Computational Chemistry (CHE)
- ANSCSE24: Abstrat CHE
- Full paper will be published in Special issue of Thai Journal of Mathematics index by SCOPUS, Computational and Mathematical Methods index by ISI, Journal of Science and Science Education
Invited Speaker
 | Prof. Maezono Ryo (JAIST, Japan) Electronic structure calculation using Diffusion Monte Carlo methods 28 Apr 2021 10.30-11.10 |
 | Prof. Kenta Hongo (JAIST, Japan) Diffusion Monte Carlo simulations applied to noncovalent systems 28 Apr 2021 10.10-11.40 |
 | Prof. Kosuke Nakano (JAIST, Japan) (SISSA (Scuola Internazionale Superiore di Studi Avanzati) , Italy) Recent progress in the ab-initio quantum Monte Carlo code “TurboRVB” 28 Apr 2021 10.40-12.10 |
 | Prof. Momoji Kubo (Tohoku University, Japan) Superlarge-Scale Molecular Dynamics Simulations on Wear, Corrosion, and Cracking Mechanisms 28 Apr 2021 13.00-13.40 |
 | Prof. Nobuki Ozawa (Tohoku University, Japan) Effect of SnO2 Support on Degradation of Pt Anode in Polymer Electrolyte Fuel Cell: First-Principles Study 28 Apr 2021 13.40-14.10 |
 | Prof. Yusuke Ootani (Tohoku University, Japan) Molecular Dynamics Study on the Super-low Friction Mechanism of Silicon Carbide in Water 28 Apr 2021 14.10-14.40 |
 | Prof. Emiel J. M. Hensen (Eindhoven University of Technology, Netherlands) 28 Apr 2021 16.10-16.50 |
 | Prof. Ivo Filot (Eindhoven University of Technology, Netherlands) Hierarchical Multiscale Catalytic Modelling: From the active site to the reactor 28 Apr 2021 16.50-17.20 |
 | Prof. Taweetham Limpanuparb ( Mahidol University International College (MUIC), Thailand) Steric vs Electronic Effects: A New Look into Stability of Diastereomers, Conformers and Constitutional Isomers 29 Apr 2021 10.10-10.40 |
 | Dr. Supareak Praserthdam ( Chulalongkorn University, Thailand) Multiscale computational-experimental protocol for stability evaluation of catalysts in gas-phase reactions 29 Apr 2021 10.40-11.10 |
 | Prof. Jitrayut Jitonnom (Phayao University) Active Site Dynamics and Mechanism of Arabinan Hydrolysis by Inverting GH43 Arabinanases: A QM/MM Study 29 Apr 2021 11.40-12.10 |
Oral & Poster Presentation
Chairman: Dr. Supawadee Namuangruk, Dr. Supareak Praserthdam, Assoc. Prof. Panida Surawatanawong
Co-chairman: Dr. Thana Maihom, Dr. Pemika Srifa, Asst. Prof. Thitiya Pung
CHE-O-01 Fadjar Mulya
Lithium Adsorption on Silicon Quantum Dots: A DFT Study
28 Apr 2021 17.30-17.45
CHE-O-02 Phakawan Thinsoongnoen
Bimetallic Zr/Ti metal-organic framework for desulfurization at mild conditions
28 Apr 2021 17.45-18.00
CHE-O-03 Suparada Kamchompoo
A DFT Study of Hydrodeoxygenation Reaction Mechanistic over MoP for Bio-Oil Treatment
28 Apr 2021 18.00-18.15
CHE-O-04 Nutchanon Somwatcharajit
Effect of External Electric Field on the Catalytic Performance of Fe3(BTC)2 Metal-Organic Frameworks for CO Oxidation with N2O: A DFT Study
28 Apr 2021 18.15-18.30
CHE-O-05 Prof. Tim Kowalczyk
Multifactor Computational Screening of Materials for Renewable Energy Conversion and Storage
29 Apr 2021 11.10-11.40
