March 22 (Thursday)
08:30 -
09:00 - 09:05
Opening : Chi-Kung Kenny Ni (Academia Sinica)
Session Chair : Kaito Takahashi (Academia Sinica)
09:05 - 09:50
Thanh Nguyen Truong (Hoa Sen University)
Molecular Modeling of Organic Semiconductor Materials
09:50 - 10:10
Rattanawalee Rattanawan (Ubon Ratchathani University)
The effect of the Electron Donor and Acceptor on Push − Pull Porphyrins for high-Performance Dye-Sensitized Solar Cells
10:10 - 10:30
Rathawat Daengngern (King Mongkut's Institute of Technology Ladkrabang)
A Theoretical Study of Selective Catalytic Reduction by NH3 of Nitric Oxide
10:30 - 10:45
Session Chair : Minh Tho Nguyen (KU Leuven)
10:45 - 11:05
Chompoonut Rungnim (National Nanotechnology Center)
Hydrogen Adsorption and Spillover on Platinum Nanoparticle Doped Carbon Nanohorn: A DFT Study
11:05 - 11:25
Lam K. Huynh (International University, VNU-HCM)
Bridging Fundamental Chemistry/Physics and Reaction Engineering Modeling: Development of Computational Tools and Applications in Combustion and Atmospheric Chemistry
11:25 - 12:10
Sukit Limpijumnong (Suranaree University of Technology)
Computation study of defects and defect complexes in crystalline materials
12:10 - 13:00
Lunch and Group Photo
Session Chair : Siriporn Jungsuttiwong (Ubon Ratchathani University)
13:00 - 13:45
Liang-Yan Hsu (Academia Sinica)
Introduction to Quantum Transport and Molecular Electronics
13:45 - 14:05
Hirobumi Mineo (Ton Duc Thang University)
Quantum optimal control of coherent π electron ring current in polycyclic aromatic hydrocarbons
14:05 - 14:10
Break: Prepare for student talks
Session Chair : Chen-Hao Yeh (National Taiwan University of Science and Technology)
14:10 - 15:22
  • Yutthana Wongnongwa (Ubon Ratchathani University)
    Reaction mechanism of palm oil conversion to biofuel using Ni2P catalyst
  • Kuan-Yu Lin (National Taiwan University of Science and Technology)
    Boron and nitrogen co-doped graphene used as counter electrode for iodine reduction in dye-sensitized solar cells
  • Hung Tan Pham (Ton Duc Thang University)
    Aromaticity of Some Metal Clusters: A Different View from Magnetic Ring Current
  • Shi-En Fu (National Taiwan University of Science and Technology)
    Role of Water on CO oxidation over Boron-Nitrogen sheet supported Gold Clusters (Au9) -A First Principles study
  • Nuttapon Yodsin (Ubon Ratchathani University)
    The theoretical study of catalytic CO2 hydrogenation to formic acid over a metal-decorated carbon nanocone
  • Wan-Ru Shie (National Taiwan University of Science and Technology)
    A Theoretical study of electrochemical and electrochromic properties of novel viologen derivatives:Effects of Donors and π-conjugation length
15:22 - 15:40
Session Chair : Cangtao Yin (Academia Sinica)
15:40 - 16:52
  • De-Wei Ye (National Taiwan University)
    Towards a Systematic Coarse-Graining Method for Excitation Energy Transfer Networks: A Minimum-Cut Approach
  • Wei-Chih Chen (National Taiwan University)
    Low Internal Reorganization Energy of the Metal-Metal-to-Ligand Charge Transfer Emission in Dimeric Pt(II) Complexes
  • Petra Shih (National Taiwan University)
    A Quasi-Diabatization Study of Chlorophylls Internal Conversion Dynamics
  • Huynh Minh Hung (Quy Nhon University)
    Spontaneous insertion and interaction of HCV non-structure 3 protease protein domain with PIP2-containing membrane
  • Ming-Hsiu Hsieh (National Chiao Tung University)
    Theoretical Investigation on the Protonation and Fragmentation of Breslow Intermediate in Transketolase
  • Wiparat Hotarat (Chulalongkorn University)
    Theoretical and experimental studies on inclusion complexes between alpha-mangostin and hydrophilic βCD-derivatives
16:52 - 17:10
Session Chair : Cheng-Chau Chiu (Academia Sinica)
17:10 - 18:10
  • Emmanuel Salawu (National Tsing Hua University)
    Water Molecules Actively Facilitate DNA-Kinking Catalyzed by a Sequence General DNA-Bending Protein Sac7d
  • Kowit Hengphasatporn (National Chiao Tung University)
    Structure-Based Virtual Screening of Validated Envelope Protein Targets of Dengue Virus
  • Sirilak Kongkaew (Chulalongkorn University)
    Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis
  • Justin Chan (National Tsing Hua University)
    Sizes and Time Scales of Molecular Motion Can Be Inferred from a Simple Model via Frequency Mapping
  • Triet Huynh Minh Le (International University, VNU-HCM)
    MSMC-GUI: An interactive tool for thermodynamic and kinetic data mining for complex chemical systems
18:30 -
Dinner at IAMS
March 23 (Friday)
Session Chair : Lam K. Huynh (International University, VNU-HCM)
09:00 - 10:00
  • Cheng-chau Chiu (Academia Sinica)
    A Computational Study on H2 Absorption in a Porous Framework Structure or: The Curse of the Exponential Function
  • Suwit Suthirakun (Suranaree University of Technology)
    Modelling of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions
  • Trinh Thanh Thuat (Center for Innovative Materials and Architectures)
    Mechanism of proton transport inside Metal-Organic Frameworks
10:00 - 10:15
Session Chair : Nawee Kungwan (Chiang Mai University)
10:15 - 11:15
  • Nguyen Thuy Trang (VNU University of Science-Hanoi)
    Strain effects on multiferroic heterointerface La1-xSrxMnO3 / BaTiO3 by DFT calculations
  • Chen-Hao Yeh (National Taiwan University of Science and Technology)
    Subambient C-H Activation of Methane over IrO2 Nanoparticles as Probed by In Situ Spectroscopic and Theoretical Studies
  • Manaschai Kunaseth (National Nanotechnology Center)
    Shift/Collapse: An Algorithm for Fast and Scalable Dynamic Many-Body Potentials Molecular Dynamics Simulations
11:15 - 11:30
Session Chair : Michitoshi Hayashi (National Taiwan University)
11:30 - 12:30
  • Chanisorn Ngaojampa (Chiang Mai University)
    Nuclear Quantum Effect in Hydrogen Bonded Gaseous Acid Dimers Observed by Path-integral Molecular Dynamics
  • Tuan Cuong Ngo (Hanoi National University of Education)
    Theoretical investigation of optical absorption and emission of oligoatomic silver clusters (Agn, n = 4, 6, 8) embedded inside the LTA zeolite cavity
  • Cangtao Yin (Academia Sinica)
    Effect of Unsaturated Substituent in Criegee Intermediates
12:30 - 13:30
13:30 - 14:30
Student Poster
Session Chair : Jyh-Chiang Jiang (National Taiwan University of Science and Technology)
14:30 - 15:15
Rattikorn Yimnirun (Vidyasirimedhi Institute of Science and Technology)
Synchrotron X-ray Absorption Spectroscopy As An Advanced Characterization Technique in Materials Science: A Combined Experimental And Computational Technique
15:15 - 15:35
Anchalee Junkaew (National Nanotechnology Center)
Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for pollutant removal
15:35 - 15:55
Tien Van Pham (Hanoi University of Science and Technology)
Theoretical Study on the Reaction Mechanism and Kinetics of the C3H3 + HNCO System by Means of Density Functional Theory
15:55 - 16:10
Session Chair : Thanyada Tungrotmongkol (Chulalongkorn University)
16:10 - 16:55
Toan T Nguyen (University of Science-Vietnam National University)
Introduction to computational biophysics and biomedicine research at the VNU Key Laboratory on Multiscale simulation of Complex systems
16:55 - 17:40
Yuan-Chung Cheng (National Taiwan University)
Modeling the Dynamics of Light Harvesting in Photosynthetic Pigment-Protein Complexes
17:40 - 18:00
Award Presentation and Closing
18:30 -
Poster Schedule
Each poster board will be 150 cm wide by 90 cm high.
(Usable space is 140 cm wide by 80 cm high.)
Ruangchai Tarsang
Theoretical study on effect of auxiliary acceptor in D-π -A-π-A sensitizers for dye-sensitized solar cells
Suparada kamchompoo
Adsorption of thiophene, benzothiophene and dibenzothiophene over niobium sulfide surface: A density functional theory study
Chun-Chih Chang
A Computational Exploration on CO2 Reduction via CO Dimerization on Mixed-Valence Copper Oxide Surface
Yuwanda Injongkol
A theoretical study of the carbon dioxide hydrogenation to formic acid on Pt-doped hexagonal boron nitride nanosheets (Pt-BNNS)
Long Van Duong
How to make stable nanoribbon cluster?
Preeyaporn Poldorn
Density Functional Theory Studies of CO oxidation on nanoalloy Ag7Au6 cluster
Hung Tan Pham
Aromaticity of Some Metal Clusters: A Different View from Magnetic Ring Current
Le Nguyen Minh Thong
DFT Study on the H2 Storage Properties of Sc Decorated Covalent Organic Frameworks Based on Adamantane Units
Wanwisa Panman
A molecular dynamics study of amylose/polypropylene non-covalently wrapped on single-wall carbon nanotube
Wen-Tse Lo
First Principles Simulations on Lithium Metal Anode Surfaces with Salt and Solvent
Chirawat Chitpakdee
Selective Catalytic Reduction of NO with NH3 over Ru-doped CeO2 investigated by DFT method: Role of Lewis and Brønsted Acid Sites
Hai Thi Huynh &
Huu Trong Phan
Collision-Induced Dissociation of Sodiated Glucose, Galactose, Mannose, and the Identification of Anomeric Configuration
Komsun Chaihan
Theoretical Study on Excited State Intramolecular Proton Transfer (ESIPT) of Bipyridine Derivatives
Narathip Naradun
Behavior of electron transport in P-doped BiVO4: A computational study
Rangsiman Ketkaew
Rate Parameter for the Diabatic Photoinduced Intramolecular Electron Transfer of Ru(II)-Re(I) Hybrid Complex
Panuwat Watthaisong
First-principles study of electron transport in V2O5 as cathode materials for Li-ion batteries
Hung Van Nguyen
Binding affinity of the L-742,001 inhibitor to the endonuclease domain of A/H1N1/PA influenza virus variants: Molecular simulation approaches
Huynh Minh Hung
Spontaneous insertion and interaction of HCV non-structure 3 protease protein domain with PIP2-containing membrane
Wachara Benchaphathawee
Ring-opening polymerization mechanism of ε–caprolactone initiated with Zn center Schiff base initiator: A DFT study
Tam Van Thanh Mai
Ab Initio Kinetics of SiH3 with C2H4
Lang-Jyi Huang
Machine Learning and Analysis Methods in Chemoinformatics
Minh Van Duong
Global Minimum Profile Error (GMPE) - A Least-Squares-Based Approach for Extracting Macroscopic Rate Coefficients for Complex Gas-phase Chemical Reactions
Su-Mei Shiue
Computational Chemistry using Deep Learning
Triet Huynh Minh Le
MSMC-GUI: An interactive tool for thermodynamic and kinetic data mining for complex chemical systems