Program At-a-glance / Daily Program / Invited Speaker List / Social Events
Program At-a-glance

Daily Program
2013.01.16  (Wednesday)
Time Chairman Speaker
08:00~09:00 Registration
08:50~09:00 Opening
09:00~09:30 Open talk +

Ching-Ming Wei
Dr. Yoshiyuki Kawazoe
Present status of computational materials science
09:30~10:00 Dr. Royji Sahara  Introduction of TOMBO: Development of hydrogen storage materials
10:00~10:30 Dr. G. P. Das
Designing Materials for Hydrogen Storage: from Bulk to Nano
10:30~11:00 Group Photo Time/Coffee break
11:00~11:30 Carbon-based Materials Chair:
Chun-Wei Chen
Dr. Mei-Yin Chou
Computational Study of Graphene-Like Two-Dimensional Materials
11:30~12:00 Dr. Kaoru Ohno
Light Harvesting and Charge Separation Dynamics at Molecular Heterojunctions
12:00~12:30 Dr. Hung M. Le
Theoretical Investigations of Graphene-M-Graphene(M=Cr, Fe) Interaction Compounds Using DFT Approach
12:30~13:30 Lunch
13:30~14:00 Organic materials
Dr. Nan-Yow Chen
Dr. Momoji Kubo
First-Principles Molecular Dynamics Simulation on Polymer Electrolyte Fuel Cell System
14:00~14:30 Dr. Ito Chao
Theoretical Investigation of Organic Functional Materials
14:30~15:00 Dr. Sang Soo Han
Improved Design of Metal Organic Frameworks for H2 , CH4 and CO2 storage by Multi-scale Simulations
15:00~15:30 Coffee Break/Poster exhibition

Dr. Hui-Lung Chen

Dr. Chin-Lung Kuo
TiO2 for photocatalyst
16:00~16:30 Dr. Chao-Ping Hsu
Electronic coupling in electronic transfer and its application in materials
16:30~17:00 Dr. Masato Yoshiya
Mechanisms behind Thermal Conduction in Nanolayered Thermoelectric Oxides
17:00~17:30 Dr. Xiao-Feng Fan
Storage of Li in carbon nano-structures for the applications of Li ion battery and supercapacitor
18:00~20:00 Welcome Party

2013.01.17 (Thursday)
Time Chairman Speaker
08:00~09:00 Registration
09:00~09:30 H_storage Chair:
Dr. Jer-Lai Kuo
Dr. Hiroshi Mizuseki
First-principles Analysis of Hydrogen Storage Properties of Alkali-Doped Organic Materials
09:30~10:00 Dr. Chun Zhang
Computer design of novel catalytic systems for possible environmental/energy application
10:00~10:30 Dr. Seungchul Kim
Growth mechanisms of Pd clusters and CVD grapheme flakes: kinetic explanations
10:30~11:00 Coffee Break
11:00~11:30 CO2 capture/storageChair: Dr. Chih-Kai Yang Dr. Abhijit Chartterjee
Usage of Porous material in CO2 storage - a first principle investigation
11:30~12:00 Dr. Ming-Kang Tsai
First-Principle Modeling of CO2 Capturing and Reductive Catalysis
12:00~12:30 Dr. Shiang-Tai Lin
Band Gap Engineering on Conjugated Polymers for High Efficiency Organic Solar Cells
12:30~13:30 Lunch/Poster exhibition
13:30~14:00 Catalysts
Dr. Hsiao-Ching Yang
Dr. Vijay Kumar
Ab Initio Design of Metal Catalysts and Compound Semiconductor Nanoparticles for Energy Applications
14:00~14:30 Dr. J.-C. Jiang
Role of computational chemistry from experimental elucidation to new material design
14:30~15:00 Dr. Huynh Lam
Computational Design of ZnO-based Catalysts for Chemical Systems - A DFT Study
15:00~15:30 Coffee Break/Poster exhibition
15:30~16:00 Semi-conductor Oxides Chair:
Dr. Ying-Chieh Sun
Dr. Sukit Limpijumnong
Defects in transparent conducting oxides by first principles calculation
16:00~16:30 Dr. Lei Liu
DFT studies on band engineering of oxide semiconductors
16:30~17:00 Dr. Jer-Lai Kuo
Band gap & Surface Chemistry of
ZnO based Alloys
17:00~17:30 Dr. Pakpoom Reunchan
Theoretical Design of Highly Active SrTiO3-based Photocatalyst from Doping Scheme toward Solar Energy Utilization for Hydrogen Production
18:00~20:00 Conference Banquet

2013.01.18  (Friday)
Time Chairman Speaker
08:00~09:00 Registration
09:00~10:00 Chair:
Dr. Wei-Nien Su
  Students Contest Presentations
10:00~10:30 Coffee break
10:30~11:00   Mol. Dyna.
Chair: Wei-Ping Hu
Dr. Chun-Wei Pao
Polymer Nanocrystal Organizations in Polymer/Inorganic Nanocrystal Hybrid Solar Cells from Multiscale Molecular Simulation
11:00~11:30 Dr. Wen-Jay Lee
Accelerated Molecular Dynamics Simulation on the formation of Helical Multi-Shell structures in Gold Nanobridge and Suspending Nanowire
11:30~12:00 An Awarding Ceremony and
Closing Remarks (Chairman: Dr. B.-J. Hwang and Dr. J.-L Kuo)

Invited Speaker List
Prof. Yoshi Kawazoe (IMR, Tohoku University, Japan)
Prof. Jisoon Ihm Seoul (National University, Korea)
Prof. Feng Yuan Ping (National University of Singapore, Singapore)
Prof. Gour P. Das (Indian Association for the Cultivation of Science, India)
Prof. Nguyen-Manh Duc (UKAEA, UK)
Prof. S. Limpijumnong Suranaree (University of Technology, Thailand)
Prof. M. H. F. Sluiter (University of Technology, Delft, Netherlands)
Prof. Kwang-Ryeol Lee (Korea Institute of Science and Technology, Korea)
Prof. O. P. Khuong (Institute of High Performance Computing, Singapore)
Prof. Kaoru Ohno Yokohama (National University, Japan)

Social Events
Welcome Reception
Date and Time: 18:00-20:00, January 16, 2013
Venue: 12 F, International Building, NTUST

Date and Time: 18:00-20:00, January 17, 2013
Venue: 12 F, International Building, NTUST