Program

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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

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

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

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

Prof. Jyh-Chiang Jiang (T²CoMSA Chairman)

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