List of Poster Presentations
Saturday, September 3 (18:30 - 20:30)
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Qiming Sun (Peking University)
Exact two-component theory for NMR parameters
Hiroyuki Nohira (Saitama University)
Quantization of chemical reaction: the dynamic correlation diagram method free from
noncrossing rule
Boris N. Plakhutin (Russian Academy of Sciences)
Additional variational condition in the ROHF method ensuring a fulfillment of Koopmans'
Tatiya Chokbunpiam (Chulalongkorn University)
The electronic properties of organic dyes porphyrin-thiophene-perylene and its derivatives
modified by varying thiophene linker
Ines Urdaneta (Benemerita Universidad Autonoma de Puebla)
Franck-Condon factors for diatomic molecules for an arbitrary anharmonic potential
Matthias Degroote (Ghent University)
Faddeev random phase approximation for molecules
Minoru Hoshino (Nissan Chemical Industries, LTD.)
Development and applications of divide-and-conquer constrained self-consistent field method
Atsushi Kubo (Kyoto University)
Gauge function optimization for accurate calculations of magnetic wavefunctions
Stella Stopkowicz (University of Mainz)
Relativistic corrections via fourth-order direct perturbation theory
Lan Cheng (University of Mainz)
Analytic energy derivatives in relativistic quantum chemistry: Rigorous treatments of both
scalar-relativistic and electron-correlation effects
Masayuki Kawahata (Toyohashi University of Technology)
Solution of time-dependent Schrodinger equation by quantum walk
Junji Seino (Waseda University)
Local unitary transformation in two-component relativistic scheme for large-scale molecularsystems
Vasile Georgescu (Romanian Academy)
Thermoprogrammed reduction and thermoprogrammed desorption studies of metallic andoxidic catalysts
Takesi Nagata (Kyoto University)
Recent development of the analytic gradient in the fragment molecular orbital method
Yuka Nakamura (Kyushu University)
A perturbation theory for friction of a large particle immersed in a binary solvent
Zhendong Li (Peking University)
Spin-adapted open-shell TDDFT3PP-17

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Shusuke Yamanaka (Osaka University)
Assessment of density functional theory for calculations of magnetic interactions ofmanganese complexes
Hui-Lung Chen (Chinese Culture University)
Computational investigation on adsorption and dissociation of NH 3 molecule on Fe(111)
Ayako Nakata (National Institute for Materials Science)Spin-orbit TDDFT calculations with long-range correction
Yu-ichiro Matsushita (The University of Tokyo)
Comprehensive study of hybrid functionals applied to structural and electronic properties ofsemiconductors and insulators
Hyunjun Ji (KAIST)
Analytic derivatives of quartic-scaling doubly hybrid XYGJ-OS functional: Theory andYasuhiro Ikabata (Waseda University)
Implementation and numerical assessment of local response dispersion method
Hossein Tavakol (University of Zabol)
Crossing between potential energy surfaces in 2-(pyridin-2-yl) furan-3-ol
Atsushi Horikoshi (Tokyo City University)
On the external source method for Kubo-transformed quantum correlation functions
Ikuo Fukuda (RIKEN)
Zero-dipole summation method for precisely estimating electrostatic interaction in molecular
dynamics
Yusuke Ootani (RIKEN Advanced Institute for Computational Science)
Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules
Tomoko Akama (Waseda University)
Short-time Fourier transform analysis of electron dynamics described by real-time TDHF
Masato Sumita (National Institute for Materials Science)
Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted
cyclobutadiene and tetrahedrane
Potjaman Poolmee (Kasetsart University)
Photophysical properties and vibrational structure of ladder-type penta p-phenylene andcarbazole derivatives based on SAC-CI calculations
Shabbir Muhammad (Osaka University)
Probing the multiradical character and nonlinear optical properties of linear and cyclicpolyacenes: a wrapping effect in open-shell polyacenes
Elizaveta Suturina (Institute of Chemical Kinetics and Combustion SB RAS)
Reactivity of thiophenolate toward chalcogenadiazoles
Yoshio Nishimoto (Nagoya University)
Molecular and electronic structures of the super reduced state of a polyoxometalate (POM),[Mo12O40P]x (x = -3, -27)
Marcus Lundberg (Uppsala University)
Electronic structure of transition metal systems from X-ray spectroscopy
Taku Onishi (Mie Univeristy)
A theoretical study on proton conduction in nitrogen-doped SrTiO3 perovskite
Hirobumi Mineo (National Taiwan University)
Application of the density matrix theory to the control of electronic ring current coupled tomolecular vibrations in chiral molecule3PP-36
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Mojmir Kyvala (Academy of Sciences of the Czech Republic)
Inverse heavy-atom effect in conjugated carbenes, silylenes, aldehydes and ketones
Hiroki Otaki (Kyoto University)
Analysis of the effect of intermolecular interactions on dielectric properties in hydrogenbonded material 5-bromo-9-hydroxyphenalenone
Shigeyoshi Yamamoto (Chukyo University)
Electronic states of GdF assigned in jj-coupling scheme
Michiko Atsumi (Uppsala University)
NMR shieldings of an excimer
Kenji Sugisaki (Graduate School of Science, Osaka City University)
Zero-field splitting tensors of nitroxide-based biradicals: A theoretical study
Miho Otsuka (Ochanomizu University)
Density functional theory calculations of iodine cluster anions: structures, chemical bonding
nature, and vibrational spectra
Takeshi Iwasa (JST-ERATO)
A computational method for infrared reflection absorption spectroscopy
Kota Daigoku (Kitasato University)
Photoinduced charge-transfer and normal-cleavage reaction of Mg +-benzene complex
Michinori Sumimoto (Yamaguchi University)
Theoretical study on the molecular structures of X-, α- and β-types of lithium phthalocyanine
Soichi Shirai (Toyota Central R&D Laboratories, Inc.)
Ab initio studies of aromatic excimers using multiconfiguration quasi-degenerate perturbation
theoryToshihiko Abe (The University of Tokyo)
Applying residual minimization method to GIAO-CPHF equation convergence for calculation of
nuclear magnetic shielding tensors
Hongyan Xiao (Kyoto University)
A theoretical study on the photodissociation of HNO3 involving S2, S1 and S0 states

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Shinya Tsukamoto (Kyoto University)
Theoretical study of luminescent vapochromic complexes including AuCu 2(NHC)2 core

3PP-49Gergely Juhasz (Kyushu University)
Intersystem crossing in spin-crossover complexes
Koji Ohta (National Institute of Advanced Industrial Science and Technology (AIST))
Theoretical study on two-photon absorption properties of two-dimensionally extended πconjugated systems
Hitomi Suto (Ochanomizu University)
Structures and binding properties of noble gas compounds: NgBeO and NgBeOBH3 (Ng = He,
Ne, Ar)Masayuki Nakagaki (Kyoto University)
Theoretical study of inverted sandwich type dinuclear complexes of ethylene and dinitrogenmolecules

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Yoshihito Shiota (Kyushu University)
Theoretical study of the mechanism of valence tautomerism in cobalt complexes
Yuko Wasada-Tsutsui (Nagoya Institute of Technology)
Density functional study of NO binding to Co-center in N2S2 coordination environment
Nobuaki Tanaka (Shinshu University)
DFT study of the properties and formation mechanism of 2-hydroxyterephthalate dianion
Cristopher Camacho (Nagoya University)
Theoretical interpretation of the photophysical properties of [n]cycloparaphenylenes
Terutaka Yoshizawa (Kyoto University)
NMR calculations of transition metal complexes containing M≡P triple bondTakashi Kawakami (Osaka University)
Calculation of magnetic constants D in zero-field splitting by ab initio methods
Yutaka Imamura (Waseda Univeristy)
Multiple core ionizations and their relaxation process induced by X-ray free-electron laser
Nozomi Takagi (Kyoto University)
Characteristic fluxional behavior and bonding nature of hydrogen-bridged bis(silylene)
Yasushi Honda (Quantum Chemistry Research Institute (QCRI))
SAC-CI study on excitation spectra of doublet molecules
Azusa Muraoka (Meiji University)
The internal configuration inversion of ortho-phenylene derivative
Nadtanet Nunthaboot (Mahasarakham University)
Simultaneous analyses of photoinduced electron transfer in the wild- and mutant-types of the
FMN binding protein from desulfovibrio vulgaris, Miyazaki F.
Takahide Matsuoka (Keio University)
Theoretical study on angular momentum polarization of photofragment of ICl
Alexander V. Glushkov (Odessa University)
Quantum modeling the cooperative laser electron-gamma-nuclear effects in spectra ofmolecular systems
Alexander V. Glushkov (Odessa University)
Raman scattering of the light on metastable levels of diatomics with an account for nuclear
motion contribution
Jingyi Yan (University of British Columbia)
Electric field can induce heterogeneous ice nucleation
Alain Allouche (CNRS & Université de Provence)First principles investigations on lithium – graphite interactions
Thanyada Rungrotmongkol (Chulalongkorn University)
Computational studies of viral influenza A neuraminidase subtype N1
Peter A. Limacher (ETH Zurich)Linearly conjugated chains exposed to an electric field: A closer look on the polarizabilities
obtained with several quantum chemical methods
Nikita I. Vakula (M.V. Lomonosov Moscow State University)
Molecular modeling of silver adsorption on α-quartz surface

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3PP-79Toru Saito (Osaka University)
Theoretical study of [2+2] cycloaddition of cyclopentyne and ehtylene: Multireference andbroken-symmetry approach
Jagadeesh Suriyaprakash (Osaka University)
Structural study of alpha-tetragonal boron by computational method
Mikiya Fujii (The University of Tokyo)
Packing effects in organic donor-acceptor molecular heterojunctions
Yuh Hijikata (Kyoto University)
Theoretical study of interaction between gas molecule and paddle-wheel unit of MOF
Akira Imamura (Hiroshima Kokusai Gakuin University)
Electronic structures and molecular structures of polyynes
Kyohei Yoneda (Osaka University)
Structural dependence of the open-shell characters and second hyperpolarizabilities in onedimensional systems composed of trigonal graphene nanoflake units
Go Tei (Osaka Prefecture University)
An efficient light-harvesting system to excite optically-forbidden states of molecularNanami Seki (Hokkaido University)
Theoretical study on electronic structures of μ-oxo-bridged manganese complex

Sunday, September 4 (18:30 - 20:30)
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Rahul Maitra (Indian Association for the Cultivation of Science)
Development and implementation of a manifestly spin-free state-specific multi-reference
coupled cluster (SS-MRCC) theory using a multi-exponential type of cluster expansion
Debalina Sinha (Indian Association for the Cultivation of Science)
Formulation and implementation of a state-specific multi-reference coupled-cluster (SSMRCC) theory using an internally contracted reference function.
Boris N. Plakhutin (Russian Academy of Sciences)
Active CI space for ionized systems as defined by Koopmans' theorem
Fan Wang (Sichuan University)
Open-shell coupled-cluster theory with spin-orbit coupling
Wei Li (Nanjing University)
Multilevel extension of the cluster-in-molecule method for the chemical reactions of large
molecules
Henryk A. Witek (National Chiao Tung University)
Multireference perturbation theory can predict a false ground stateMoto Tarumi (Waseda University)
Antisymmetric product of strongly orthogonal geminals (APSG): Its acceleration and extension
to open-shell systems
Masayuki Ochi (The University of Tokyo)
Efficient algorithm of the transcorrelated method for periodic systems - feasible wavefunctionbased approach for solids Hideaki
dea Ishikawa
s a a (Home)( o e)
Numerical analysis for eigenvalue problems in quantum mechanics and atomic structure
calculations
Robert Izsak (Bonn University)
An overlap fitted RIJCOSX theory
Hirofumi Sato (Kyoto University)
Development and applications of theoretical methods for solvated molecular system
Mitsuo Shoji (University of Tsukuba)
A new procedure for the calculation of electron transfer coupling matrix element
Ye Cao (National University of Singapore)
Charge transfer complexes of dihalogen molecules: From weak intermolecular interaction to
dative bonds
Kanjarat Sukrat (Chulalongkorn University)
Cracking reaction of C2-C4 alkanes sorbed in ZSM-5
Tomoo Miyahara (Quantum Chemistry Research Institutte)
Giant SAC-CI: Application to proteins
Joonho Park (Korea Advanced Institute of Science and Technology)
Screening of metals for CO2 capture in MOF with open-metal site through the first-principle
Yasutaka Kitagawa (Osaka University)
Combination of spin-restricted and spin-projected calculations for a geometry optimization oflarge biradical systems

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Tatsuji Sano (The University of Electro-Communications)Norm-conserving stochastic Hartree-Fock calculation on electronic states in molecules
Milind M. Deshmukh (Kyoto University)
Dispersion energy of van der Waals complex: Approximate evaluation with pair-wisecorrelation effectHiroaki Umeda (National Institute of Natural Sciences)
OpenMP/MPI hybrid parallelization of GAMESS
Fengyi Liu (Kyoto University)
Theoretical study on the working mechanism of stilbene light-driven molecular rotary motor
Michio Katouda (Institute for Molecular Science)
Massively parallel second-order Møller–Plesset perturbation calculations based on divideand-conquer method
Takuma Yamamoto (Keio University)
Calculation of rate constant for excitation energy transfer by Fermi's golden ruleTakeshi Yoshikawa (Waseda University)
Divide-and-conquer symmetry-adapted cluster method
Lukman Hakim (Okayama University)
Fast diffusion of water confined between plane surfaces coated with water monolayer
Lukman Hakim (Okayama University)
On the thermodynamic stability of hydrogen hydrates of ice Ic and ice II structures: A
theoretical and simulation study
Marzio Rosi (University of Perugia)
Theoretical study of reactions relevant for atmospheric models of Titan: Excited nitrogenatoms with methane, ethene and ethane
Masato Senami (Kyoto University)
Description of time evolution and dielectric response based on rigged QEDOscar Olvera-Neria (Universidad Autonoma Metropolitana Azcapotzalco)
A comparative ab initio multireference Møller-Plesset perturbation study for N2O binding andactivation by atomic excited states of Au, Pd, Pt and Rh
Yoshiumi Kawamura (Toyota Motor Corporation)
First principle calculation for hydriding reaction of metal boride
Akinobu Shiga (Tokyo-Institute of Technology)
Paired interacting orbitals (PIO) analysis of phenoxyimine-based olefin polymerization
Takehiro Yoshikawa (Saitama University)
Quantum tautomerization in porphycene and its istopomers: Path-integral molecular
dynamics simulations
Masaki Okoshi (Waseda University)
Acceleration of CASSCF-MD simulation and its application to intramolecular charge transfer
Hiroyuki Teramae (Josai University)
Theoretical study on the reaction mechanism of formation of 3,5-diacetyl-1,4-dihydrolutidine
Noriko Tsuchida (Ochanomizu University)
DFT study of methyl/halogen exchange reaction on Pt complexes with phosphine ligand

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Takayuki Fujiwara (Rikkyo University)
FMO-MD simulations for hydrated trivalent lanthanide ions using 4f-in-core model core
Tomokazu Tanaka (Saitama University)
Quantum dynamics study of the MuFF reaction system
Shuichi Sugawara (Saitama University)
Quantum proton transfer in hydrated sulfuric acid clusters
Guixiang Zeng (Fukui Institute for Fundamental Chemistry, Kyoto University)
Noble features in oxidative addition of B−Br σ−bond of bromoborane to M(PMe3)2 (M= Pt orPd): Theoretical study
Daisuke Yokogawa (Institute for Protein Research, Osaka University)
Theoretical study on aquation reaction of cis-platin complex using RISM-SCF-SEDD
Xue-fang Yu (Hokkaido University)
Theoretical study of the mechanism of the excited-state double proton transfer in 7-azaindoledimer
Shinji Aono (Fukui Institute for Fundamental Chemistry, Kyoto University)
Solvation effect on hydrolysis of cis- and trans-platins
Ken Sakata (Hoshi University)
Ruthenium-catalyzed [3+2] cycloaddition via ruthenium-allenylidene intermediate: A DFT
Masahiro Kunimoto (Waseda University)
Theoretical study on catalytic activity of metal surfaces on P-H bond cleavage ofYasumitsu Suzuki (The University of Tokyo)
Towards the development of the TD effective nuclear potential for time-dependent
multicomponent density functional theory
Junko Takahashi (University of Leiden)
Molecular dynamics study of the photodesorption process of the CO molecule from thesurface of interstellar ice
Yu Harabuchi (Hokkaido University)
Theoretical study of bifurcating reactions accompanying the totally-symmetric valley-ridge
inflection point
Jakob Petersen (Technical University of Denmark)Photodissociation, geminate recombination, and vibrational relaxation of iodine in carbon
tetrachloride: A molecular dynamics simulation
Karan Bobuatong (Institute for Molecular Science)
Theoretical study on dehydrogenation reaction of methanol on anionic Au cluster
Pornpan Pungpo (Ubon Ratchathani University)
Molecular dynamics simulations of azanaphthoquinone annelated pyrrole derivatives as anticancer agent in DNA duplex
Auradee Punkvang (Ubon Ratchathani University)
Molecular modeling on anti-tuberculosis agent to investigate the structural basis for
improving potency against M. tuberculosis strain
My Hoa Nguyen (Vietnam National University, Hanoi (VNU))
Study on the mechanism for the reaction of PBP2a with beta-taclam inhibitors by ONIOM

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ryo watanabe (Ibaraki University)
Molecular dynamics study on complex between prostacyclin synthetase and prostaglandin H 2

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Kyohei Hanaoka (University of Tsukuba)
Computational analysis for DNA religating reaction by E.coli topoisomerase IA
Yu Takano (Osaka University)
Density functional study of electronic structures of a characteristic [4Fe-4S] cluster,[Fe4S4(SCH3)3(CH3COO)], in dark-operative protochlorophyllide oxidoreductase

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4PP-70Zhi-Qiang You (Academia Sinica)
Ab inito study on triplet excitation energy transfer in photosynthetic light harvesting
Yasuhiro Shigemitsu (Industrial Technology Center of Nagasaki)
Quantum chemical study on molecular-level affinity of DJ-1 binding compounds
Takao Otsuka (RIKEN)
Theoretical study on hydrated DNA systems by linear-scaling DFT code CONQUEST
Masaaki Saitow (Rikkyo University)
Electronic excited state of a series of porphyrin molecules: Development of an effective
renormalization scheme
Yuka Koyama (Ochanomizu University)
Interaction analysis of HIV-1 antibody 2G12 and glycans using FMO calculations
Tomoyuki Iwase (University of Tsukuba)
Fragment-DFT calculation on the interaction energy between HIV-1 protease and its inhibitor
Lina Ding (Kyoto University)
Theoretical study on the photo-decarboxylation mechanism of Green fluorescent protein
Takefumi Yamashita (University of Tokyo)
Effectsof p
phospholipid
excessprotonbehavior:
computational
ects oosp o p d bilayers
b aye s ono thet e hydrated
yd ated ecess poto bea o A coputat o a
Osamu Miyashita (University of Arizona)
Effect of crystal packing on protein conformation and dynamics
Kaori Ueno-Noto (Kitasato University)
A theoretical analysis on the interaction between Siglec-7 and its ligand by molecular
dynamics and ab initio FMO method
Tatsuya Joutsuka (Kyoto University)
Electron transfer from cytochrome f to plastocyanin
Toru Matsui (Osaka University)
Structural properties and imino proton acidity of silver containing 5-substituted uracils
Hirotaka Nishioka (Kyoto University)
Electronic coupling calculation and pathway analysis of electron transfer reaction by using ab
initio fragment-based method
Patchreenart Saparpakorn (Waseda University)
Application of DC-MP2 method to investigate the interaction energy of MK4965 in HIV-1 RTbinding pockets
Hiroaki Saito (Kanazawa University)
Binding free energy of oxidized azurin–reduced cytochrome c551 complex

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4PP-85Masanori Yamanaka (Nihon University)
Towards making periodic table of motifs in irreducible decomposition of protein folding
Ryo Akiyama (Kyushu University)
Effect of multivalent ion on attractive interaction between like-charged macromolecules
immersed in an electrolyte solution
Kaori Fukuzawa (Mizuho Information & Research Institute Inc.)
Fragment molecular orbital study for interaction between influenza virus neuraminidase andantiviral drug
Jun Ohnuki (Waseda University)
Energetical validation of the cleft open-close and the lever-arm swing of molecular motor
Yuta Tsuji (Kyushu University)
Orbital views of molecular conductance perturbed by anchor units
Hiroyuki Tamura (Tohoku University)
Quantum dynamics for organic solar cells
Joonghan Kim (Fukui Institute for Fundamental Chemistry, Kyoto University)
Determination of local chirality of irregular single-walled carbon nanotube based on individual
hexagons
Haibei Li (Kyoto University)
Fullerene formation from hydrocarbon combustions: Quantum chemical molecular dynamics
Tatsuhiko Ohto (The University of Tokyo)
First-principles study of STM-induced melamine/Cu(001) switch: Energy barrier change withbias and various tip positions
Eugene S. Kryachko (Bogolyubov Institute for Theoretical Physics)
Functional features of voids of nanosized golden fullerenes
Shotaro Watanabe (University of Tsukuba)
Theoretical investigation of charge-transport properties in organic single crystals fromconstrained density functional theory
Min Gao (Hokkaido University)
Catalytic activity of gold clusters on the "inert" h-BN surface
Ying Wang (Nagoya University)
QM/MD simulations of graphene hydrogenation
Noriyuki Mizoguchi (Meiji Pharmaceutical University)
Finite length armchair carbon nanotubes: HOMO-LUMO gap oscillation and conjugated circuit
Alexander V. Glushkov (Odessa University)
Relativistic quantum chemistry of heavy elements, hadronic atoms and heavy ions collisions