The 98th Annual Meeting of The Chemical Society of Japan

Date: March 20th - 23rd, 2018

Venue: Funabashi Campus, College of Science and Technology, Nihon University, Funabashi, Japan

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Room E2

Bldg. 10 1012


[Theoretical Chemistry, Chemoinformatics, and Computational Chemistry]


Tuesday, March 20, AM


Simulation

Chair: MATUBAYASI, Nobuyuki (09:00-09:50)

* 8:50-9:00: interval for laptop PC connection.(1E2-01, 1E2-02, 1E2-04)

1E2-01
Analysis of Protonated Water Clusters using Variational Path Integral Molecular Dynamics Method (Grad. Sch. Nat. Sci. Technol., Kanazawa Univ.) º SUGISAWA, Hiroki; IDA, Tomonori; MIURA, Shinichi

1E2-02*
The Application of Particle-mesh Ewald Summation and ONIOM Scheme to Path-integral Molecular Dynamics (Grad. Sch. Nanobiosci., Yokohama City Univ.) º KOBAYASHI, Osamu; NANBU, Shinkoh; TACHIKAWA, Masanori

1E2-04*#
Trimethylamine-N-oxide: its hydration structure and surface activity, viewed by vibrational spectroscopy and molecular dynamics simulations (Grad. Sch. Eng. Sci., Osaka Univ.) º OHTO, Tatsuhiko


Bio-related

Chair: SUGIMOTO, Manabu (10:00-11:00)

* 9:50-10:00: interval for laptop PC connection.(1E2-07, 1E2-09, 1E2-11, 1E2-12)

1E2-07*#
In silico examination of non-bonding interactions in proteins (Institute of Quantum Beam Science) º TABOROSI, Attila; YAMAGUCHI, Takahide; KOHZUMA, Takamitsu

1E2-09*#
REMD-based flexible docking (RIKEN QBiC) º RE, Suyong; OSHIMA, Hiraku; KAMIYA, Motoshi; SUGITA, Yuji

1E2-11
Free energy analysis of β-sheet aggregation by MD simulation (Grad. Sch. Eng. Sci., Osaka Univ.) º MASUTANI, Keiichi; YAMAMORI, Yu; KIM, Kang; MATUBAYASI, Nobuyuki

1E2-12
Analysis of the Intermolecular Charge Fluxes Induced by Translations and Rotations of Peptides in Aqueous Solutions and the Terahertz Spectral Intensity Generation (Fac. Edu., Shizuoka Univ.) º TORII, Hajime


Simulation

Chair: TORII, Hajime (11:10-11:40)

* 11:00-11:10: interval for laptop PC connection.(1E2-14, 1E2-17)

1E2-14 CSJ Award for Young Chemists
Developments of Molecular Crowding and Cascade-Type Massive Parallel Simulation Methods for Biological Functions of Proteins (CCS, Univ. of Tsukuba) º HARADA, Ryuhei


Chair: MATUBAYASI, Nobuyuki (11:40-12:10)

1E2-17 CSJ Award for Young Chemists#
Development of Hybrid Method between Statistical and Quantum Mechanics to Understand Chemistries in Solution at Atomic Level (WPI-ITbM, Nagoya Univ.) º YOKOGAWA, Daisuke


Tuesday, March 20, PM

Chair: YOKOGAWA, Daisuke (13:20-14:10)

* 13:10-13:20: interval for laptop PC connection.(1E2-27, 1E2-28, 1E2-29, 1E2-30, 1E2-31)

1E2-27
Molecular Dynamics Simulations of the Stability of Interlayer Anion in Layered Double Hydroxide (Advanced Research Div., Panasonic Corp.) º KENJI, Toyoda; FAYOLLE, Marine; MURASE, Hideaki; HINOGAMI, Reiko

1E2-28
The simulation of epitaxial growth rate of silicon thin film in Si-H-Cl system (Sch. Creative Sci. Eng., Waseda Univ.) º TOYOSHIMA, Ryuki; KUNIOSHI, Nilson; YAMAGUCHI, Katsunori; HUWA, Akio

1E2-29
Molecular dynamics simulation of the anion binding association mechanism contributed to pyrrole rotation for 1,3-dipyrrolyl-1,3-propanediones including BF2. (Grad. Sch. Nanobiosci., Yokohama City Univ.) º KATO, Tomoki; MASHIKO, Takako; HAKETA, Yohei; MAEDA, Hiromitsu; TACHIKAWA, Masanori

1E2-30
Prediction of thermal conductivity anisotropy of liquid crystals by all-atom molecular dynamics simulations (Sch. Mater. & Chem. Tech., Tokyo Tech.) º OHKI, Ryuma; HAYASHI, Yoshihiro; KAWAUCHI, Susumu

1E2-31
Free energy analysis of water absorption in various polymer systems (Grad. Sch. Eng. Sci., Osaka Univ.) º HANDA, Kazuya; MATUBAYASI, Nobuyuki


Chemical Reaction

Chair: TAKANO, Yu (14:20-15:20)

* 14:10-14:20: interval for laptop PC connection.(1E2-33, 1E2-34, 1E2-35, 1E2-37, 1E2-38)

1E2-33
Search for CN Hybrid Structure (Fac. Sys. Eng., Wakayama Univ.; Institute for Quantum Chemical Exploration) º YAMAKADO, Hideo; OHNO, Koichi

1E2-34
Exploration of Novel Carbon Structures: Double-layered Hexagonal Networks (Grad. Sch. Sci., Tohoku Univ.; Research Org. of Inform. & Syst.) º OHNO, Koichi; SATOH, Hiroko; IWAMOTO, Takeaki

1E2-35*
Systematic exploration of conical intersections based on time dependent density functional theory: Application to photoreactions (Fac. Sci., Hokkaido Univ.; PRESTO, JST) º HARABUCHI, Yu; MAEDA, Satoshi

1E2-37
Reduction of chemical reaction network by projection operator method (Grad. Sch. Eng., Kyoto Univ.) º YAGI, Tomoaki; SATO, Hirofumi

1E2-38
Theoretical study on addition effects of Sn on reversible hydrogenation reactions of toluene on Pt catalyst (Sch. Advanced Sci. Eng., Waseda Univ.) º TANAKA, Marina; HIRAI, Takahiro; OKOSHI, Masaki; NAKAI, Hiromi


Chair: TACHIKAWA, Masanori (15:30-16:30)

* 15:20-15:30: interval for laptop PC connection.(1E2-40, 1E2-41, 1E2-42, 1E2-43, 1E2-44)

1E2-40
Analysis of substitution reactions of Cl atoms adsorbed at Si(100) surfaces by quantum chemical calculations (Grad. Sch. Creative Sci. Eng., Waseda Univ.) º HAGINO, Sho; KUNIOSHI, Nilson; YAMAGUCHI, Katsunori; FUWA, Akio

1E2-41
Analysis of surface growth inhibition reactions in CVD reactors through DFT calculations (Grad. Sch. Creative Sci. Eng., Waseda Univ.) º FUJIMURA, Yoshiki; KUNIOSHI, Nilson; YAMAGUCHI, Katsunori; FUWA, Akio

1E2-42
Catalytic performance of a dicopper-oxo complex for methane hydroxylation (IMCE, Kyushu Univ.) º HORI, Yuta; SHIOTA, Yoshihito; YOSHIZAWA, Kazunari

1E2-43
Theoretical study of C-H bond activation catalyzed by a dicopper complex (IMCE, Kyushu Univ.) º SHIOTA, Yoshihito; HORI, Yuta; KODERA, Masahito; YOSHIZAWA, Kazunari

1E2-44*#
Applications of the semi-empirical rPM6 method to chemical reactions catalyzed by transition metal containing complexes. (Grad. Sch. Info. Sci., Hiroshima City Univ.) º SAITO, Toru; TAKANO, Yu


Chair: OKUMURA, Mitutaka (16:40-17:30)

* 16:30-16:40: interval for laptop PC connection.(1E2-47, 1E2-49, 1E2-50, 1E2-51)

1E2-47*#
Theoretical study of CO oxidation on solid-solution surface of Ru-Cu alloy (IFRC, Kyushu Univ.) º XIE, Wei; ISHIMOTO, Takayoshi; KOYAMA, Michihisa

1E2-49
A theoretical study on Phosphorus as anode materials of the Sodium ion secondary batteries (Grad. Sch. Eng., The Univ. of Tokyo) º ITO, Yoshihiro; YAMASHITA, Koichi

1E2-50
Post Lithium Ion Batteries: Characterization of Phosphorous and Tin for Potassium-ion Anodes (Fac. Eng., The Univ. of Tokyo) º KOJIMA, Megumi; ARABNEJAD, Saied; YAMASHITA, Koichi

1E2-51
Theoretical study on photoexcited states of orgsnic-inorgsnic lead halide perovskites (Fac. Eng., The Univ. of Tokyo) º KEITA, Takahashi; HIROKI, Uratani; KOICHI, Yamashita


Materials

Chair: HARABUCHI, Yu (17:40-18:30)

* 17:30-17:40: interval for laptop PC connection.(1E2-53, 1E2-54, 1E2-55, 1E2-56, 1E2-57)

1E2-53
Theoretical analysis of isotropic nuclear magnetic shielding constant on hydrogen considering quantum fluctuation (Grad. Sch. Nanobiosci., Yokohama City Univ.) º WATANABE, Yoshiaki; KITA, Yukiumi; TACHIKAWA, Masanori

1E2-54
Analysis of a proton transfer reaction using the DFTB-RPMD method (Grad. Sch. Eng., Kyoto Univ.) º KOSUGI, Kento; NAKANO, Hiroshi; SATO, Hirofumi

1E2-55
Force constant analysis of interacted systems (Hoshi Univ.) º SAKATA, Ken

1E2-56
Centrifugal distortion effect in laser-aligned diatomic molecules (Coll. Sci. Tech., Nihon Univ.) º HONDA, Toshiki; SAKO, Tokuei

1E2-57
Time dependent transient current in transistor-like nanostructures (Coll. Sci. Tech., Nihon Univ.) º ASANO, Katsuya; TASHIRO, Ryoken; SAKO, Tokuei


Wednesday, March 21, AM


Electronic Structure

Chair: KAWAI, Shinnosuke (09:00-10:00)

* 8:50-9:00: interval for laptop PC connection.(2E2-01, 2E2-03, 2E2-05)

2E2-01*
Theoretical study on nonlinear optical properties of substructures of covalent organic frameworks composed of open-shell molecules (Grad. Sch. Eng. Sci., Osaka Univ.) º KISHI, Ryohei; NAKANO, Masayoshi

2E2-03*#
Relationship between open-shell singlet nature and second hyperpolarizability in rectangular-shaped tetraradical model systems (Sch. Eng. Sci., Osaka Univ.) º MATSUI, Hiroshi; YAMANE, Masaki; TONAMI, Takayoshi; NAKANO, Masayoshi

2E2-05*#
Quantum Interference in Molecular Conductance through Alternant and Non-Alternant Hydrocarbons (IMCE, Kyushu Univ.) º TSUJI, Yuta; YOSHIZAWA, Kazunari


Chair: YAMAMOTO, Norifumi (10:10-11:10)

* 10:00-10:10: interval for laptop PC connection.(2E2-08, 2E2-10, 2E2-11, 2E2-12, 2E2-13)

2E2-08*#
Mechanism on potential shift of Au electrode immersed in ionic liquid: Crucial role of electron redistribution at interface (Grad. Sch. Info. Sci., Nagoya Univ.) º INAGAKI, Taichi; TAKENAKA, Norio; NAGAOKA, Masataka

2E2-10
Computational Approach to Rise in Photoelectric Conversion Efficiency of Organic Thin Film Solar Cell (The Univ. of Tokyo) WATANABE, Kaoru; º TAMURA, Hiroyuki; YAMASHITA, Koichi

2E2-11
Constrained DFT calculation and analysis of electronic coupling of donor-bridge-acceptor molecules. (Sch. Eng., Kyoto Univ.) º YOSHIMOTO, Mika; NAKANO, Hiroshi; SATO, Hirofumi

2E2-12
Theoretical analysis of the mechanism of positron binding and pair annihilation to benzene derivatives (Grad. Sch. Nanobiosci., Yokohama City Univ.) º ONO, Kuniaki; KITA, Yukiumi; TACHIKAWA, Masanori

2E2-13
Two-component Relativistic Time-Dependent Density Functional Theory Based on Noncollinear Spin Density (Grad. Sch. Advanced Sci. Eng., Waseda Univ.) º HIRAGA, Kenta; IKABATA, Yasuhiro; NAKAI, Hiromi


Chair: KISHI, Ryohei (11:20-12:20)

* 11:10-11:20: interval for laptop PC connection.(2E2-15, 2E2-17, 2E2-18, 2E2-20)

2E2-15*#
Polynomial Expression of Molecular Integral Function over STO’s for Algebraic Molecular Orbital Equation (Sch. Sci. Tech., Kwansei Gakuin Univ.) º JUN, Yasui

2E2-17
Theoretical investigation on absorption intensities of fundamental and overtone XH stretching vibrations in hydrogen bond complexes XH…Y (Grad. Sch. Sci. Tech., Keio Univ.) º FURUDATE, Shunki; MORIMOTO, Ryosuke; YABUSHITA, Satoshi

2E2-18*#
Butadiene in intense laser fields by the time-dependent configuration-interaction method (Grad. Sch. Sci., The Univ. of Tokyo) º YANG, Wenhong; LÖTSTEDT, Erik; YAMANOUCHI, Kaoru

2E2-20#
HF and DFT Analysis of 2-Methoxypyridylchalcogen Compounds: A Combined Experimental and Theoretical Analysis (Dept. Chem., Sri Guru Teg Bahadur Khalsa College) º SINGH, Avtar; SINGH, Jaspreet; SHARMA, Neha


Wednesday, March 21, PM


Materials

Chair: TSUJI, Yuta (13:30-14:30)

* 13:20-13:30: interval for laptop PC connection.(2E2-28, 2E2-30, 2E2-32)

2E2-28*#
Theoretical Study on the Aggregation Induced Emission of a Cyanostilbene Derivative (Chiba Inst. of Tech.) º YAMAMOTO, Norifumi

2E2-30*#
Highly Efficient Search of Novel Perovskite Solar Cell Materials by Combining First-principle Calculations and Machine Learning (Grad. Sch. Sci. Eng., TMU) º KANNO, Shohei; IMAMURA, Yutaka; HADA, Masahiko


Dynamics

2E2-32*#
Extraction of effective dynamical modes in quantum systems (Fac. Sci., Shizuoka Univ.) º KAWAI, Shinnosuke

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