 Time Schedule
| Time |
21 (Mon) |
22 (Tue) |
23 (Wed) |
24 (Thu) |
25 (Fri) |
7:00-9:00
|
|
Breakfast(Buffet)
& Hot Spring
(Recommended) |
Breakfast(Buffet)
& Hot Spring
(Recommended) |
Breakfast(Buffet)
& Hot Spring
(Recommended) |
Breakfast(Buffet)
& Hot Spring (Recommended) |
9:00-9:20
|
2PL01
Plenary
C. R. Catlow |
3PL01
Plenary
K. E. Hermann |
4PL01
Plenary
M. Witko |
5T01
E. A. Pidko |
9:20-9:40
|
5T02
H. Hirao |
9:40-10:00
|
2PL02
Plenary
D. R. Salahub |
3PL02
Plenary
E. Broclawik |
4PL02
Plenary
A. Nakano |
5T03
A. Behn |
10:00-10:20
|
5T04
H. Ushiyama |
10:20-10:50
|
Coffee Break |
Coffee Break |
Coffee Break |
Coffee Break |
10:50-11:10
|
2IT03
Invited
A. Stirling |
3IT03
Invited V. Van Speybroeck |
4IT03
Invited
G. Vayssilov |
5T05
H. Mizuseki |
11:10-11:30
|
2IT04
Invited
T. Taketsugu |
3IT04
Invited
C. Di Valentin |
4IT04
Invited
J.-C. Jiang |
5T06
J.-F. Paul |
11:30-11:50
|
2T05
E. J. Meijer |
3T05
S. Sklenak |
4T05
I. V. Yudanov |
5T07
M. Gruber |
11:50-12:10
|
2T06
T. Ikeshoji |
3T06
I. Czekaj |
4T06
H. Kobayashi |
5T08
R. Long |
12:10-13:50
|
12:10
Group Photo
|
Lunch (Buffet) |
Lunch (Buffet) |
Lunch (Buffet) |
12:30 Lunch
(Buffet)
|
13:50-14:10
|
Registrarion
(Hot Spring is available) |
2PL07
Plenary
J. Sauer |
Excursion and Matsushima Bay Sunset Dinner Cruise |
4PL07
Plenary
K. Yoshizawa |
Departure |
14:10-14:30
|
14:30-14:50
|
2PL08
Plenary
G. E. Scuseria
|
4IT08
Invited
R. Vetrivel |
|
14:50-15:10
|
4IT09
Invited
C. H. Choi |
15:10-15:30
|
2IT09
Invited
M. Tachikawa |
4IT10
Invited
A. Chatterjee |
15:30-16:00
|
Coffee Break |
Coffee Break |
16:00-16:20
|
2PL10
Plenary
F. Illas |
4T11
S. Hyodo |
16:20-16:40
|
4T12
M. Sierka |
16:40-17:00
|
2T11
H. Häkkinen |
4T13
R. Gryboś |
17:00-17:20
|
Opening |
2T12
J. Li |
4T14
P. Sautet |
17:20-17:40
|
1PL01
Plenary
A. Miyamoto |
2T13
J. F. Sanz |
4T15
M. Okumura |
17:40-18:00
|
Hot Spring
(Recommended) |
Hot Spring
(Recommended) |
18:00-18:20
|
1PL02
Plenary
R. A. van Santen |
18:20-18:40
|
18:40-19:00
|
Break |
19:00-20:30
|
Welcome
Party |
Dinner (Buffet) |
|
Banquet |
| Break |
20:30-21:00
|
Poster I |
Poster II |
21:00-22:00
|
Hot Spring
(Recommended) |
Hot Spring
(Recommended) |
| 22:00- |
Hot Spring
(Recommended) |
Hot Spring
(Recommended) |
Program
| June 21 ( Mon ) |
| 17:00-17:20 |
Opening |
| 17:20-18:00 |
1PL01 - Plenary Lecture
Akira Miyamoto, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo ( Tohoku University, Japan )
" Computational Chemistry as Practical Solution to Industrial Problems:
Present States and Future Prospects " |
| 18:00-18:40 |
1PL02 - Plenary Lecture
Rutger A. van Santen ( Eindhoven University of Technology, The Netherlands
)
" Molecular basis of heterogeneous catalyst selectivity " |
| 18:40-19:00 |
Break |
| 19:00-21:00 |
Welcome Party |
| 21:00- |
Hot Spring (Recommended) |
| June 22 ( Tue ) |
| 7:00-9:00 |
Breakfast (Buffet) & Hot Spring (Recommended) |
| 9:00-9:40 |
2PL01 - Plenary Lecture
C. Richard Catlow ( University College London, UK )
" Computer Modelling of Active Sites and Reaction Mechanisms in Inorganic
Catalytic Systems " |
| 9:40-10:20 |
2PL02 - Plenary Lecture
Dennis R. Salahub ( University of Calgary, Canada )
" Towards Multi-scale Modeling of (Bio) Catalysis " |
| 10:20-10:50 |
Coffee Break |
| 10:50-11:10 |
2IT03 - Invited Talk
András Stirling, Aleix Comas-Vives, Agustí Lledós, Gregori Ujaque ( Chemical
Research Center, HAS, Hungary ; Universitat Autònoma de Barcelona,
Spain )
" The Wacker process: new insights from ab initio MD simulations " |
| 11:10-11:30 |
2IT04 - Invited Talk
Tetsuya Taketsugu ( Hokkaido University, Japan )
" Ab initio excited-state dynamics studies " |
| 11:30-11:50 |
2T05
E.J. Meijer, A. Pavlova, J.-W. Handgraaf ( University of Amsterdam, The Netherlands
)
" Modeling Solvent Effects in Catalysis " |
| 11:50-12:10 |
2T06
Tamio Ikeshoji, Minoru Otani, Ikutaro Hamada, Osamu Sugino, Yoshitaka Morikawa, Yasuharu
Okamoto ( National Institute of Advanced Industrial Science and Technology,
Japan ; Tohoku University, Japan ; University of Tokyo, Japan ; Osaka University,
Japan ; NEC, Japan )
" First Step of Water Electrolysis on Biased Platinum -First Principles
Simulation- " |
12:10-12:30
|
Group Photo |
| 12:30-13:50 |
Lunch (Buffet) |
| 13:50-14:30 |
2PL07 - Plenary Lecture
Joachim Sauer ( Humboldt University, Berlin, Germany )
" Chemical accuracy for the adsorption and reaction of organic molecules
on oxide
surfaces? " |
| 14:30-15:10 |
2PL08 - Plenary Lecture
Gustavo E. Scuseria ( Rice University, USA )
" Screened hybrid methods for solid-state physics and chemistry " |
| 15:10-15:30 |
2IT09 - Invited Talk
Masanori Tachikawa ( Yokohama-City University, Japan )
" Path integral simulation for hydrogen bonded systems: Protonic quantum
nature and H/D isotope effect " |
| 15:30-16:00 |
Coffee Break |
| 16:00-16:40 |
2PL10 - Plenary Lecture
Francesc Illas ( University of Barcelona, Spain )
" Catalytic properties of Au nanoparticles supported on TiC(001) " |
| 16:40-17:00 |
2T11
Hannu Häkkinen ( University of Jyväskylä, Finland )
" Quantum Size Effects in Ambient CO Oxidation Catalyzed by Ligand-protected
Gold Clusters " |
| 17:00-17:20 |
2T12
Xiao-Feng Yang, Yi-Lei Wang, Ya-Fan Zhao, Ai-Qin Wang, Tao Zhang, Jun Li ( Tsinghua University, China ; Dalian Institute of Chemical Physics, CAS,
China )
" Computational Modeling on Chemisorption-Induced Structural Changes
of Gold Nanoclusters " |
| 17:20-17:40 |
2T13
Javier Fdez. Sanz, Jesús Graciani, José J. Ramos, José A. Rodríguez ( Universidad de Sevilla,
Spain ; Brookhaven National Laboratory, USA )
" High Water-Gas Shift Activity of Cu, Au and Pt Dispersed on CeOx/TiO2(110): the Nature of the Mixed-Metal Oxide at the Nanometer Level " |
| 17:40-19:00 |
Hot Spring (Recommended) |
| 19:00-20:30 |
Dinner (Buffet) |
| 20:30-22:00 |
Poster I |
| 22:00- |
Hot Spring (Recommended) |
| June 23 ( Wed ) |
| 7:00-9:00 |
Breakfast (Buffet) & Hot Spring (Recommended) |
| 9:00-9:40 |
3PL01 - Plenary Lecture
Klaus E. Hermann ( Fritz-Haber-Institute, Germany )
" Reaction and Excitation at Vanadium Oxide Surfaces: DFT studies
for single crystals and supported particles " |
| 9:40-10:20 |
3PL02 - Plenary Lecture
Ewa Broclawik, P. Rejmak, M. Mitoraj, J. Załucka, P. Kozyra, J. Datka ( Institute
of Catalysis and Surface Chemistry, PAS, Poland ; Jagiellonian University,
Poland)
" From electron density flow towards activation: metal sites in zeolites
from combined extended transition state (ETS) and Natural Orbitals for
Chemical Valence (NOCV) perspective " |
| 10:20-10:50 |
Coffee Break |
| 10:50-11:10 |
3IT03 - Invited Talk
Veronique Van Speybroeck ( Ghent University, Belgium )
"First principle kinetics studies of zeolite catalyzed reactions " |
| 11:10-11:30 |
3IT04 - Invited Talk
Cristiana Di Valentin ( Università di Milano-Bicocca, Italy )
" ENGINEERING SEMICONDUCTORS BAND GAP FOR VIS-LIGHT ACTIVATION " |
| 11:30-11:50 |
3T05
Stepan Sklenak, Jiri Dedecek ( J. Heyrovsky Institute of Physical Chemistry, ASCR, Czech
Republic )
" Aluminum Siting in Frameworks of Silicon Rich Zeolites. A Combined
High Resolution 27Al 3Q MAS NMR and DFT study " |
| 11:50-12:10 |
3T06
Izabela Czekaj, J. Wambach, O. Kröcher ( Paul Scherrer Institute, Switzerland )
" DFT modeling of catalysts used in energy supply and environment
protection systems " |
| 12:10-13:50 |
Lunch (Buffet) |
| 13:50-20:00 |
Excursion and Matsushima Bay Sunset Dinner Cruise |
| 20:00-20:30 |
Break |
| 20:30-22:00 |
Poster II |
| 22:00- |
Hot Spring (Recommended) |
| June 24 ( Thu ) |
| 7:00-9:00 |
Breakfast (Buffet) & Hot Spring (Recommended) |
| 9:00-9:40 |
4PL01 - Plenary Lecture
Malgorzata Witko, Renata Tokarz-Sobieraj, Robert Gryboś ( Institute of Catalysis and
Surface Chemistry, PAS, Poland )
" VARIETY OF ACTIVE CENTERS AT SURFACES OF V-O and Mo-O OXIDES " |
| 9:40-10:20 |
4PL02 - Plenary Lecture
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta ( University of Southern California,
USA )
" Metascalable Molecular Dynamics Simulations for Materials and Energy
Applications " |
| 10:20-10:50 |
Coffee Break |
| 10:50-11:10 |
4IT03 - Invited Talk
Georgi N. Vayssilov ( University of Sofia, Bulgaria )
" Computational Modeling of the Structure and Properties of Supported
Sub-nanosized Transition Metal Clusters " |
| 11:10-11:30 |
4IT04 - Invited Talk
Jyh-Chiang Jiang ( National Taiwan University of Science and Technology,
Taiwan )
" Catalytic Activity of IrO2(110) surface: A DFT study " |
| 11:30-11:50 |
4T05
I. V. Yudanov, M. M. Krasilnikov, A. Genest, N. Rösch ( Boreskov Institute of Catalysis,
Russia ; Technische Universität München, Germany )
" Size effects in the catalytic activity of metal nanocrystallites:
A DFT study of CO and carbon adsorption on Pd particles " |
| 11:50-12:10 |
4T06
Hisayoshi Kobayashi, Tomoya Nakazono, Toshiko Miura, Nobuyuki Takeuchi, Tokio Yamabe ( Kyoto
Institute of Technology, Japan ; Nagasaki Institute of Applied Science,
Japan )
" DFT Study of Oxygen Reduction Reaction on Carbon Alloy Electrodes
" |
| 12:10-13:50 |
Lunch (Buffet) |
| 13:50-14:30 |
4PL07 - Plenary Lecture
Kazunari Yoshizawa ( Kyushu University, Japan )
" Computational Mutation on the Structure and Reactivity of Enzymes
" |
| 14:30-14:50 |
4IT08 - Invited Talk
Rajappan Vetrivel, Aarthi Thyagarajan, Joe Powell ( Shell Technology India Private Limited,
India ; Shell Westhollow Technology Centre, USA )
" Current Status of Catalysts for CO2 Reduction "
|
| 14:50-15:10 |
4IT09 - Invited Talk
Cheol Ho Choi ( Kyungpook National University, Korea )
" Theoretical Surface Reaction Mechanisms on Semiconductor Surface
" |
| 15:10-15:30 |
4IT10 - Invited Talk
Abhijit Chatterjee ( Accelrys K. K., Japan )
"A highthroughput modeling study for battery electrode catalysis " |
| 15:30-16:00 |
Coffee Break |
| 16:00-16:20 |
4T11
Siaki Hyodo ( TOYOTA Central R&D Labs., Inc, Japan )
" Analyses of coarse graining for mesoscopic simulation " |
| 16:20-16:40 |
4T12
Marek Sierka ( Humboldt University, Berlin, Germany )
" Synergy Between Theory and Experiment in Structure Resolution of
Low-Dimensional Systems " |
| 16:40-17:00 |
4T13
Aneta Lewkowicz, Robert Gryboś, Renata Tokarz-Sobieraj, Dorota Rutkowska-Żbik, Małgorzata Witko ( Institute of Catalysis and Surface Chemistry, PAS, Poland )
" Electronic structure of model heteropolyacids and their salts. Periodic DFT study " |
| 17:00-17:20 |
4T14
Françoise Delbecq, David Loffreda, Philippe Sautet ( Ecole Normale Supérieure de Lyon, France )
" Heterogeneous Catalytic Hydrogenation: Is Double-bond/Surface Coordination
Necessary? " |
| 17:20-17:40 |
4T15
Mitsutaka Okumura, Y. Kitagawa, T. Kawakami ( Osaka University, Japan )
" Theoretical investigation of the hetero-junction effect in polymer
stabilized precious metal clusters " |
| 17:40-19:00 |
Hot Spring (Recommended) |
| 19:00-21:00 |
Banquet |
| 21:00- |
Hot Spring (Recommended) |
| June 25 ( Fri ) |
| 7:00-9:00 |
Breakfast (Buffet) & Hot Spring (Recommended) |
| 9:00-9:20 |
5T01
Evgeny A. Pidko, Volkan Degirmenci, Rutger A. van Santen, Emiel J.M. Hensen ( Eindhoven
University of Technology, The Netherlands )
" Glucose dehydration by transient CrII dimers " |
| 9:20-9:40 |
5T02
Hajime Hirao, Lawrence Que Jr., Keiji Morokuma ( Kyoto University, Japan ; University
of Minnesota, USA ; Emory University, USA )
" How is Fe(IV)=O Formed from H2O2 and a Nonheme Fe(II) Complex? A Density Functional Theory Study " |
| 9:40-10:00 |
5T03
Andrew Behn, Joseph Zakzeski, Martin Head-Gordon, Alexis T. Bell ( University of California,
USA )
" Effect of Ligand Composition on the Activity of Rh(III) and Pd(II)
for the Oxidative Carbonylation of Toluene to p-Toluic Acid " |
| 10:00-10:20 |
5T04
Hiroshi Ushiyama, Fumiya Nikaidou, Koichi Yamashita ( The University of Tokyo,
Japan )
" Theoretical Studies on Metal Oxide Nanosheet Solid Acids " |
| 10:20-10:50 |
Coffee Break |
| 10:50-11:10 |
5T05
Hiroshi Mizuseki, Toshiaki Oka, Yoshiyuki Kawazoe ( Tohoku University, Japan )
" First Principles Calculations on CO Oxidation Process on Pt and
Pt-M(111) Alloys (M=Ru, Sn) " |
| 11:10-11:30 |
5T06
Yaman Hamade, Sylvain Cristol, Elise Berrier, Jean-François Paul ( Lille Nord de France University, France )
" Nature of ReOx species on oxide support "
|
| 11:30-11:50 |
5T07
Mathis Gruber, Klaus Hermann ( Fritz-Haber-Institute, Germany )
" Selective Catalytic Reduction of NO with NH3 at Vanadium Oxide Surfaces: DFT studies for adsorption, reaction, and
diffusion " |
| 11:50-12:10 |
5T08
Run Long, Niall J. English ( University College Dublin, Ireland )
" Synergistic effects of metal-nonmetal codoping on visible light
activated photocatalyst of anatase titania: an ab initio calculation " |
| 12:10-13:50 |
Lunch (Buffet) |
| 13:50- |
Departure |
Poster Presentation
| June 22 ( Tue ) 20:30 - 22:00 |
| 2P01 |
Nurbosyn U. Zhanpeisov ( Tohoku University, Japan )
" Structure and Chemical Activity of Transition Metal and Metal Oxide
Catalysts: An Insight From Theoretical DFT Studies " |
| 2P02 |
Akinobu Shiga (LUMMOX Research Lab., Japan )
" "Paired Interacting Orbitals(PIO)" Study of β- or δ-Hydrogen Abstraction on Olefin Polymerization Catalysts, Cr, Mo, and Ni, supported on Silica " |
| 2P03 |
Shigeki Saito, Masahiko Katagiri, Vasileios Tserolas, Jun Nakamura, Yasushi Takeuchi,
Hidehiro Onodera ( National Institute for Materials Science, Japan )
" First Principles Study of the Hydrogen Storage Mechanism of RNi5 (R=La, Ce, Pr, Nd, and Sm) " |
| 2P04 |
Taiki Yoshida, Takashi Tokumasu ( Tohoku University, Japan )
" Proton Transfer including Grotthus Mechanism in Polyelectrolyte
Membrane by Molecular Dynamics Simulation " |
| 2P05 |
Maciej Szaleniec, Tomasz Borowski, Karola Schühle, Malgorzata Witko, Johann Heider ( Institute of Catalysis and Surface Chemistry, PAS, Poland ; Philipps-University of Marburg, Germany )
" Ab inito modeling of ethylbenzene dehydrogenase reaction mechanism " |
| 2P06 |
Sharankumar Shetty, Rutger A. van Santen ( Eindhoven University of Technology, The Netherlands
)
" CO Dissociation Revisited : The Initial Step in the Fischer-Tropsch
Synthesis " |
| 2P07 |
Izabela Czekaj, J. Wambach, A. Wokaun ( Paul Scherrer Institute, Switzerland )
" Theoretical and experimental studies of Nickel and Palladium particles
behaviour at the γ-Al2O3 support " |
| 2P08 |
Hiroshi Kobayashi, Donghyun Kim, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" Performance Evaluation of Mediator for Biofuel Cell by Computational
Chemistry " |
| 2P09 |
Hiromitsu Takaba, Hema Malani, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan )
" Ultra-Accelerated Quantum Molecular Dynamics Study on Mechanism
of Gold Catalyzed Hydroamination " |
| 2P10 |
Xiaolei Wang, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan
)
" Accelerated Tight-binding Calculation on Influence of Glycosidic
Linkage Type on Fragmentation Reaction of Oligosaccharide " |
| 2P11 |
Kouhei Sasaki, S. Ueda, R. Inoue, R. Belosludov, Y. Kawazoe, T. Ariyama ( Tohoku University,
Japan )
" Density Functional Study on Adsorption Process of CO2 on the Doped Alkaline Earth Oxides " |
| 2P12 |
Yang Liu, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan
)
" Electrical Conductivity Calculation of Ti-Doped LiFePO4 Based on Tight-Binding Quantum Calculation " |
| 2P13 |
Michele Rizzi, M. Peressi, A. Baldereschi ( Università di Trieste, Italy ; CNR-INFM
DEMOCRITOS National Simulation Center, Italy ; EPFL, Switzerland )
" CO2 on Ni(110): Adsorption and hydrogenation " |
| 2P14 |
Shiuan-Yau Wu, Jia-Jen Ho ( National Taiwan Normal University, Taiwan )
" Theoretical Study of NOx on Ni(111) Surface " |
| 2P15 |
Karolina Kwapien, M. Sierka, J. Döbler, J. Sauer ( Humboldt University, Berlin, Germany
)
" Methane Activation by (MgO)n+ and LiO(MgO)n-1 Gas Phase Clusters " |
| 2P16 |
Mohammad Kemal Agusta, Melanie David, Hideaki Kasai ( Osaka University, Japan )
" Hydrazine Adsorption on Nickel and Platinum Surfaces : Density Functional
Theory Investigation " |
| 2P17 |
Donghyun Kim, Hiroshi Kobayashi, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" Theoretical study on catalyst properties in the cathode of PEFC
" |
| 2P18 |
Takayoshi Ishimoto, Ryo Nagumo, Teppei Ogura, Michihisa Koyama ( Kyushu University, Japan
)
" Theoretical Study on Chemical Degradation Mechanism of Perfluorosulfonic Acid Polymer by the Attack of Hydroxyl Radical in PEM Fuel Cell " |
| 2P19 |
Rodion V. Belosludov, Hiroshi Mizuseki, Yoshiyuki Kawazoe ( Tohoku University, Japan )
" Theoretical Study on Separation Ability of Metal-Organic Framework
Materials " |
| 2P20 |
Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu
Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan )
" Development of the Molecular Dynamics Program with Automatic Potential
Modification Method to fit for Quantum Chemical Calculation " |
| 2P21 |
Akira Endou, Itaru Yamashita, Tasuku Onodera, Ryuji Miura, Hideyuki Tsuboi, Nozomu
Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" Development of Novel Analysis Tools for Quantum Chemical Molecular
Dynamics Code " |
| 2P22 |
D. Rutkowska-Zbik, R. Tokarz-Sobieraj, A. Lewkowicz, R. Gryboś, M. Witko ( Institute of
Catalysis and Surface Chemistry, PAS, Poland )
" DFT calculations on noble metal N-heterocyclic carbene complexes
for methane activation "
|
| 2P23 |
Shih-Feng Peng, Jia-Jen Ho ( National Taiwan Normal University, Taiwan )
" Theoretical study of possible removing cycle of H2S on W(111) surface " |
| 2P24 |
A. Pavlova, E.J. Meijer ( University of Amsterdam, The Netherlands )
" The Role of Water in Metal Catalyzed Transfer Hydrogenation of Ketones,
a Computational Study " |
| 2P25 |
Alberto Roldán, Josep M. Ricart, Francesc Illas ( Universitat de Barcelona, Spain ; Universitat Rovira i Virgili, Spain )
" Critical size for O2 dissociation by Au nanoparticles. Microkinetic simulations " |
| 2P26 |
Mari Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan
)
" A Computational Study on Structure Optimization of TiO2 Electrode for Dye-Sensitized
Solar Cells " |
| 2P27 |
Tomomi Shimazaki, Momoji Kubo ( Tohoku University, Japan )
" Development of Density Functional Theory (DFT) Simulation Method
for Condensed System and Molecular Dynamics " |
| 2P28 |
Kentaro Hayashi, Nobuki Ozawa, Tomomi Shimazaki, Momoji Kubo ( Tohoku University,
Japan )
" Quantum chemical molecular dynamics simulation on low friction mechanism of diamond-like carbon (DLC) films " |
| 2P29 |
Tasuku Onodera, Vanessa Chauveau, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Jean-Michel Martin, Akira Miyamoto
( Tohoku University, Japan )
" Experimental and Computational Chemistry Investigations on Boundary
Friction of C60 Deposited Film " |
| 2P30 |
Shandan Bai, Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" Theoretical Study of Superlow Friction Mechanism on Diamond like
Carbon Film " |
| 2P31 |
Willy Offermans, Julien Barruet, Yvonne Dienes, Giulia Erre, Christoph Gürtler, Walter
Leitner, Thomas E. Müller ( RWTH Aachen University, Germany )
" Quantum chemical investigations into the catalytic co-polymerization of CO2 and epoxides " |
| 2P32 |
E. M. Fernändez, M. B. Torres, L. C. Balbás ( Insituto de Ciencia de Materiales,
Spain ; Univ. de Burgos, Spain ; Univ. de Valladolid, Spain )
" First principles study of CO adsorption-CO2 desorption mechanisms on MAunOm+ (M = Ti, Fe; n = 1, 4-7; m =1-2) clusters. " |
| 2P33 |
Ken Suzuki, Yoichi Takeda, Hideo Miura ( Tohoku University, Japan )
" Quantum Chemical Molecular Dynamics Simulations of Oxidation and Carburization of Ni-base Catalyst " |
| 2P34 |
Seiichi Takami, Tadafumi Adschiri ( Tohoku University, Japan )
" Synthesis of Metal Oxide Nanocrystals as a Platform for Catalysis Study " |
| 2P35 |
Anton Kokalj, Paola Gava, Stefano de Gironcoli, Stefano Baroni, Anton Kokalj ( J. Stefan
Institute, Slovenia ; CNR-INFM DEMOCRITOS and SISSA, Italy )
" What Determines the Catalyst's Selectivity in the Ethylene Epoxidation
Reaction " |
| 2P36 |
Elvina Dhiaul Iftitah, Muchalal, Wega Trisunaryanti, Ria Armunanto ( Gadjah Mada University,
Indonesia )
" CYCLISATION AND HYDROGENATION OF (+)CITRONELLAL TO MENTHOL OVER
MIXED ZnBr2/γ-Al2O3 AND Ni/γ-Al2O3 CATALYSTS " |
| 2P37 |
Tatiana Gómez, Elizabeth Florez, José A. Rodriguez, Francesc Illas ( Universitat
de Barcelona, Spain ; Universidad Andrės Bello, Chile ; Universidad de
Chile, Chile ; Brookhaven National Laboratory, USA )
" Theoretical Study of the Adsorption of Late Transition-Metal Atoms on the (001) Surfaces of Early Transition-Metal Carbides " |
| 2P38 |
Fereshteh Rashidi, Takehiko Sasaki, Ali Morad Rashidi, Ali Nemati Kharat, Khairallah Jafari
Jozani ( University of Tehran, Iran ; University of Tokyo, Japan ; Research
Institute of Petroleum Industry (RIPI), Iran )
" The Co K-Edge EXAFS Study of Spent Nano CoMoS Catalysts for Deep
Hydrodesulfurization " |
| 2P39 |
Fereshteh Rashidi, Takehiko Sasaki, Ali Nemati Kharat, Ali Morad Rashidi, Khairallah Jafari
Jozani ( University of Tehran, Iran ; University of Tokyo, Japan ; Research
Institute of Petroleum Industry (RIPI), Iran )
" The Mo K-Edge EXAFS Study of Spent Nano CoMoS Catalysts for Deep
Hydrodesulfurization " |
| June 23 ( Wed ) 20:30 - 22:00 |
| 3P01 |
Ilya Gridnev ( Tokyo Institute of Technology, Japan )
" On the Rationalization of Enantioselectivity in Asymmetric Catalytic
Reactions by DFT Computations " |
| 3P02 |
Alexis Markovits, Sébastien Fernandez, Esmail Alikhani, Christian Minot ( Université Pierre & Marie Curie-Paris 6, France ; City University of Hong Kong, Hong Kong )
" Periodic density functional systematic study of the adsorption of
metal atoms on oxide surfaces " |
| 3P03 |
Teppei Ogura, Takayoshi Ishimoto, Ryo Nagumo, Michihisa Koyama ( Kyushu University,
Japan )
" First-Principles Study for Sulfur Poisoning on an SOFC Anode " |
| 3P04 |
Nozomu Hatakeyama, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba,
Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan )
" Multiscale Computational Chemistry Simulation for Synthesis of Anatase
Titania Nanoskeleton on International Space Station " |
| 3P05 |
Nobuki Ozawa, Shiho Sato, Momoji Kubo ( Tohoku University, Japan )
" Chemical mechanical polishing processes of La-doped CeO2 nanocrystals via computational simulations " |
| 3P06 |
Sunho Jung, Ryuji Miura, Ai Suzuki, Hedeyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan
)
" A Computational Study on the Infrared Spectra of CO Molecules Chemisorbed
on a Large Metallic Surface " |
| 3P07 |
Aneta Lewkowicz, Robert Gryboś, Renata Tokarz-Sobieraj, Dorota Rutkowska-Źbik, Małgorzata
Witko ( Institute of Catalysis and Surface Chemistry, PAS, Poland )
" Mechanism of estrification on heteropolyacid catalyst. Theoretic
DFT studies. " |
| 3P08 |
Yi Shing Lin, Tang Chun Chiu, Ting Ke Tseng, Hsin Ta Hsueh, Hsin Chu ( National Cheng
Kung University, Taiwan )
" Photocatalytic Degradation of 1, 2-dichloroethane Under Visible
Light with N-doped TiO2 Photocatalysts " |
| 3P09 |
Farouq Ahmed, Md. Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" UA-QCMD Study to Investigate the Dissociative Adsorption of Hydrogen
on Pd and Influence of the Surface Hydrogen Vacancy " |
| 3P10 |
Tim Fievez, B.M. Weckhuysen, P. Geerlings, F. De Proft ( Vrije Universiteit Brussel,
Belgium ; Utrecht University, The Netherlands )
" Support effects in supported metal oxides studied with chemical reactivity indices. " |
| 3P11 |
Hiroaki Onuma, Itaru Yamashita, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" A Theoretical Study on Relationship between Crystal Structure and
Emission/Excitation Wavelength of Eu2+-doped Phosphors " |
| 3P12 |
Takeo Matsuyama, Miho Nakamura, Nobuki Ozawa, Tomomi Shimazaki, Momoji Kubo ( Tohoku University,
Japan )
" Molecular Dynamics Simulation for the Mechanical Property of Solid
Oxide Fuel Cell (SOFC) " |
| 3P13 |
Toshiya Suzuki, Nobuki Ozawa, Tomomi Shimazaki, Momoji Kubo ( Tohoku University, Japan )
" Computational Simulation Study on Degradation Process of Pt-Electrode
of Polymer Electrolyte Fuel Cell " |
| 3P14 |
Tomomi Shimo, Donghyun Kim, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" Effect of Air Cathode Structure on Li-Air Battery Performance Analyzed by I-V Simulator " |
| 3P15 |
Claudia Mangold, Karsten Reuter ( Fritz-Haber-Institute, Germany ; Technische Universität
München, Germany )
" First-Principles statistical mechanics simulations of catalytic
oxidation of ammonia at RuO2(110) " |
| 3P16 |
Hsin-Yi Tiffany Chen, Devis Di Tommaso, Graeme Hogarth, C. Richard A. Catlow ( University College
London, UK )
" trans-Fe(H)2(diphosphine)(diamine) Complexes As Attractive Catalysts For The Hydrogenation
of Ketones? A DFT study " |
| 3P17 |
Md. Khorshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,
Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University,
Japan )
" Ultra-accelerated quantum chemical molecular dynamics study of sintering
dynamics of Pt/CeO2 interface " |
| 3P18 |
Han-Jung Li, Jia-Jen Ho ( National Taiwan Normal University, Taiwan )
" Density Functional Theory Investigation of C-C Coupling Reactions
of CO, CN, and CHx (x = 1-3) on Fe(111) and W(111) Surfaces " |
| 3P19 |
Sho Hirose, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan
)
" Theoretical Study on Electric Structure of Si/SiC Interface Using
Large-scale Quantum Chemical Calculation " |
| 3P20 |
Itaru Yamashita, Kazumi Serizawa, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi,
Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
( Tohoku University, Japan )
"Study on the Control of Electron Injection on Light-Emitting Polymer/Cathode
Interface by Large Scale Tight Binding Quantum Chemistry Calculation " |
| 3P21 |
John Paul Yacapin, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou,
Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan
)
" Computational chemistry study on SiC bulk and surface properties
towards heterogeneous catalyst support applications " |
| 3P22 |
Mary Clare S. Escaño, Hideaki Kasai ( Osaka University, Japan )
" Electronic Factors Governing Reactivity of Bimetallic Surfaces to
Oxygen " |
| 3P23 |
Takehiko Sasaki, Mizuki Tada, Yasuhiro Iwasawa ( University of Tokyo, Japan ; Institute
for Molecular Science, Japan )
" DFT Study on a SiO2-Supported Ru-Monomer Complex Catalyst Active for Aldehyde Oxidation and
Alkene Epoxidation " |
| 3P24 |
Miroslav A. Rangelov, Georgi N. Vaissilov ( Institute of Organic Chemistry, BAS, Bulgaria ;
University of Sofia, Bulgaria )
" Hydrogen Bond σ-Cooperativity in the Proton Shuttling Catalysis Used by the Ribosome " |
| 3P25 |
Kazuyuki Okazaki-Maeda, Y. Morikawa, M. Kohyama ( Osaka University, Japan ; National Institute
of Advanced Industrial Science and Technology, Japan )
" Adsorption of CO on Pt13 Supported on Carbon Materials " |
| 3P26 |
Tanglaw Abat Roman, Hideaki Kasai ( Osaka University, Japan )
" H on Pt: vacancies, CO coadsorption and subsurface entry "
|
| 3P27 |
Masahiko Katagiri, Shigeki Saito ( National Institute for Materials Science, Japan )
" Dynamical Stability and Hydrogen Amount in Hydrogen Storage Materials
" |
| 3P28 |
Hiroaki Munakata, Yoko Sasata, Masahide Kondo, Akira Miyamoto ( Tohoku University, Japan ; Mitsubishi Rayon Co., Ltd., Japan )
" Theoretical Studies on Reaction Mechanisms for Oxidation of Methacrolein to Methacrylic acid over Keggin type catalysts, H3PMo12O40, H3PMo11V(OH)O39, and CsH2PMo12O40 " |
| 3P29 |
Renata Tokarz-Sobieraj, Dorota Rutkowska-Źbik, Robert Gryboś, Aneta Lewkowicz, Małgorzata Witko
( Institute of Catalysis and Surface Chemistry, PAS, Poland )
" Electronic structure of the active centers in molybdenum heteropolyacid
and oxide. Cluster DFT studies. " |
| 3P30 |
Ai Suzuki, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu
Takaba, Momoji Kubo, Akira Miyamoto ( Tohoku University, Japan )
" Mobility of Surface Pt on Oxides, Al2O3, ZrO2 and CeO2 " |
| 3P31 |
Hideaki Ishikawa ( Japan )
" Numerical methods for the eigenvalue problems in quantum mechanics
" |
| 3P32 |
Yoshinobu Hamada, Takashi Tokumasu ( Tohoku University, Japan )
" Molecular dynamics study of transport phenomena of water droplet
in a nano slit pores " |
| 3P33 |
Takashi Tokumasu ( Tohoku University, Japan )
" Dissociation probability of gas molecule on metal surface including
dynamic effects " |
| 3P34 |
Y. Oumi, T. Ikeda, T. Sano ( Gifu University, Japan ; National Institute of Advanced
Industrial Science and Technology, Japan ; Hiroshima University, Japan
)
" Structural conversion of RUB-18 to RWR type zeolite by acetic acid
intercalation " |
| 3P35 |
Karima Benyahia, U. Olsbye, O. Swang ( SINTEF, Norway ; University of Oslo, Norway )
" Adsorption of Nickel atoms on MgO (001) surface at Different Sites
using Ab-initio Calculations " |
| 3P36 |
L. Y. Chang, A. S. Barnard ( Monash University, Australia ; CSIRO, Australia )
" Edge-step interaction on Platinum Catalytic Nanoparticles " |
| 3P37 |
Beletskaya A.V., Mukhamedzyanova D.F., Askerka M.S., Pichugina D.A., Shestakov A.F., Kuz'menko N.E. ( M.V. Lomonosov Moscow State University, Russia ; Institute of Problems of Chemical Physics RAS, Russia )
" Investigation of Gold Catalytic Properties: DFT Approach " |
| 3P38 |
Jean-Baptiste MENSAH, Gaston A. KPOTIN ( Université d'Abomey Calavi, Bénin )
" Theoretical investigation of the hydrodesulfurization of the tetrahydrothiopyrane,
the 2-methyltetrahydrothiophene and the tetrahydrothiophene over molybdenum
disulfide catalyst " |
 Presentations
| Plenary Lectures |
40 minutes including discussion |
| Invited Talk |
20 minutes including discussion |
| Contributed Talk |
20 minutes including discussion |
| Poster Presentation |
90 minutes |
Poster Size
|
