Program             Program Book      Poster Session

Previous Conferences  www.t2comsa.tw/seminar/ 

09:00~          Registration

09:30-09:40 Opening Remarks

                     Prof. Ming-Kang Tsai (NTNU)

                     Prof. Jyh-Chiang Jiang (T2CoMSA Chairman)

Session I:

Emerging materials and biological systems characterizations (I)

Chair: Prof. Cheng-Chau Chiu (NSYSU)

09:40-09:55 Shih-Huang Pan (潘仕桓)

National Taiwan University of Science and Technology

    Synergistic dual electrolyte additives for fluoride rich solid-electrolyte interface on Li metal anode surface: Mechanistic       understanding of electrolyte decomposition

09:55-10:10 Chen-Cheng Liao (廖振成)
    National Taiwan Normal University
                     Carbon-Carbon Bond Formation via Single Cu Atom on a Pd (111) Surface: A Computational Study of Electrochemical CO 

                     Reduction

10:10-10:25 Liang-Ting Wu (吳亮廷)

                    National Taiwan University of Science and Technology

                    A Computational Study on Design and Interfacial Degradation of Solid-State Polymer Electrolytes for Anode-Free Lithium Metal 

                   Batteries

10:25-10:40 Dinesh Kumar Dhanthala Chittibabu (陳德納)
                    Chung Yuan Christian University
                    Single-Atom Metal Anchored Penta-Graphene for Highly Efficient and Selective Electroreduction of Nitrogen into Ammonia

10:40-11:00 Break & Group Photo

Session II: Emerging materials and biological systems characterizations (II)

Chair: Prof. Chen-Hao Yeh (FCU)

11:00-11:15 Chih-Heng Lee (李知恆)

                     National Tsing Hua University

                     Descriptors Development for Nitrogen Solution Energy Prediction of N-Doped High Entropy Alloy: A DFT Study

11:15-11:30 Huu Trong Phan (潘有重)
                    Academia Sinica
                    A neural network potential assisted first-principle exploration of the structure of mono-saccharides

11:30-11:45 Shang-Wei Lin (林尚緯)

                     Fu Jen Catholic University

                     Probing the Self-assembly of Metal-Organic Framework by Molecular Dynamics Simulation

11:45-12:15 The General Meeting of Taiwan Theoretical and Computational Molecular Sciences Association (T2CoMSA) 第四屆第一次會員大會

12:15-13:30 Lunch Break

                     (12:45 - 13:30第四屆第一次理監事聯席會議)

13:30-14:50 Poster Session

Session III: Emerging materials and biological systems characterizations (III)

Chair: Prof. Ming-Kang Tsai (NTNU)

14:50-15:05 Cao Hieu Dong (同高孝)

                     Academic Sinica

                     Exploring energy landscape of neutral and protonated di-, tri- and tetra-glycine with assistance of neural network potentials

15:05-15:20 Yun-Chu Chou (周芸楚)

                      Tamkang University

                      Temperature-Dependent Behavior of Tryptophan Fluorescence in Bovine Serum Albumin: Insights from Computational Modeling

15:20-15:35 Kuan-Hsuan Su (蘇冠璇)

                     Fu Jen Catholic University

                     Excited-state proton transfer reaction catalyzed by long-range hydrogen-bond relay

15:35-15:50 Break

Session IV: Interdisciplinary Computational Modeling (Talks in Mandarin)

Chair: Prof. Chun-Chih Chang (PCCU)

15:50-16:05 Tzu-Hang Lee (李慈航)

                     National Tsing Hua University

                     Inverse design of ligands using a deep generative model semi-supervised by a data-driven ligand field strength metric

16:05-16:20 Weng-Kent Chan (陳永健)

                    National Tsing Hua University

                    A DFT study: Exploring the induction of ferromagnetism in MoS2 2D materials

16:20-16:35 Chen-Hao Lu  (呂承儫)

                     National Taiwan Normal University

                     A chemical view of the bulk edge correspondence of the graphene nanoribbons in the Clar’s sextet perspective

16:35-17:20 Award Ceremony and Closing Remarks

                     New T2CoMSA Chairman