Posters

P02 陳少定 Nadaraj Sathishkumar

Elucidating the Mechanism of Electrochemical CO₂ Reduction to CO and H₂O via Reverse Water-Gas Shift Reaction at the Ru(0001) Surface

P04 葉玠志 Chieh-Chih Yeh

Investigating the Reactions Of Na+-Tagged Hexuronic Acids via a Quantum Chemical and Microkinetics Approach

P06 黃文滔 Man Tou Wong

Simulations of Nonlinear Optical Responses in Condensed Phase: A Quantum Langevin Equation Approach

P07 郭浩宇 Hao-Yu Kuo

Automatic Interface for General Protein-Ligand Simulation in Molecular Dynamics

P08 吳沁騰 Chin-Teng Wu

Resolving Free Energy Pathway in Catalytic Reaction by Optimized Sampling Molecular Dynamics Simulation

P09 吳毓崇 Yu-Chung Wu

The Inhibition of Repolymerisation by Introducing Boron Acid in the Base Catalysed Depolymerisation Process of Lignin-a Computational Study

P10 梨阮明聰 Le Nguyen-Minh Thong

Thermodynamics of the Adsorption and Dissociation of Water on MOF-74

P11 耿浩鈞 Hao-Chun Ken

Use QM/MM MD to Study the Formation of Methyl Chloride with S-adenosyl methionine in SAM-dependent Halide Methyltransferase from Arabidopsis thaliana

P12 熊才誠 Tsai-Chen Hsiung

Range-Separated Fingerprints for Improved Molecular Representations

P13 馬元偉 Yuan-Wei Ma

Surface Catalyzed Aggregation Mediates Secondary Nucleation and Fibril Growth

P14 林彤祐 Tong-You Lin

Quantifying Morphological/Structural Features of Proline-Mediated Protein Aggregation using Multiple Structural Parameters

P15 王奕翔 Yi-Siang Wang

Off-Diagonal Spectral Density Derived from Machine Learning

P16 韓合勵 Muhammad Khari Secario

Enhanced Machine Learning Model for Electron Transfer Coupling Prediction of Polar System