Poster Session
P1:

Aditi Guputa, Bundet Boekfa, Hidehiro Sakurai, Masahiro Ehara, andU. Deva Priyakumara
Structure, Interaction and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed
in Polyvinylpyrrolidone (PVP)

P2:

Yuki Kanazawa, Masahiro Ehara, and Thomas Sommerfeld
Low-lying π* Resonances of Standard and Rare DNA and RNA Bases Studied
by the Projected CAP/SAC-CI Method

P3:

Pedro J. Castro and Keiji Morokuma
Quantum chemistry study on the electroluminescence of some Organic-LEDs(OLEDs)

P4:

Maneeporn Puripat, Romain Ramozzi, Miho Hatanaka, Waraporn Parasuk,
Vudhichai Parasuk, and Keiji Morokuma
The Biginelli reaction is a urea-catalyzed organocatalytic multicomponent
reaction

P5:

Takafumi Shiraogawa, Ryoichi Fukuda, and Masahiro Ehara
Theoretical Study on Circular Dichroism and Circularly
Luminescence of Metal Complexes

Polarized

P6:

Yasuhiro Shigemitsu and Yasushi Ohga
Metadynamics Calculations on Nonequilibrium Coupling of Chemical
Reaction and Solvation Fluctuation: Z/E Isomerization as a Case Study

P7:

Ren Xuefeng and Keiji Morokuma
The Effect of Intramolecular Hydrogen Bonding on the Mechanism of Excited
State Decay of Iridium(III) Cyclometalated Complexes

P8:

Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, and Sylvio Canuto
The electronic transitions of paranitrophenol and paranitrophenolate in gas andwater: A study combining ab initio multiconfigurational calculations and thefree energy gradient method

P9:Tomoya Ichino, Satoshi Maeda, and Tetsuya Taketsugu
A computational study on structures and reactivity of [Rh6(NO)n]q+ (n = 0–7 )(q = 0, 1) by artificial force induced reaction method

P10:

Takahide Matsuoka and Kazuo Takatsuka
Effect of Nonadiabatic Interactions in Ionization Process of Multi-Electron
Polyatomic Molecule

P11:

Takanori Nagami, Soichi Ito, Takashi Kubo, and Masayoshi Nakano
Theoretical Study on the Effect of Intermolecular Packing on Singlet Fission inTerrylene Dimer

P12:

Hiromasa Tanaka, Yoshiaki Nishibayashi, and Kazunari Yoshizawa
Theoretical Study on Nitrogen Fixation Catalyzed by Dinitrogen-Bridged
Dimolybdemum Complexes Bearing PCP-Type Pincer Ligands

P13:

Kazunari Yoshizawa, Hiroyuki Murata, Chisa Higuchi, Takayuki Semoto, andHiromasa TanakaMolecular Understanding of the Mechanism of Adhesion between Epoxy Resinand Metal Surface

P14:

Kaoru Yamazaki, Yasunori Miyazaki, Yu Harabuchi, Tetsuya Taketsugu,
Satoshi Maeda, Yoshiya Inokuchi, Shin-nosuke Kinoshita, Masataka Sumida,
Yuuki Onitsuka, Hiroshi Kohguchi, Masahiro Ehara, and Takayuki Ebata
Multi-step Intersystem Crossing Pathways in Cinnamate-based UV-B
Sunscreens

P15:

Shota Tsujimoto, Naoki Hayakawa, Kazuya Sadamori, Miho Hatanaka,Tomorari Wakabayashi, and Tsukasa Matsuo
Metal-free P=P bond cleavage by N-hetrocyclic carbenes. An experimental andcomputational study

P16:

Ken Sakata, Masahiro Yuki, Kazunari Nakajima, and Yoshiaki Nishibayashi
Oxidation of Hydrogen Molecule Catalyzed by Thiolate-Bridged Dinuclear
Ruthenium Complex: A DFT Study

P17:

Kentaro Yamamoto and Kazuo Takatsuka
Photoinduced Charge Separation Catalyzed by Mn-Oxides onto a Y-Shaped
Branching Acceptor Efficiently Preventing Charge Recombination

P18:

Yoshio Nishimoto and Fedorov G. Dmitri
The Fragment Molecular Orbital Method Combined with Density-Functional
Tight-Binding and the Polarizable Continuum Model

P19:

Hiroshi Matsui, Yasutaka Kitagawa, and Masayoshi Nakano
Second Hyperpolarizability of One-Dimensional π-Conjugated Systems
Involving Si=Si Double Bonds

P20:

Takuya Iwakawa, Oda Nozomu, Hiroshi Nakano, and Hirofumi Sato
Toward a method to calculate quantum rate constants of chemical reactions insolution using Ring Polymer Molecular Dynamics method

P21:

Norio Takenaka, Uppula Purushotham, and Masataka Nagaoka
On Additive Effect of Solid Electrolyte Interphase (SEI) Film Formation in
Sodium-Ion Batteries

P22:

Wataru Ota, Maxim Shishkin, and Hirofumi Sato
Phase Stability and Band Structure of Alkali Metal–Graphite Intercalation
Compounds for Their Application as Negative Electrodes in SecondaryBatteries

P23:

Yusuke Matsumi, Hiroshi Nakano, and Hirofumi Sato
Development of a method to study the electronic structure of a redox species atthe electrode interface

P24:

Yukichi Kitamura, Norio Takenaka, and Masataka Nagaoka
Dual Approach to Vibrational Spectra in Solution: Microscopic Influence ofHydrogen Bonding to the State of Motion of Glycine in Water

P25:

Satoshi Suzuki and Keiji Morokuma
Aggregation-induced emission of BDAAP26:

Hong Zheng, Kazuhiko Semb, Yoshiaki Nakao, and Shigeyoshi Sakaki
Theoretical Study on Characteristic Features of Transmetallation between
Pd(II)-Ph and Cu(I)-alkyl Complexes

P27: Jing Lu and Jingping Zhang
Rational design on tuning the singlet-triplet energy gap and emission
wavelength for thermally activated delayed fluorescent materials: a DFT study
P28: Jia-Jia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Susumu Kitagawa, andShigeyoshi Sakaki
CO2 Adsorption into Soft Porous Coordination Polymer: A Theoretical Studyon the Gate-Opening Mechanism
P29:

Eisuke Kawashima, Mikiya Fujii, and Koichi Yamashita
Morphological Effect on Performance of Organic Photovoltaics

P30:

Maxim Shishkin and Hirofumi Sato
Application of DFT+U with Magnetic Exchange Method to the Analysis ofRedox and Magnetic Properties of Cathode Materials of Li--and Na--ionBatteries

P31:

Kenichiro Saita, Yu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda
Mechanism of the Photochemical Ligand Substitution of Tricarbonyl Re(I)
Complex

P32:

Akhilesh kumar Sharma, W. M. C. Sameera, Masaharu Nakamura, andKeiji Morokuma
Computational Insights on the Mechanism and the Origin of Enantioselectivity
in Fe-catalyzed Cross-Coupling Reaction

P33:

Yu Harabuchi, Kenichiro Saita, Satoshi Maeda, and Tetsuya Taketsugu
Systematic Exploration of Non-radiative Decay Pathways: Application toPhotoreactions.

P34:

Yanying Zhao and Keiji Morokuma
Oxidative Activation of Methane by Laser-ablated Copper Atoms Reaction
with O2: Matrix Isolation Infrared Spectroscopic and Theoretical Investigation

P35:

Masanori Kaneko, Giacomo Giorgi, and Koichi Yamashita
Effect of Sr vacancies and substitutionals on the optical absorption and theband position of SrNbO3: a DFT analysis

P36:

Miho Isegawa, W. M. C. Sameera, Akhilesh Sharma, Taku Kitanosono,
Shū Kobayashi, and Keiji Morokuma
Enantioselective Copper Catalyzed Boron Conjugate Addition: DFT Study on
Mechanistic Difference in Copper(I) and Copper(II) Catalysis

P37:

Shinji Aono and Shigeyoshi Sakaki
QM/MM study of phenyl(phenyl-isocyanide) Gold(I) complex: Effects ofmolecular crystal on absorption and emission spectra

P38:

Masayuki Nakagaki and Shigeyoshi Sakaki
Electronic Structure and Bonding Nature of Trinuclear Cr(II) Complex:Remarkably Small Cr-Cr Bond Order and Large Spin Polarization

P39:

Chiaki Hiraiwa, Tomomi Yasoshima, and Azusa Muraoka

Intermolecular Interaction between a Fullerene and a Double Concave
Buckycatcher
P40:

W. M. C. Sameera and Keiji Morokuma
Theoretical Studies of Complex Catalytic Reactions Using the AFIR Method

P41:

W. M. C. Sameera, Masaki Yoshida, Atsushi Kobayashi, and Masako Kato
Computational Modelling of Luminescent Mixed-Valent Platinum Clusters

P42:

Arpita Varadwaj, Pradeep R. Varadwaj, and Koichi Yamashita
On the Physical Understanding of the Outdoor Environmental Stability of theZero-Dimensional Lead Halide Perovskite Complexes in Water

P43:

Ayako Kubo, Giacomo Giorgi, and Koichi Yamashita
Ab-initio Investigations on MgTaO2N as a Novel Photocatalyst Material:
Insights from Anion Ordering, Octahedral-tilting and Crystal Polymorphism

P44:

Nozomi Takagi, Kazuya Ishimura, Masafuyu Matsui, Ryoichi Fukuda,
Masahiro Ehara, and Shigeyoshi Sakaki
Core-shell vs. Other Structures in Binary Cu38-nMn Nanocluster (M = Ru, Rh,Pd, Ag, Os, Ir, Pt, and Au;n = 1, 2, and 6): Theoretical Insight into Determining
Factors

P45:

Pradeep R. Varadwaj, Arpita Varadwaj, and Koichi Yamashita
Unusually High Cooperativity Revealed in the Chemical Bonding Interactions
Exploited: Novel Lead Iodide Perovskite Complex System as a Prototype

P46:

Kimichi Suzuki, Satoshi Maeda, and Keiji Morokuma
Theoretical study on ring opening and closing mechanism of diarylethene
deriveatives

P47:

Masafuyu Matsui and Shigeyoshi Sakaki
Development of an Embedded Cluster Model Incorporating Electrostatic
Potential

P48:

Masahiko Taguchi, Cheng Cheng, Chika Higashimura, and Shigehiko Hayashi
QM/MM approach for Light-activation mechanism of LOV photoreceptor
protein

P49:

Cheng Cheng, Kamiya Motoshi, Yoshida Norio, and Hayashi ShigehikoTheoretical study on molecular mechanism of photo-induced gate opening ofchannelrhodopsin

P50:

Yuki Yamamoto, Lu Fengniu, Takashi Nakanishi, and Shigehiko Hayashi
Molecular dynamics simulations and theoretical analysis of liquid pyrenes

P51:

Ryo Oyama, Taisuke Hasegawa, and Shigehiko Hayashi
Theoretical study on molecular mechanism of a light-driven ion transport ofP52:

HalorhodopsinMasahiro Kaneso and Shigehiko Hayashi
Theoretical study on catalysis of HIV-1 protease