The 

General Meeting of T2CoMSA and 2021 Student Conference 
 

The General Meeting of Taiwan Theoretical and Computational

Molecular Sciences Association (T2CoMSA) and
2021 Student Conference
September 3, 2021 (Friday)

8:45-9:00 Online Registration/Video & Audio Testing

9:00-9:10 Opening Remarks & Group Photo

Prof. Jyh-Chiang Jiang (T2CoMSA Chairman)

Session I: Surface Science and Catalysis

Chair: Prof. Cheng-chau Chiu (NSYSU)

9:10-9:20 Bin-Ying Lo (S1-1)

National Taiwan University of Science and Technology
Mechanistic Insights into Effects of Oxygen Vacancies in CeO2 (111)
Surface for Reductive and non-Reductive CO2 Conversion -A DFT study
9:20-9:30 Chi-Shen Chen (S1-2)
National Tsing Hua University
DFT Insight into the Design of Catalysts for Oxygen Reduction Reaction
Applied to Fuel Cells
9:30-9:40 Yves Ira Reyes (S1-3)
National Tsing Hua University
Rapid Interchangeable Hydrogen, Hydride, and Proton Species on
Ru/MgO catalysts: A DFT Study
9:40-9:50 Amita Sihag (S1-4)
National Tsing Hua University
DFT Insights into Comparative Hydrogen Spillover Mechanisms of
Pristine and Defecive Graphene Supported Platinum Catalysts
9:50-9:55 Break

Session II: Novel Materials

Chair: Prof. Hsin-Yi Tiffany Chen (NTHU)

9:55-10:05 Ming-Quan Cai (S2-1)

National Taiwan University of Science and Technology
Unraveling the degradation mechanism of MAPbI3 perovskite under
ambient conditions
10:05-10:15 Svetozar Najman (S2-2)
National Tsing Hua University
Layer intergrowth study in 2D Ruddlesden-Popper perovskites using
SNAP potential and Monte Carlo simulations
10:15-10:25 Liang-Ting Wu (S2-3)
National Taiwan University of Science and Technology
Theoretical Study on the Substituent and External Electric Field Effects
on Light-Driven Molecular Rotors

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 The General Meeting of T2CoMSA and 2021 Student Conference 
 

10:25-10:35 Liang He (S2-4)

National Taiwan University of Science and Technology
First-Principles Molecular Dynamic Study of Anode-Free Lithium
Batteries: Effects of Excess Electrons on Electrolyte Decomposition
over Cu3N (111) surface
10:35-10:40 Break

Session III: Novel Methodologies and Computational Methods

Chair: Prof. Yi-Pei Li (NTU)

10:40-10:50 Jian-Yi Li (S3-1) (Chinese)

National Taiwan University
ARMD: Automated Reaction Mechanism Discovery— Application to
Catalytic Reactions
10:50-11:00 Huu Trong Phan (S3-2)
National Tsing Hua University
Exploring the potential energy surface of monosaccharides by
constructing the machine learning-based force field
11:00-11:10 Yi-Siang Wang (S3-3)
Academia Sinica
Off-diagonal Spectral Density Derived from Machine Learning
11:10-11:20 Shin Sun (S3-4)
National Taiwan University
Engineering Quantum Noises on IBM-Q Devices for Dissipative
Quantum Dynamics of Molecular System
11:20-11:25 Break

Session IV: Dynamics and Spectroscopy

Chair: Prof. Michitoshi Hayashi (NTU)

11:25-11:35 Rona Barbarona (S4-1)

National Central University
Anharmonic vibrational analysis of selected aromatic N-heterocycle –
water complexes: Characterizing Fermi Resonance in the N–H stretch
region
11:35-11:45 Kuan-Hsuan Su (S4-2)
Fu Jen Catholic University
Calculation of CYP450 protein–ligand binding and dissociation free
energy paths
11:45-11:55 Man Tou Wong (S4-3)
Academia Sinica
A Quantum Langevin Equation Approach for Coupled Electronic-
Vibrational Dynamics and Two-Dimensional Electronic Spectroscopy in
a Dissipative Environment
11:55-12:05 Hai Thi Huynh (S4-4)
National Tsing Hua University
Modeling the Collision-Induced Dissociation of Different Sodiated
Monosaccharides: What We Have and Have not Learned

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 The General Meeting of T2CoMSA and 2021 Student Conference 
 

Chair: Prof. Jyh-Chiang Jiang

12:05-12:20 Pin-Han Tang (Chinese)
Molecular Sciences and Digital Innovation Center (MSDIC), GGA
Corp.
Material Studio 介紹與應用
12:20-13:30 Lunch Break

 
Session V: Surface Science and Catalysis (Chinese)
Chair: Prof. Chen-Hao Yeh (FCU)

13:30-13:40 Cheng-Hsi Yeh (S5-1)

National Tsing Hua University
Hydrogen activation on single atom metals: A DFT study
13:40-13:50 Yu-Ming Huang (S5-2)
National Taiwan University
Adsorption and C-C Bond Cleavage Mechanisms of Benzene on
Hematite (alpha-Fe2O3) Surfaces: A DFT Study
13:50-14:00 Chih-Heng Lee (S5-3)
National Tsing Hua University
A DFT Study of the Effect of Degrees of Inversion on the Electronic
Structure of Spinel NiCo2O4
14:00-14:05 Break

Session VI: Simulation of Molecular Properties (Chinese)

Chair: Prof. Chun-Chih Chang (PCCU)

14:05-14:15 Chun-Chuan Huang (S6-1)

National Taiwan University
A RAS-CISD-EOM Study of Singlet Fission in Covalently-linked
Oligoacene Dimers
14:15-14:25 Yu-Ju Huang (S6-2)
National Tsing Hua University
Metal Species, Size, and Support Effects on Hydrogen Spillover: A Dft
Study
14:25-14:35 Chu-I Yang (S6-3)
National Taiwan University
Atomic Uncertainty Quantifications in Molecular Property Predictions
via Graph Convolutional Neural Networks
14:35-14:40 Break

Session VII: Outstanding Young Researcher Workshop

Chair: Dr. Jer-Lai Kuo (AS)

14:40-14:55 Cheng-chau Chiu

National Sun Yat-sen University
年輕學者的奇幻漂流經驗

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 The General Meeting of T2CoMSA and 2021 Student Conference 
 

14:55-15:10 Chen-Hao Yeh

Feng Chia University
2009~2021，12 年理論計算歷程分享
15:10-15:25 Kuan-Yu Lin
National Taiwan University of Science and Technology
博班，改變的起點!?
15:25-15:35 General Discussions
15:35-15:40 Break

15:40-15:50 Concluding Remarks

15:50-16:30 The General Meeting of T2CoMSA and Award Announcement

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