-level radioactive liquid waste (Grad. Sch. Eng., Nagoya Univ.) º WATANABE, Shinta; INABA, Yusuke; MISHIMA, Ria; HARIGAI, Miki; NAKAYA, Masato; TAKESHITA, Kenji; ONOE, Jun
3D6-30
Study on dynamic adsorption behaviors of metal scavenger using DualPore silica aiming to remove of metals to ppt level (DPS Inc.) BAI, Hongzhi; º MIYAMOTO, Riichi
3D6-31
Fabrication and evaluation of titanate nanowire having Sr adsorption property (Grad. Sch. Sci. Technol., Shinshu Univ.; WPI-AIMR, Tohoku Univ.) º SAITO, Teppei; AKAGI, Kazuto; NAKAYAMA, Koji; ADSCHIRI, Tadafumi; ASAO, Naoki
3D6-32
Control of Calcium Phosphate Formation by the Inner Space and Surface of Liposome (Grad. Sch. Sci., Kyushu Univ.) º MAEDA, Michiko; KOSHIYAMA, Tomomi; OHBA, Masaaki
3D6-33
Fabrication of Crosslinked Oriented Collagen Films with Surface Relief Template (Lab. Chem. Life Sci., Tokyo Tech.) º IINO, Terumine; AIZAWA, Miho; AKAMATSU, Norihisa; SHISHIDO, Atsushi
Chair: KOSHIYAMA, Tomomi
(14:40-15:30)
* 14:30-14:40: interval for laptop PC connection.(3D6-35, 3D6-37, 3D6-38, 3D6-39)
3D6-35*
Molecularly Imprinted Nanogels Containing Au Nanoparticles for Radiation Therapy (Grad. Sch. Eng., Kobe Univ.) º KITAYAMA, Yukiya; YAMADA, Takuya; KIGUCHI, Kentaro; YOSHIDA, Aoi; AKASAKA, Hiroaki; NISHIMURA, Yuya; IGARASHI, Kazunori; MATSUMOTO, Yu; SASAKI, Ryohei; TAKEUCHI, Toshifumi
3D6-37#
Development of Light Stimulation Responsive Drug Eluting Balloon (Grad. Sch. Eng., The Univ. of Tokyo) º MIZUNO, Hayato Laurence; ANRAKU, Yasutaka; SAKUMA, Ichiro; YUKI, Akagi
3D6-38#
Design, synthesis, temperature dependent self-assembly of aza-artemisinins (Grad. Sch. Fac. Eng., Tokyo Univ. of Agri. and Technol.; Showa Pharm. Univ.) º KOI, Hikari; TAKAHASHI, Norihito; FUCHI, Yasufumi; KARASAWA, Satoru; OGURI, Hiroki
3D6-39
Preparation of water-soluble NO radicals introducing polar substituents and evaluation of their water proton relaxivity (Grad. Sch. Pharm., Kyushu Univ.) º SHIRAISHI, Ryoma; MATSUOKA, Yuta; FUCHI, Yasufumi; NAGANUMA, Tatsuya; YAMADA, Ken-ichi; KARASAWA, Satoru
Chair: SHISHIDO, Atsushi
(15:40-16:40)
* 15:30-15:40: interval for laptop PC connection.(3D6-41, 3D6-42, 3D6-43, 3D6-44, 3D6-45, 3D6-46)
3D6-41
Preparation of cellulose based composites with alumina particles and surface characterization by zeta potential measurement (ITCO; Grad. Sch. Sci. Tech., Yamaguchi Univ.) º NIGO, Hideyuki; TSUNESADA, Takeshi; TSUTSUMI, Hiromori
3D6-42
Photo-response of photosystem I and Au nanoparticle modified graphene FET (Grad. Sch. Sci., The Univ. of Tokyo; Grad. Sch. Fac. Eng., Tokyo Univ. of Agri. and Technol.; Fac. Sci., TUS) º MIYACHI, Mariko; NISHIORI, Daiki; ZHU, Wenchao; SALLES, Raphaël; YAMANOI, Yoshinori; IKUTA, Takashi; MAEHASHI, Kenzo; TOMO, Tatsuya; NISHIHARA, Hiroshi
3D6-43#
Photo-response and characterization of stacking layer nanosheet composed of photosystem I and platinum nanoparticles (Grad. Sch. Sci., The Univ. of Tokyo; Fac. Sci., TUS) º ZHU, Wenchao; SALLES, Raphaël; MIYACHI, Mariko; YAMANOI, Yoshinori; TOMO, Tatsuya; NISHIHARA, Hiroshi
3D6-44
Dynamic nuclear polarization in water using photo-excited triplet electrons (Grad. Sch. Eng., Kyushu Univ.; CMS, Kyushu Univ.; PRESTO, JST; RIKEN Nishina Center for Accelerator-Based Science) º NISHIMURA, Koki; KOUNO, Hironori; TATEISHI, Kenichiro; UESAKA, Tomohiro; YANAI, Nobuhiro; KIMIZUKA, Nobuo
3D6-45
Fabrication of novel organic-inorganic perovskites using π-conjugated polymers (V) -Effect of Mixing halides- (Grad. Sch. of Sci. Technol., Sophia Univ.) º SHIMIZU, Shunsuke; FUJITA, Masahiro; KUNUGITA, Hideyuki; EMA, Kazuhiro; TAKEOKA, Yuko; RIKUKAWA, Masahiro
3D6-46
Synthesis and photocatalytic functions of chiral titanium oxide (Grad. Sch. Eng., Kanagawa Univ.) º TAKITA, Moemi; JIN, Ren-hua
Chair: MAENOSONO, Shinya
(16:50-17:50)
* 16:40-16:50: interval for laptop PC connection.(3D6-48, 3D6-49, 3D6-50, 3D6-51, 3D6-52)
3D6-48
Coloring and emission behavior of luminescent leuco dye introduced into mesoporous silica (Fac. Eng., Chiba Univ.) º YNETOKU, Yuki; MIURA, Yuka; NAKAMURA, Kazuki; KOBAYASHI, Norihisa
3D6-49
Photo-controlled interlayer spaces of a novel polyfuluoroalkyl azobenzene/niobate layered hybrid (Fac. Eng., Univ. of Miyazaki) º NABETANI, Yu; TANAKA, Bunpei; KITAGAWA, Kodai; SHIRAGAMI, Tsutomu
3D6-50
Evaluation of Adsorption Behavior of Cationic Porphyrin to Titania-nanosheet (Fac. Urban Envr. Sci., TMU) º HIRADE, Yugo; SANO, Keito; SHIMADA, Tetsuya; ISHIDA, Tamao; TAKAGI, Shinsuke
3D6-51
Luminescence Properties of Iridium(III) Complexes Adsorbed by Clay Minerals (Grad. Sch. Sci., Eng., Ehime Univ.) º TAKIMOTO, Kazuyoshi; JINSENJI, Yoshiki; WATANABE, Yutaka; SATO, Hisako
3D6-52*#
Photoluminescence properties of surface-modified carbon dots by organoalkoxysilane for solid-state emitting device (Sch. Eng., The Univ. of Shiga Pref.) º SUZUKI, Kazumasa; MALFATTI, Luca; TAKAHASHI, Masahide; MIYAMURA, Hiroshi; JEYADEVAN, Balachandran
[Theoretical Chemistry, Chemoinformatics, and Computational Chemistry]
Tuesday, March 19, AM
Chemical Reactions
Chair: TAKAHASHI, Satoshi
(09:00-09:50)
* 8:50-9:00: interval for laptop PC connection.(4D6-01, 4D6-02, 4D6-03, 4D6-04, 4D6-05)
4D6-01
Theoretical Study on Steric Control of Sulfide-Urea Catalyzed Asymmetric Bromolactonization Reaction (Grad. Sch. Sci., Rikkyo Univ.) º KANEKO, Kazuma; MOCHIZUKI, Ayaka; NISHIYORI, Ryuichi; TSUCHIHASHI, Ayano; SHIRAKAWA, Seiji; YAMANAKA, Masahiro
4D6-02
Analysis of the Relativistic Effect on a Cationic Iridium Catalyst in the C-H Bond Activation of Benzanilides (Sch. Advanced Sci. Eng., Waseda Univ.) º TAKASHIMA, Chinami; IKABATA, Yasuhiro; KURITA, Hisaki; TAKANO, Hideaki; SHIBATA, Takanori; NAKAI, Hiromi
4D6-03
Analysis of a proton transfer reaction in a Pt complex system by using the DFTB-RPMD method (Sch. Eng., Kyoto Univ.) º OSHIKI, Jun; KOSUGI, Kento; NAKANO, Hiroshi; SATO, Hirohumi
4D6-04#
Theoretical study of uranium isotope fractionation in the biotic reduction from U(VI) to U(IV) (Grad. Sch. Sci., TMU; Grad. Sch. Sci., TMU) º SATO, Ataru; ABE, Minori; HADA, Masahiko
4D6-05
Quantitative assessment of semiempirical molecular orbital methods (Grad. Sch. Info. Sci., Hiroshima City Univ.) º SAITO, Toru; TAKANO, Yu
Chair: SAITO, Toru
(10:00-10:50)
* 9:50-10:00: interval for laptop PC connection.(4D6-07, 4D6-09, 4D6-10, 4D6-11)
4D6-07*#
Cation Affinities throughout the Periodic Table (Fac. Sci., Vrije Univ. of Amsterdam) º BOUGHLALA, Zakaria; FONSECA GUERRA, Celia; BICKELHAUPT, F Matthias
4D6-09#
Mechanochemical Selective Activation in Competing Chitin Hydrolysis Reactions (Grad. Sch. Chem. Sci. and Eng., Hokkaido Univ.; Inst. for Cat., Hokkaido Univ.) º DE CHAVEZ, Danjo; FUKUOKA, Atsushi; HASEGAWA, Jun-ya
4D6-10
Computational approach to the mechanism of synthesis of point-fluorinated cycloalkenes with the Grubbs catalyst: Effect of the benzyl group on the energy of the Grubbs intermediate (Grad. Sch. Eng., Tottori Univ.) º HAYASE, Shuichi; NOKAMI, Toshiki; ITOH, Toshiyuki
4D6-11
Theoretical study of catalytic H2 oxidation by a half-sandwich iridium complex H (Grad. Sch. Eng., Kyushu Univ.; IMCE, Kyushu Univ.; I2CNER, Kyushu Univ.; Center for Small Molecule Energy, Kyushu Univ.) º IKEDA, Kei; HORI, Yuta; SHIOTA, Yoshihito; MUHAMMAD HARIS, Mahyuddin; STAYKOV, Aleksandar; MATSHUMOTO, Takahiro; YOSHIZAWA, Kazunari; OGO, Seiji
Chair: TORII, Hajime
(11:00-12:00)
* 10:50-11:00: interval for laptop PC connection.(4D6-13)
4D6-13 CSJ Award for Creative Works
Ab initio elucidation of electronically-excited reaction processes and dynamics (Fac. Sci., Hokkaido Univ.) º TAKETSUGU, Tetsuya