Session information

Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Wed. Mar 21, 2018 9:00 AM - 12:20 PM E2 (1012, Bldg. 10)

2E2-01～2E2-05　KAWAI, Shinnosuke
2E2-08～2E2-13　YAMAMOTO, Norifumi
2E2-15～2E2-20　KISHI, Ryohei

AM

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9:00 AM - 9:20 AM

[2E2-01] Theoretical study on nonlinear optical properties of substructures of covalent organic frameworks composed of open-shell molecules

02.Oral B

○KISHI, Ryohei; NAKANO, Masayoshi (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 08:50 - 09:00

9:20 AM - 9:40 AM

[2E2-03] Relationship between open-shell singlet nature and second hyperpolarizability in rectangular-shaped tetraradical model systems

02.Oral B

○MATSUI, Hiroshi; YAMANE, Masaki; TONAMI, Takayoshi; NAKANO, Masayoshi (Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 08:50 - 09:00

9:40 AM - 10:00 AM

[2E2-05] Quantum Interference in Molecular Conductance through Alternant and Non-Alternant Hydrocarbons

02.Oral B

○TSUJI, Yuta; YOSHIZAWA, Kazunari (IMCE, Kyushu Univ.)

PC Setting Time : 08:50 - 09:00

10:10 AM - 10:30 AM

[2E2-08] Mechanism on potential shift of Au electrode immersed in ionic liquid: Crucial role of electron redistribution at interface

02.Oral B

○INAGAKI, Taichi; TAKENAKA, Norio; NAGAOKA, Masataka (Grad. Sch. Info. Sci., Nagoya Univ.)

PC Setting Time : 10:00 - 10:10

10:30 AM - 10:40 AM

[2E2-10] Computational Approach to Rise in Photoelectric Conversion Efficiency of Organic Thin Film Solar Cell

01.Oral A

WATANABE, Kaoru; ○TAMURA, Hiroyuki; YAMASHITA, Koichi (The Univ. of Tokyo)

PC Setting Time : 10:00 - 10:10

10:40 AM - 10:50 AM

[2E2-11] Constrained DFT calculation and analysis of electronic coupling of donor-bridge-acceptor molecules.

01.Oral A

○YOSHIMOTO, Mika; NAKANO, Hiroshi; SATO, Hirofumi (Sch. Eng., Kyoto Univ.)

PC Setting Time : 10:00 - 10:10

10:50 AM - 11:00 AM

[2E2-12] Theoretical analysis of the mechanism of positron binding and pair annihilation to benzene derivatives

01.Oral A

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

PC Setting Time : 10:00 - 10:10

11:00 AM - 11:10 AM

[2E2-13] Two-component Relativistic Time-Dependent Density Functional Theory Based on Noncollinear Spin Density

01.Oral A

○HIRAGA, Kenta; IKABATA, Yasuhiro; NAKAI, Hiromi (Grad. Sch. Advanced Sci. Eng., Waseda Univ.)

PC Setting Time : 10:00 - 10:10

11:20 AM - 11:40 AM

[2E2-15] Polynomial Expression of Molecular Integral Function over STO’s for Algebraic Molecular Orbital Equation

02.Oral B

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

PC Setting Time : 11:10 - 11:20

11:40 AM - 11:50 AM

[2E2-17] Theoretical investigation on absorption intensities of fundamental and overtone XH stretching vibrations in hydrogen bond complexes XH…Y

01.Oral A

○FURUDATE, Shunki; MORIMOTO, Ryosuke; YABUSHITA, Satoshi (Grad. Sch. Sci. Tech., Keio Univ.)

PC Setting Time : 11:10 - 11:20

11:50 AM - 12:10 PM

[2E2-18] Butadiene in intense laser fields by the time-dependent configuration-interaction method

02.Oral B

○YANG, Wenhong; LÖTSTEDT, Erik; YAMANOUCHI, Kaoru (Grad. Sch. Sci., The Univ. of Tokyo)

PC Setting Time : 11:10 - 11:20

12:10 PM - 12:20 PM

[2E2-20] HF and DFT Analysis of 2-Methoxypyridylchalcogen Compounds: A Combined Experimental and Theoretical Analysis

01.Oral A

○SINGH, Avtar; SINGH, Jaspreet; SHARMA, Neha (Dept. Chem., Sri Guru Teg Bahadur Khalsa College)

PC Setting Time : 11:10 - 11:20