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Technical Programme

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Tohoku University 1. Biopolis C. Level 4. Molecules. Level 4. Biopolis Welcome Address by Yuan Ping Feng. IUMRS Introduction of ACCMS by Yoshiyuki Kawazoe. and Topological Insulators Steven G. Co-Chair. Biopolis Y. Tohoku University Session – I Date / Time Venue Chair 09:20–10:05 Wednesday. 6 September 2011 18:00–20:30 Conference Registration and Welcome Reception Foyer. President. Zhang. Level 4. 7 September 2011 / 09:20–10:45 hrs Exploration. Level 4. ACCMS-6 Opening Address by B. Biopolis Conference Opening Exploration. National University of Singapore 2A. Biopolis Day 2: Wednesday. Chowdari. R. Louie 1.2 [Invited] Carbon-based Porous Materials for Molecular Hydrogen Storage Jisoon Ihm Photo Taking Venue: To Be Announced Info-11 10:05–10:35 3 10:35–10:45 10:45–11:15 Coffee Break Session 2A: Graphene and Related Materials I Date / Time Venue Chair 11:15–11:45 Wednesday. Nanostructures. Level 4. 7 September 2011 / 11:15–12:30 hrs Exploration. 7 September 2011 08:00–09:00 09:00–09:20 Conference Registration Foyer.1 [Plenary Lecture 1] GW Approach to Spectroscopic Properties of Materials: Defects.Day 1: Tuesday.1 [Invited] Electronic Structures of Bilayer Graphene under External Perturbations Young-Woo Son Info-35 3 . V. Kawazoe.

Feng 4 11:45–12:15 5 12:15–12:30 5 12:30–14:00 Lunch Break @ Foyer. Level 4.2 [Invited] Electronic Structure of Twisted Multilayers of Epitaxial Graphene Mei-Yin Chou.2 [Invited] Electronic Properties and Potential Applications of Graphene-based Superlattice Structures Chun Zhang 3A. Biopolis A. Level 4. Biopolis Y. Yubin Hwang. Biopolis Session 3A: Graphene and Related Materials II Date / Time Venue Chair 14:00–14:30 Wednesday. B. Chi Cuong Huynh. National University of Singapore 2B.3 Electronic Structure and Magnetism of Hydrogenated Graphene with Magnetic Impurities D. Kanhere. 7 September 2011 / 11:15–12:30 hrs Discovery.Technical Programme 11:45–12:15 2A.2 [Invited] Simulating Photoluminescence Spectrum of Nano Semiconductor Quang Vinh Lam. G.4 Strain Dependent Reduction Process of Graphene Oxide (GO): ReaxFF based on Molecular Dynamics Simulations Kyung Han Yun. W. Level 4. Sorkin and Zhang Yong-Wei 3A. Korea Institute for Advanced Study 3A. 7 September 2011 / 14:00–15:30 hrs Exploration.3 Partial-Epitaxial Morphology of Graphene on the Si-Terminated SiC(0001) Surface V. P.1 [Invited] Nearly Free Electron States in Graphene Nanoribbon Superlattices Jinlong Yang 3A. P. Heechae Choi. Lu and Y. Dong Su Yoo and Yong-Chae Chung 5 14:30–15:00 6 15:00–15:15 6 15:15–15:30 6 Info-36 . Lede Xian. Capoen and S.3 Hexagonal TiO2 for Photoelectrochemical Applications Y. H. S. Chandrachud and Biplab Sanyal 4 12:15–12:30 4 Session 2B: Energy Materials — Photovoltaics Date / Time Venue Chair 11:15–11:45 Wednesday. Haldar. Danner. Zhengfei Wang and Salvador Barraza-Lopez 2A.1 [Invited] Controllable Self-Assembly and Electron Transfer: Molecular and Interface Engineering for Organic Photovoltaics Sheng Meng 2B. Turrell 2B. Son.

Level 4. Medel. Das 9 17:15–17:30 4A. V. N. Khanna 9 Info-37 . Biopolis J. V. V. U. K. S.1 [Invited] First Principles Design and Functionalization of Graphene and BN Sheet G.3 [Invited] Hydrogen Storage in Mixed Clathrate Hydrate: Molecular Level Description of Thermodynamics Properties V. R. Biopolis Session 4A: Graphene and Related Materials III Date / Time Venue Chair Wednesday. J. Shinde 8 17:00–17:15 4A. Mizuseki and Y. R. 7 September 2011 / 14:00–15:30 hrs Discovery. 7 September 2011 / 16:00–17:30 hrs Exploration. Zhdanov. H.4 New Class of Magnetic Superatoms Prasenjit Sen.1 [Invited] Using Density Functional Theory for Materials Modeling: Implications Towards H-Economy Chiranjib Majumder 7 14:30–15:00 3B. R. Yang. Chouhan. Belosludov. O. Bhattacharya and G. Belosludov. Reveles and S. University of Science and Technology of China 16:00–16:30 4A.Technical Programme Session 3B: Energy Materials — Hydrogen Storage Date / Time Venue Chair Wednesday.2 [Invited] BN Doped Graphene Layers and Bilayers with Direct Band Gap Vijay Kumar and Prashant P. Das 8 16:30–17:00 4A. Subbotin. National University of Singapore 14:00–14:30 3B.3 Band Gap Engineering by Functionalization of BN Sheet A. Biopolis Karl Erik Birgersson. Kawazoe 7 15:30–16:00 Coffee Break @ Foyer. Level 4. L. P. M.2 [Invited] First Principles Investigation on Potential Hydrogen Storage Materials Hiroshi Mizuseki and Yoshiyuki Kawazoe 7 15:00–15:30 3B. S. Level 4. P. Bhattacharya.

Level 4. PbSe. Tse.1 Resonant AC Conducting Spectra in Quasiperiodic Systems Chumin Wang and Vicenta Sanchez 4B.Technical Programme Session 4B: Transport Phenomena Date / Time Venue Chair 16:00–16:15 Wednesday. S. Chaplot 4B. Choi. University of Saskatchewan Info-38 . Y. Biopolis Chair: J. Gupta. Louie and J.5 [Invited] Length Dependence of Conductance and Thermopower in Aromatic Single-Molecule Junctions: First Principles Calculations and Comparison with Experiment S. R.4 Understanding of Thermodynamical Properties of Functional Materials (Cu2 O. National University of Singapore 4B. H.3 Non Equilibrium Molecular Dynamics Simulation for Driving Thermal Diffusivity of Functionalized Single-Walled Carbon Nanotube Shuhei Inoue and Yukihiko Matsumura 4B. Ag2 O and Li2 O) From First Principles Calculations M. Mittal and S. Level 4. J. Biopolis J. Quek. Steven G.2 Evaluating Thermal Property and Electrical Conductivity of PbS. Wang. B. K. L. PbTe and CdTe Compounds by Molecular Dynamics Method Tosawat Seetawan and Hassakorn Wattanasarn 4B. Neaton 10 16:15–16:30 10 16:30–16:45 10 16:45–17:00 11 17:00–17:30 11 17:30–19:30 Poster Session @ Foyer. 7 September 2011 / 16:00–19:30 hrs Discovery.

1 [Invited] Mott-Like Transition in Heteratom Radical Nanomagnets John S. Held 5. Andersen. Hansmann. Chan 6A.1 [Invited] Dirac Cone Dispersions in Classical Wave Systems C. Ohno. 8 September 2011 / 11:15–12:30 hrs Exploration. T. Adams. Chao-Xing Liu.2 [Invited] Surface and Edge States in Topological Semimetals Shun-Qing Shen 6A.3 Stable Nontrivial Z2 Topology in Ultrathin Bi (111) Films: A First-Principles Study Zheng Liu. P. Biopolis V. Vijay Kumar Foundation. 8 September 2011 / 11:15–12:30 hrs Discovery.Day 3: Thursday. Dr. Level 4. Yokohama National University 6B. National University of Singapore 6A. Toschi and K. Yong-Shi Wu. Level 4. Nguyen Duong Bo. Biopolis S. A. Feng Liu and Jian Wu 13 11:45–12:15 13 12:15–12:30 13 Session 6B: Nano & Bio Systems Date / Time Venue Chair 11:15–11:45 Thursday. Biopolis K. Tse 5. Kumar. Level 4. Xiaoping Yang.1 [Invited] Electron-Hole Systems in a Bilayer Parabolic Quantum Dot: Self-Consistent Hartree-Fock Calculation Nguyen Hong Quang. 8 September 2011 Session 5 Date / Time Venue Chair 09:00–09:45 Thursday. Trinh Xuan Hoang and Nguyen Nhu Dat Info-39 14 . India Plenary Lecture 2 Speculations about Making Nickelate High-Temperature Superconductors O.2 [Invited] Beyond Halogens Puru Jena Coffee Break Info-12 09:45–10:15 12 10:15–10:45 12 10:45–11:15 Session 6A: Topological Insulator and Related Materials Date / Time Venue Chair 11:15–11:45 Thursday. K. 8 September 2011 / 09:00–10:45 hrs Exploration. Wen-Hui Duan.

Technical Programme 11:45–12:15 6B. Hong Kong University of Science and Technology 7A. 8 September 2011 / 14:00–15:30 hrs Discovery. R.1 [Invited] Zitterbewegung in the Honeycomb Photonic Lattice Jinming Dong. S. Biopolis Info-40 . Thienprasert.3 [Invited] First Principles Study of H Defects in SrTiO3 Sukit Limpijumnong. Lee. Biopolis C.-H. Gyubong Kim and Kwang-Ryeol Lee 7A.1 [Invited] Ab Initio Thermodynamic Modeling of Relative Stability. Jayanthi 6B. Qifeng Liang and Yonghong Yan 7A. Ittipon Fongkaew.2 [Invited] Applications of the SCED-LCAO Molecular Dynamics: Nanostructures of Carbon and Silicon Carbide C.3 Electronic Band Structure of Si Nanosheets under External Strain Mina Park. Biopolis K. Level 4. Korea Institute of Science and Technology 7B. 8 September 2011 / 14:00–15:30 hrs Exploration. Level 4. Level 4. M. Level 4. Singh 16 14:30–15:00 17 15:00–15:30 17 15:30–16:00 Coffee Break @ Foyer.2 [Invited] Development of Magnetic Potentials Coarse-Grained from Electronic Structure Calculations for Defect Modeling Duc Nguyen-Manh 7B. T. Dario Gastaldi.2 [Invited] Ferromagnetism in Assembled Two-Dimensional Carbon-Based Materials Qian Wang 7A.4 Electronic Structures and Work Functions of BC3 Nanotubes Investigated by the First-Principle Method Tsung-Lung Li and Wan-Sheng Su 15 14:30–15:00 15 15:00–15:15 15 15:15–15:30 16 Session 7B: Modeling Defects Date / Time Venue Chair 14:00–14:30 Thursday. Russo 7B.3 A Computational Study of the Cerebral Aneurysm Response through a Membrane Anisotropic Remodelling Model Roberto Contro. Shape and Relative Defect Concentration in Nanoscale Systems Salvy P. Du and David J. Jiraroj T. Giancarlo Pennati and Pasquale Vena 14 12:15–12:30 14 12:30–14:00 Lunch Break @ Foyer. Biopolis Session 7A: 2D and 1D Materials Date / Time Venue Chair 14:00–14:30 Thursday. Chan.

Satoshi Hirosawa and Shuichi Iwata 8A. 8 September 2011 / 16:00–17:45 hrs Exploration. Yangthaisong. A. Zhang. A. B.3 Relaxation Methods for Molecular Statics Simulations of Dislocations Sebastian Echeverri Restrepo and Barend J. Y. Institute of High Performance Computing 8B. Kang. B.3 [Invited] The Role of Non-Conventional Supports for Single-Atom Platinum-based Catalysts in Fuel Cell Technology: A Theoretical Surface Science Approach Chang-Eun Kim. Tanpipat 8B. S.4 [Invited] Performance of Materials Studio in Research and Development in Industrya Abhijit Chatterjee Traveling from Biopolis to NTU Alumni Club Conference Banquet at Yunnan Garden @ NTU Alumni Club 19 14:15–14:30 19 14:30–15:00 20 15:00–15:15 20 17:15–17:45 19 17:45–18:30 18:30–20:30 a Please note that this talk is in Exploration Room. Shen.4 [Invited] Performance of Materials Studio in Research and Development in Industry Abhijit Chatterjee 18 16:30–17:00 18 17:00–17:15 18 17:15–17:45 19 Session 8B: Doping and Dynamics Date / Time Venue Chair 14:00–14:15 Thursday. Pabchanda and N. Byung-Hyun Kim.4 Calculating Dynamical Quantities Properly using Car-Parrinello: Influence of the Fictitious Orbital Mass H. Biopolis S.2 Electronic Structure and Thermoelectric Properties of Doped SnO2 T. N. 8 September 2011 / 14:00–15:15 hrs Discovery. Stampfl and Aloysius Soon 8B. Li 8B. M. Level 4. Srisaikam. H. C. X.2 [Invited] First Principles Modeling on Formation and Stability of Fcc-NdOx at Nd/Nd-Fe-B Interface Ying Chen.1 Subtle Interplay between Hydrogen and Magnetism in Co Doped ZnO Y. W. Ong and B. Lee 8A. Info-41 . Chanapote. Assadi and S. Thijsse 8A. University of Hong Kong 8A. B.Technical Programme Session 8A: Modeling Interfaces and Dislocation Date / Time Venue Chair 16:00–16:30 Thursday.1 [Invited] Multiscale Simulation Study of Si-SiOx Interface Mauludi Ariesto. Level 4. Quek. Q. Biopolis S. Gyubong Kim and Kwang-Ryeol Lee 8A. C. Delley. S.

2 [Invited] Computational Design of Fast Li+ ion Conductors for Solid State Batteries Stefan Adams 10A. Hokkaido University 10B.Day 4: Friday. Sang Soo Han and Seung-Hoon Choi 10A. 9 September 2011 / 11:15–12:30 hrs Exploration. Vaitheeswaran 22 11:45–12:15 22 12:15–12:30 22 Session 10B: QMC & GW Date / Time Venue Chair 11:15–11:45 Friday. G. Walsh and S. Institute of High Performance Computing 10A. Indian Association for the Cultivation of Science ACCMS Award Lecture Ice Surface: Insights from Computer Simulation Enge Wang 9. Y.1 [Invited] The Nature of Ionic Bond Strength in Alkaline Compound and Exotic Inertness of Na Noejung Park. Biopolis P. Mohri. S. Dong Hyun Jung. Wei 21 09:45–10:15 10:15–10:45 21 10:45–11:15 Coffee Break Session 10A: Energy Materials — Battery & Related Date / Time Venue Chair 11:15–11:45 Friday. Level 4.2 [Invited] Theoretical Understanding of the Stability and Defect Properties of Cu2 ZnSn(S. 9 September 2011 Session 9 Date / Time Venue Chair 09:00–09:45 Friday. Gong. Level 4. Chen. P. Das.-H.1 [Invited] Role of Relativity in Lead Acid Battery & Catalysts in Hydrogen Storage Materials Rajeev Ahuja 9. A. Biopolis G. Level 4.1 [Invited] Material Simulations using Quantum Monte Carlo Ching-Ming Wei and Cheng-Rong Hsing Info-42 23 . Biopolis T. 9 September 2011 / 11:15–12:30 hrs Discovery.Se)4 Solar Cell Absorbers X. 9 September 2011 / 09:00–10:45 hrs Exploration. Wu.3 Density Functional Study of LiN3 and KN3 Molecular Crystals under Pressure G.

Jiabao Yi. Pune University 11A. Tan.3 Efficient GW Calculations using Eigenvalue-Eigenvector Decomposition of the Dielectric Matrix Huy-Viet Nguyen. Biopolis D. Fudan University 11B. Shuo-Wang Yang. Anh Pham. Banglin Chen and Yuanping Feng 24 14:30–14:45 24 14:45–15:00 25 15:00–15:15 25 15:15–15:30 25 Session 11B: Mixed Bases & Multiscale Approaches Date / Time Venue Chair 14:00–14:15 Friday.1 [Invited] Optical Properties of Graphene Derivatives Xi Zhu and Haibin Su 11A. Aryasetiawan and R.2 Development of All-Electron Mixed-Basis ab initio Program TOMBO and Application for Developing Hydrogen Storage Materials Ryoji Sahara. Bangchuan Zhao.1 Proton Dynamics in Ice Phases under High Pressure Toshiaki Iitaka 11B. Man-Fai Ng.4 Design of Metal-Organic Framework Materials for Selective Gas and Drug Separation: The Role of Host-Guest Interaction Rodion Belosludov. Level 4. Kewu Bai and Ping Wu 11A. 9 September 2011 / 14:00–15:30 hrs Exploration. Kanhere. Sakuma 10B. Hiroshi Mizuseki and Yoshiyuki Kawazoe 11A. Kaoru Ohno and Yoshiyuki Kawazoe 26 14:15–14:30 26 Info-43 . Jun Ding. Shengchang Xiang.Technical Programme 11:45–12:15 10B.2 Molecular Dynamics Simulation for the Thermal Dissociation Process of Titanium-Carbide Cluster Shinsuke Yoshida. Lan Wang. Marcel Sluiter. Dario Rocca and Giulia Galli 23 12:15–12:30 24 12:30–14:00 Lunch Break @ Foyer. Hiroshi Mizuseki. T. Level 4. Gong. Level 4.5 Origin of Long-Range Ferromagnetic Ordering Among Metal-Organic Frameworks with Antiferromagnetic Dimeric-Cu(II) Building Units Lei Shen. 9 September 2011 / 14:00–15:30 hrs Discovery. Biopolis Session 11A: Nanomaterials Date / Time Venue Chair 14:00–14:30 Friday. G.3 Reliable Prediction of Stable Nanoalloy Structures and their Catalytic Properties via First-Principles Methods Teck L.2 [Invited] GW Approximation with Spin-Orbit Coupling: Application to Hg Chalcogenides F. Biopolis X. Shuhei Inoue and Yukihiko Matsumura 11A.

B. Academia Sinica 12B.Technical Programme 14:30–15:00 11B. B.4 Mn1−x Rux O3 : Magnetic.1 [Invited] Short Range Ordering and Local Displacement of Alloys Studied by CVM Tetsuo Mohri 12B. Biopolis J. Sanyal Info-44 29 14:30–14:45 30 14:45–15:00 30 . Electronic and Elastic Properties of Some B2 Type Intermetallic Compounds Sankar P. Kumar and R.2 Solubility Products in Steels from First-Principles Calculations Tetyana Klymko. S. 9 September 2011 / 14:00–17:45 hrs Discovery. Biopolis H. Nanyang Technological University 12A. L. Mahendiran 12A.3 [Invited] All-Electron Mixed basis Approach — DFT and Beyond Kaoru Ohno 11B.1 [Invited] Entropy and Negative Temperature Effects on the Si(001) Surface M. Level 4. Zhong Chen and Ping Wu 12A. Level 4. Radny and D. Malyi.4 [Invited] An Experimental Method: Ultraviolet-Vacuum Ultraviolet Magneto-Optical Spectroscopy Ellipsometry on Strongly Correlated Electron Systems Andrivo Rusydi 27 16:30–16:45 28 16:45–17:00 28 17:00–17:30 28 Session 12B: Techniques and Applications to Other Systems Date / Time Venue Chair 14:00–14:30 Friday.6Ca0. Kuo. Su.2 Effects of Alloying Additions on the Absorption of Sulfur and Hydrogen Sulfide on the Nickel Surfaces Oleksandr I. Electrical Transport and Magnetocaloric Studies V. Belcher 12A. Biopolis Session 12A: Modeling Surfaces & Calling from Experimentalists Date / Time Venue Chair 16:00–16:30 Friday.3 Ru-Induced Ferromagnetism in Charge-Ordered Antiferromagnetic Compound Bi0. Level 4. Chaitanya Krishna Ande and Marcel Sluiter 12B. W.3 Structural. 9 September 2011 / 16:00–17:30 hrs Exploration.4 [Invited] On the Development of a First-Principle based Multi-Model Method to Study Water Jer-Lai Kuo 26 15:00–15:30 27 15:30–16:00 Coffee Break @ Foyer.

6 Consistency of Classical Methods for Lattice Summation of Coulomb Potentials in Crystals Eugene V.5 Thermodynamic Stability of Ozone Hydrates O.4 Ab-Initio Mathematical Modeling and Investigation Properties of Nanostructured Cutting Tools Sergey Seriy and Uriy Kabaldin 12B. S. V. Subbotin. Kholopov 30 17:15–17:30 31 17:30–17:45 31 18:30–20:30 Dinner and Excursion (for Overseas Participants Only) Info-45 . Belosludov. V. Mizuseki and Y. R. H.Technical Programme 15:00–15:15 12B. Kawazoe 12B. R. Belosludov.