Session information

Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 16, 2019 1:30 PM - 4:50 PM D6 (336, Bldg. 3 [3F])

1D6-28～1D6-33　TAKANO, Yu
1D6-35～1D6-39　GOTO, Hitoshi
1D6-42～1D6-47　YANAI, Takeshi

PM

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1:30 PM - 1:40 PM

[1D6-28] Self-assembly model of gear-shaped amphiphilic molecules

Oral A

○IMAMURA, Kosuke; SATO, Hirofumi (Sch. Eng., Kyoto Univ.)

PC Setting Time : 13:20 - 13:30

1:40 PM - 1:50 PM

[1D6-29] MD analysis of the solubility and diffusivity of a hydrophobic solute in a ternary solution with mesoscale inhomogeneity

Oral A

○HARA, Kenta; ISHII, Yoshiki; MATUBAYASI, Nobuyuki (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 13:20 - 13:30

1:50 PM - 2:00 PM

[1D6-30] Free-energy analysis of adsorption of amino-acid analog to polymer/water interface

Oral A

○YASOSHIMA, Nobuhiro; MATUBAYASI, Nobuyuki (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 13:20 - 13:30

2:00 PM - 2:10 PM

[1D6-31] All-atom analysis of adsorption onto a variety of crystal faces using MD simulation with explicit solvent

Oral A

○YAMAMOTO, Naoki; MATUBAYSI, Nobuyuki (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 13:20 - 13:30

2:10 PM - 2:20 PM

[1D6-32] Crystal structure exploration of nitrogen-contained polycyclic aromatic compounds and rubrene using Buckingham potentials

Oral A

○KATAOKA, Ryoma; ITO, Ryo; YAMAKITA, Yoshihiro (Sci. Eng., The Univ. of Electro-Communications; Grad. Sch. Sci. Eng., The Univ. of Electro-Communications)

PC Setting Time : 13:20 - 13:30

2:20 PM - 2:30 PM

[1D6-33] Improvement of Predictive Accuracy of QSAR Models Using Docking Simulation

Oral A

○EBI, Tomoya; KANEKO, Hiromasa (Sch. Sci. Eng., Meiji Univ.)

PC Setting Time : 13:20 - 13:30

2:40 PM - 2:50 PM

[1D6-35] Accelerating the molecular dynamics simulation of forming smectic A phase by controlling intermolecular forces

Oral A

○SASAKI, Ryoma; HAYASHI, Yoshihiro; KAWAUCHI, Susumu (Sch. Mater. & Chem. Tech., Tokyo Tech.)

PC Setting Time : 14:30 - 14:40

2:50 PM - 3:00 PM

[1D6-36] Theoretical investigation on spinel sodium titanate by density functional theory calculations

Oral A

○TADA, Kohei; KITTA, Mitsunori; OZAKI, Hiroyuki; TANAKA, Shingo (RIECEN, AIST)

PC Setting Time : 14:30 - 14:40

3:00 PM - 3:10 PM

[1D6-37] Construction of highly accurate property estimation models considering their interpretability

Oral A

○SHIMIZU, Naoto; KANEKO, Hiromasa (Dept. of Sci. Tech., Meiji Univ.)

PC Setting Time : 14:30 - 14:40

3:10 PM - 3:20 PM

[1D6-38] Exploration of New Hydrocarbon Structures: PAH Dimers

Oral A

○OHNO, Koichi; SATOH, Hiroko; IWAMOTO, Takeaki (Grad. Sch. Sci., Tohoku Univ.)

PC Setting Time : 14:30 - 14:40

3:20 PM - 3:40 PM

[1D6-39] Orbital Phase Theory for Goodenough-Kanamori-Anderson Rules in Superexchange Interaction

Oral B

○NARUSE, Yuji (Fac. Eng., Gifu Univ.; Grad. Sch. Nat. Sci. & Tech., Gifu Univ.)

PC Setting Time : 14:30 - 14:40

3:50 PM - 4:00 PM

[1D6-42] Method Development using the Long-Range Corrected Density-Functional Tight-Binding Method

Oral A

○NISHIMOTO, Yoshio (FIFC, Kyoto Univ.)

PC Setting Time : 15:40 - 15:50

4:00 PM - 4:20 PM

[1D6-43] Polynomial Expression of one center molecular integrals over STOs for algebraic molecular orbital equation

Oral B

○JUN, Yasui (Sch. Sci. Tech., Kwansei Gakuin Univ.)

PC Setting Time : 15:40 - 15:50

4:20 PM - 4:30 PM

[1D6-45] Development of single-reference-type static-correlation method for large systems

Oral A

○DOI, Toshiki; YOSHIKAWA, Takeshi; NAKAI, Hiromi (Grad. Sch. Advanced Sci. Eng., Waseda Univ.)

PC Setting Time : 15:40 - 15:50

4:30 PM - 4:40 PM

[1D6-46] Development of the post-Hartree-Fock correlation model using machine learning

Oral A

○NUDEJIMA, Takuro; IKABATA, Yasuhiro; SEINO, Junji; YOSHIKAWA, Takeshi; KAGEYAMA, Ryo; NAKAI, Hiromi (Grad. Sch. Advanced Sci. Eng., Waseda Univ.)

PC Setting Time : 15:40 - 15:50

4:40 PM - 4:50 PM

[1D6-47] Electro-protonic dynamics in CH₃OH in an intense laser field by the extended multiconfiguration time-dependent Hartree-Fock method

Oral A

○KIMURA, Ryuto; KATO, Tsuyoshi; YAMANOUCHI, Kaoru (Grad. Sch. Sci., The Univ. of Tokyo)

PC Setting Time : 15:40 - 15:50