Program
Oct. 26 (Wed)13:00-13:10

Opening

13:10-13:45

PL1

13:45-14:00

Break

14:00-14:25

1-1

14:25-14:50

1-2

14:50-15:15

1-3

15:15-15:40

1-4

15:40-16:00

Break

16:00-16:25

1-5

16:25-16:50

1-6

16:50-17:15

1-7

17:15-17:40

1-8

17:40-17:50

Break

17:50-18:25
18:30-19:00
19:00-20:30

Chair
Feliu Maseras(Tarragona)

Kazuo Akagi (Director), Shigeyoshi Sakaki
Shigeyoshi Sakaki (Kyoto)
Single electron transfer processes inhomogeneous catalysis

Chair
Romuald Poteau

Mitsutaka Okumura (Osaka)
Ruthenium nanoclusters in equilibrium with(Toulouse)
Hiromi Nakai(Tokyo)syngas: a DFT study
Divide-and-conquer
density-functionaltight-binding
molecular-dynamics(DC-DFTB-MD) simulations for nano-scalechemical reaction systems
Single Site Chemistry: Converging strategies
in catalysis
Low-Mode Conformational Search Methodwith Semi-empirical Quantum MechanicalCalculations: Application to Enantioselective
Organocatalysis

Nuria Lopez(Tarragona)
Takashi Kamachi(Fukuoka)

Chair
Yuki Kurashige(Kobe)
Agusti Lledos(Barcelona)
Shusuke Yamanaka(Osaka)
Lionel Perrin(Lyon)

Chair
PL2Odile Eisenstein(Montpellier)
Poster Short talk
Poster Session

Miho Hatanaka (Osaka)
Strong-correlation in catalytic center ofbiological and artificial systems
Organometallic enzyme hybrid catalysts:
computational challenges
Development of a new computational method
to design of catalytic fields
Computational inputs for industrial
applications in polymerization catalysis
Shigeru Nagase (Kyoto)
Understanding NMR chemical shifts: an old
problem and new results(3 min/one person)

Oct. 27 (Thu)

9:30-9:55

2-1

9:55-10:20

2-2

10:20-10:45

2-3

10:45-11:00

Break

11:05-11:30

2-4

11:30-11:55

2-5

11:55-12:20

2-6

12:20-13:50

Lunch

13:50-14:15

2-7

14:15-14:40

2-8

14:40-15:05

2-9

15:05-15:30

2-10

15:30-15:45

BreakChair
Mikiya Fujii(Tokyo)Alessandro Genoni(Nancy)
Tetsuya Taketsugu(Sapporo)

Masataka Nagaoka (Nagoya)
Computational description of charge
dissociation in organic photovoltaics
Recent Advances in the Determination of“Experimental” Wave Functions
On-the-fly dynamics study on thephotoisomerization mechanism of stilbene andits derivative

Chair
Nicolas Ferre(Marseille)

Masataka Nagaoka (Nagoya)
Modulation of Anabanena Sensory Rhodopsin
photophysical properties with pH: insightsfrom QM/MM and MD calculations
Shigehiko Hayashi Crucial role of protein flexibility in enzymatic(Kyoto)catalysis
Vicent Moliner
Computer assisted design of new biocatalyst(Castelló de laPlana)

Chair
Gonzalo
Jimenez-Oses (LaRioja)
SonsolesMartin-Santamaria(Madrid)
Shoji Takada

Kazunari Yoshizawa (Fukuoka)
Tuning the Structure and Dynamics of Flexible
Regions in Engineered Enzymes(Kyoto)Laura Masgrau(Barcelona)biomolecular complexes
Computational modeling of enzyme-catalyzed
reactions

Innate immunity Toll-like receptors.
Computational approaches to their molecular
recognition events
Multiscale computational modeling for giant15:50-16:15

2-11

16:15-16:40

2-12

16:40-17:05

2-13

17:05-17:20

Chair
Carine Michel(Lyon)
Akira Nakayama(Sapporo)
Eric Clot(Montpellier)Kazunari Yoshizawa (Fukuoka)
When modeling bridges electrocatalysis andheterogeneous catalysis: the case of the formic
acid decomposition (Temporary)
Catalytic reactions at the liquid/metal-oxideinterface: role of the acid-base sites
DFT Studies of copper-catalyzed formation ofamide from alcohol and amineBreak
Chair
Hiroshi Nakatsuji

Koichi Yamashita (Tokyo)
Chemistry of the excited states studied by

17:20-17:55

PL3

18:15-20:15(Kyoto)Banquet Fukui Center

the SAC-CI theoretical methodology

Oct. 28 (Fri)9:30-9:55

3-1

9:55-10:20

3-2

10:20-10:45

3-3

10:45-11:00

Break

11:00-11:25

3-4

11:25-11:50

3-5

11:50-12:15

3-6

12:15-13:45

Chair
Ryoichi Fukuda(Kyoto)Marcel Swart(Girona)
Minori Abe(Tokyo)

Jyun-ya Hasegawa (Sapporo)
Modeling molecular systems at extreme pressure:confined electronic excited states, photochemistry,and circular dichroism
Spinning around in transition-metal chemistry
Search of electric dipole moment of an electron asa probe of CP violation: Role of theoreticalchemistry

Chair

Jyun-ya Hasegawa (Sapporo)

Shinji Tsuneyuki(Tokyo)Julia
Contreras-Garcia(Paris)Kazuo Takatsuka(Kyoto)First-principles calculation and modeling ofthermal transport in heavily anharmonic crystals
Quantum
topology:
Understanding
newchemistries with old concepts

Lunch
Chair
Masayoshi
Nakano (Osaka)
Fernando Cossio(Vizkaya)
ManuelRuiz-Lopez(Nancy)
Hirofumi Sato(Kyoto)

Quantum
Chemistry
beyondBorn-Oppenheimer Approximation

theMasahiro Ehara (Okazaki)
Quantum Design for Optoelectric Functional
Molecular Systems
Emergent properties in nonbonding and bonding
interactions
Solvation effects at the air-water interface on thenear-UV photolysis of tropospheric oxidants

13:45-14:10

3-7

14:10-14:35

3-9

14:35-15:00

3-10

15:00-15:25

3-11

15:25-15:35

Closing Odile Eisenstein (Montpellier)Chemical processes in condensed phase: Quantum
chemistry and statistical mechanics