Chishinkan1 Building 115
[Theoretical Chemistry, Chemoinformatics, and Computational Chemistry]
Thursday, March 24, PM
Dynamics
Chair: OKUMURA, Mitutaka
(13:30-14:10)
* 13:20-13:30: interval for laptop PC connection.(1B4-28, 1B4-29, 1B4-30, 1B4-31)
1B4-28
Local Structure Analysis at Aqueous Solution / Graphite Electrode Interface by Molecular Dynamics Simulation (Grad. Sch. Eng. Sci., Osaka Univ.) º IMAI, Masaya; YOKOTA, Yasuyuki; MORIKAWA, Yoshitada; INAGAKI, Koji; FUKUI, Ken-ichi
1B4-29
Strand break processes in short model DNAs: Chemical reaction dynamics analysis (Sch. Sci., Tohoku Univ.; Grad. Sch. Sci., Tohoku Univ.; IMRAM, Tohoku Univ.) º OIKAWA, Keita; HISHINUMA, Naoki; KANNO, Manabu; KINO, Yasushi; AKIYAMA, Kimio; KONO, Hirohiko
1B4-30
A study of pulse sequences of quantum state control toward molecular spin based quantum computers (Fac. Sci., Osaka City Univ.) º YAMAMOTO, Satoru; SHIBATA, Taiki; SUGISAKI, Kenji; NAKAZAWA, Shigeaki; SATO, Kazunobu; TOYOTA, Kazuo; SHIOMI, Daisuke; TAKUI, Takeji
1B4-31
Molecular optimization for molecular-spin based quantum computers: Simulations of multiple quantum gates only by microwave pulses (Grad. Sch. Sci., Osaka City Univ.) º SHIBATA, Taiki; YAMAMOTO, Satoru; NAKAZAWA, Shigeaki; HOSSEINI, Elham; SUGISAKI, Kenji; MARUYAMA, Koji; TOYOTA, Kazuo; SHIOMI, Daisuke; SATO, Kazunobu; TAKUI, Takeji
Chemical Reaction
Chair: IUCHI, Satoru
(14:20-15:10)
* 14:10-14:20: interval for laptop PC connection.(1B4-33, 1B4-34, 1B4-36, 1B4-37)
1B4-33
Theoretical Investigation of Role of Water on Au/TiO2 Catalysts (Grad. Sch. Sci., Osaka Univ.) º KONDO, Yudai; KOGA, Hiroaki; TADA, Kohei; SAKATA, Kohei; OGUNI, Atsushi; KAWAKAMI, Takashi; YAMANAKA, Shusuke; OKUMURA, Mitsutaka
1B4-34*
Theoretical Study of Methane Activation at the Dicopper Site of pMMO (IMCE, Kyushu Univ.) º SHIOTA, Yoshihito; ITOYAMA, Shuhei; YOSHIZAWA, Kazunari
1B4-36
Theoretical studies on Fe-zeolites catalyst for direct NO decomposition (Fac. Eng., The Univ. of Tokyo) º ISHIDA, Soichiro; USHIYAMA, Hiroshi; YAMASHITA, Koichi
1B4-37
Entropy barrier in potential energy curve: a quantum chemical study (RISE, Waseda Univ.) º ISHIKAWA, Atsushi; NAKAI, Hiromi
Mathematical Chemistry
Chair: KAWAI, Shinnosuke
(15:20-16:10)
* 15:10-15:20: interval for laptop PC connection.(1B4-39, 1B4-40, 1B4-41, 1B4-42, 1B4-43)
1B4-39
DFT calculations of conformation-modulated intermolecular interactions: Effect of the BSSE on the calculations (Fac. Eng., Tottori Univ.) º HAYASE, Shuichi; NOKAMI, Toshiki; ITOH, Toshiyuki
1B4-40
A theoretical study on transition intensities of Morse oscillators (Fac. Sci. Tech., Keio Univ.) º NISHI, Takanori; TAKAHASHI, Hirokazu; YABUSHITA, Satoshi
Electronic Structure
1B4-41
Theoretical prediction for the vibrational-rotational spectra of the fundamental band of the lowest bending mode of the linear polyynes (Grad. Sch. Sci. Tech., Keio Univ.) º TSUYUKI, Masafumi; KANAMORI, Hideto; YABUSHITA, Satoshi
1B4-42
An accurate calculation for the lowest autoionizing state of the hydrogen molecule by the combination of the complex basis function method and free-complement method (Grad. Sch. Sci. Tech., Keio Univ.) º ITO, Yo; WATANABE, Teruhiko; YABUSHITA, Satoshi
1B4-43
Theoretical study on the photodissociation of ICN in the asymptotic region (Grad. Sch. Sci. Tech., Keio Univ.) º KASHIMURA, Tatsuhiko; IKEZAKI, Tomoya; OHTA, Yusuke; YABUSHITA, Satoshi
Friday, March 25, AM
Electronic Structure
Chair: HIGASHI, Masahiro
(09:00-09:50)
* 8:50-9:00: interval for laptop PC connection.(2B4-01, 2B4-03, 2B4-04, 2B4-05)
2B4-01*
Theoretical study of atomic and molecular systems by electronic stress tensor density and kinetic energy density (Kyoto Univ.) º ICHIKAWA, Kazuhide; NOZAKI, Hiroo; TACHIBANA, Akitomo
2B4-03
DFT calculations of the zero-field splitting tensors of multinuclear transition metal complexes (Grad. Sch. Sci., Osaka City Univ.) º SUGISAKI, Kenji; TOYOTA, Kazuo; SATO, Kazunobu; SHIOMI, Daisuke; TAKUI, Takeji
2B4-04
Theoretical Study on Carbon-Carbon Short Contact of ∼2.3 Å (RIKEN RINC) º HATAKEYAMA, Makoto; OGATA, Koji; ISHIDA, Toshimasa; KITAMURA, Kunihiro; NAKAMURA, Shinichiro
2B4-05
Exchange-correlation functionals for relativistic density functional theory (Sch. Advanced Sci. Eng., Waseda Univ.) º OYAMA, Takuro; IKABATA, Yasuhiro; NAKAI, Hiromi
Simulation
Chair: ISHIZUKA, Ryosuke
(10:00-11:00)
* 9:50-10:00: interval for laptop PC connection.(2B4-07, 2B4-08, 2B4-09, 2B4-10, 2B4-11, 2B4-12)
2B4-07
Ab initio molecular dynamics simulation of sum frequency generation spectra (Grad. Sch. Eng. Sci., Osaka Univ.) º OHTO, Tatsuhiko; BONN, Mischa; NAGATA, Yuki
2B4-08
Theoretical investigation on photoexcitation dynamics of Cu(I) complexes with molecular dynamics simulation (Grad. Sch. Eng. Sci., Univ. of Ryukyus) º AGENA, Asaka; HIGASHI, Masahiro
2B4-09
A theoretical study on solution structure of ionic liquids by molecular dynamics simulation using effective fragment potential (Grad. Sch. Of Humanities and Sci., Ochanomizu Univ.) º KUROKI, Nahoko; MORI, Hirotoshi
2B4-10
All-atom molecular dynamics calculation of an electrode interface with the method of images (Sch. Eng., Kyoto Univ.) º MATSUMI, Yusuke; NAKANO, Hiroshi; SATO, Hirofumi
2B4-11
Calculation of the reaction mechanism of the benzoic acid dissociation using QM/MM molecular dynamics method (Grad. Sch. Sci., Osaka Univ.) º MITSUTA, Yuki; YAMANAKA, Shusuke; KAWAKAMI, Takashi; SAITO, Toru; OKUMURA, Mitsutaka
2B4-12
Theoretical study of PQQ, the rate of dissolution and equilibrium state in water (RIKEN RINC) º SAKAMOTO, Yuki; TANAKA, Rikako; OGATA, Kouji; IKEMOTO, Kazuto; MATSUSHITA, Nobuyuki; NAKAMURA, Shinichiro
Electronic Structure
Chair: TORII, Hajime
(11:10-12:10)
* 11:00-11:10: interval for laptop PC connection.(2B4-14)
2B4-14 CSJ Award for Creative Works
Linear-Scaling Relativistic Quantum Chemistry for Encompassing the Periodic Table (Fac. Sci. Eng., Waseda Univ.) º NAKAI, Hiromi
Sunday, March 27, AM
Chair: SATO, Hirofumi
(09:00-10:00)
* 8:50-9:00: interval for laptop PC connection.(4B4-01, 4B4-03, 4B4-05)
4B4-01*
Effect of f-orbital on the chemical separation of Am(III) from Eu(III) (Grad. Sch. Sci., Hiroshima Univ.; N-BARD, Hiroshima Univ.) º KANEKO, Masashi; MIYASHITA, Sunao; NAKASHIMA, Satoru
4B4-03*
Theoretical study on effects of open-shell singlet nature and σ-/π-conjugation on the third-order nonlinear optical properties of Si chains (Faculty of Engineering Science, Osaka University) º MATSUI, Hiroshi; FUKUDA, Kotaro; ITO, Soichi; FUJIYOSHI, Jun-ya; NAGAMI, Takanori; NAKANO, Masayoshi
4B4-05*
Automatic parameter optimization scheme based on swarm intelligence toward accurate and efficient relativistic quantum chemical calculations (RISE, Waseda Univ.) º SEINO, Junji; HAYAMI, Masao; NAKAI, Hiromi
Electronic Structure
Chair: SUGIMOTO, Manabu
(10:10-11:10)
* 10:00-10:10: interval for laptop PC connection.(4B4-08, 4B4-10, 4B4-12)
4B4-08*
Acceleration of non-local excitation calculations by using dynamical polarizability based on divide-and conquer method (Sch. Advanced Sci. Eng., Waseda Univ.) º YOSHIKAWA, Takeshi; YOSHIHARA, Jyunya; NAKAI, Hiromi
4B4-10*
H/D isotope effect in the molecular structure and spectroscopy of Photoactive Yellow Protein (Grad. Sch. Info. Sci., Hiroshima City Univ.) º KANEMATSU, Yusuke; TACHIKAWA, Masanori; TAKANO, Yu
Bio-related
4B4-12*
A QM/MM Study of the Catalytic Mechanism of Nitrile Hydratase (Univ. of Tsukuba) º KAYANUMA, Megumi; SHOJI, Mitsuo; SHIGETA, Yasuteru
Chair: MATUBAYASI, Nobuyuki
(11:20-12:20)
* 11:10-11:20: interval for laptop PC connection.(4B4-15, 4B4-16, 4B4-18, 4B4-19)
4B4-15
QM/MM Study on Sialyltransferase Reaction Mechanism (Grad. Sch. Nanobiosci., Yokohama City Univ.) º HAMADA, Yojiro; KANEMATSU, Yusuke; TACHIKAWA, Masanori
4B4-16*
Theoretical analysis on the synthetic model (Mn4CaO4) of the photosynthetic oxygen evolving complex (Div. of Chem., Fac. Pure Appl. Sci., Univ. of Tsukuba) º SHOJI, Mitsuo; ISOBE, Hiroshi; SHEN, Jian-ren; YAMAGUCHI, Kizashi
4B4-18
Elucidation of the self-organization process of the light-harvesting complexes with molecular dynamics simulation (Grad. Sch. Eng. Sci., Univ. of Ryukyus) º YAMAUCHI, Marie; SAITO, Shinji; HIGASHI, Masahiro
4B4-19*
A theoretical analysis of the excitation energies and their fluctuations of pigments in light-harvesting antennas (Fac. Sci., Univ. of Ryukyus) º HIGASHI, Masahiro; SAITO, Shinji
Sunday, March 27, PM
Materials
Chair: TACHIKAWA, Masanori
(13:30-14:30)
* 13:20-13:30: interval for laptop PC connection.(4B4-28, 4B4-30, 4B4-31, 4B4-32, 4B4-33)
4B4-28*
Molecular design for highly efficient delayed fluorescence emitters by visualizing radiative and nonradiative decays (ICR, Kyoto Univ.) º SHIZU, Katsuyuki; UEJIMA, Motoyuki; SATO, Tohru; TANAKA, Kazuyoshi; ADACHI, Chihaya; KAJI, Hironori
4B4-30
Theoretical Design for Dye sensitizers Using Spin-forbidden Excitation (Grad. Sch. Sci. Eng., TMU) º KANNO, Shohei; IMAMURA, Yutaka; HADA, Masahiko
4B4-31
How to Improve the Conductivity of Porous Coordination Polymer (Dep. Chem., Sch. Sci., Kyoto Univ.) º KOMATSU, Tokutaro; SUGIURA, Tasuku; KITAGAWA, Hiroshi
4B4-32
Ab-initio Calculations of Voltage Profile and Phase Stability in Li xC 6 (Grad. Sch. Eng., Kyoto Univ.) º OTA, Wataru; SHISHKIN, Maxim; SATO, Hirofumi
4B4-33
The charge transfer dynamics at the interface and the charge separation at the Diketopyrrolopyrrole donor and PCBM (Fac. Eng., The Univ. of Tokyo) º KODA, Shohei; FUJII, Mikiya; YAMASHITA, Koichi
Chemical Information
Chair: GOTO, Hitoshi
(14:40-15:20)
* 14:30-14:40: interval for laptop PC connection.(4B4-35, 4B4-36, 4B4-37, 4B4-38)
4B4-35
A validity for the scaling factor in computing pKa value (Div. of Chem., Fac. Pure Appl. Sci., Univ. of Tsukuba) º MATSUI, Toru; MORIHASHI, Kenji; SHIGETA, Yasuteru
4B4-36
Development of chemical-reaction prediction scheme of organic molecules by using quantum chemical calculation and machine learning (Sch. Advanced Sci. Eng., Waseda Univ.) º FUJINAMI, Mikito; SEINO, Junji; NAKAI, Hiromi
Electronic Structure
4B4-37
Inclusion of the anharmonic effect into harmonic solvation model (Sch. Advanced Sci. Eng., Waseda Univ.) º IMAI, Minori; ISHIKAWA, Atsushi; NAKAI, Hiromi
4B4-38
Method Developments for Time-Dependent Density-Functional Tight-Binding Method (FIFC, Kyoto Univ.) º NISHIMOTO, Yoshio
Electronic Structure
Chair: SHIGETA, Yasuteru
(15:30-16:10)
* 15:20-15:30: interval for laptop PC connection.(4B4-40, 4B4-41, 4B4-42, 4B4-43)
4B4-40
DFT calculations on excited states of TADF molecular systems (Grad. Sch. Pure Appl. Sci., Univ. of Tsukuba) º IWASAKI, Toya; MORIHASHI, Kenji
4B4-41
Analysis of the Behavior of Electrons and Infrared Intensities in Low-Barrier Hydrogen Bonding and Proton-Coupled Electron Transfer Using Out-of-Plane Dipole Derivatives (Fac. Edu., Shizuoka Univ.) º TORII, Hajime
4B4-42
Theoretical study of H/D isotope effect on 35Cl NQR frequency on pyrrolidinium p-chlorobenzoate (Grad. Sch. Nanobiosci., Yokohama City Univ.) º HIDAKA, Ai; KANEMATSU, Yusuke; KITA, Yukiumi; TACHIKAWA, Masanori
4B4-43
Theoretical study about light-absorbing wavelength and electronic state of phenolphthalein in a solution. (Sch. Eng., Kyoto Univ.) º TANAHASHI, Yuta; SATO, Hirofumi