Daily Program

Room 102

Time

Code

10:00-10:30

KG 2-1

Yi Wang, The Chinese University of Hong Kong

10:30-11:00

KG 2-2

Electrical Conductance of DNA/RNA: A Marker to Detect Intercalators, Oxidative Damage and Conformational Changes

Prabal Kumar Maiti, Indian Institute of Science

11:00-11:20

IG 2-1

Phase Separation in a Binary Colloidal Mixture by Quorum Sensing Activity

A. V. Anil Kumar, National Institute of Science Education and Research

11:20-11:40

IG 2-2

Computational Modeling of Polymer Membranes for Solvent Recovery

Qisong Xu, Agency for Science, Technology and Research (A*STAR)

11:40-12:00

IG 2-3

On Structural and Transport Properties of Confined Water in Functional Soft Materials Investigated by Using All-Atom MD Calculation with Self-Consistent Modeling Scheme

Yoshiki Ishii, Kitasato University

12:00-13:00

Lunch

Room 103

Time

Code

10:00-10:20

IG 3-1

Activation of Hydrogen Peroxide by Cobalt(II) Hexaaqua and Cysteine Complexes: Classical Fenton-like and Nonclassical Mechanisms

Hsing-Yin Chen, Kaohsiung Medical University

10:20-10:40

IG 3-2

PN³(P)Pincer Complexes: Cooperative Catalysis and Beyond

Kuo-Wei Huang, King Abdullah University of Science and Technology (KAUST)

10:40-11:00

IG 3-3

How Does Hydrogen Spillover Enhance the Activity for Ammonia Conversion? DFT Case Studies

Hsin-Yi Tiffany Chen, National Tsing Hua University

11:00-11:20

IG 3-4

Theoretical Understanding of Oxygen Evolution Reaction on Nickel Oxyhydroxide Based Catalysts

Hyeyoung Shin, Chungnam National University

11:20-11:40

IG 3-5

Electrochemical CO₂ Conversion into Platform Chemicals

Supawadee Namuangruk, National Nanotechnology Center (NANOTEC)

11:40-11:55

OG 3-1

Exploration of B-doped Graphyne Family as Efficient Metal-Free Catalyst for C-C Coupling

Klichchupong Dabsamut, Academia Sinica

12:00-13:00

Lunch

Room 101

Time

Code

13:00-13:30

KH 1-1

A Computational Molecular Technology for Complex Chemical Reaction Systems: Red Moon Approach

Masataka Nagaoka, Nagoya University

13:30-14:00

KH 1-2

Atomistic Simulations: A Strong Driving Force Behind Research in Thermodynamics

Jadran Vrabec, Technische Universität Berlin

14:00-14:20

IH 1-1

Effects of Chain Length on the Aggregate Structure of Perfluoroalkyl Oligomers

Tomoko Mizuguchi, Kyoto Institute of Technology

14:20-14:40

IH 1-2

Investigating Cluster Structural Features from Homogeneous Nucleation of Binary Mixtures of Water, n-Nonane, 1-Butanol, and Ammonia using Molecular Dynamics

Ricky Bendanillo Nellas, University of the Philippines Diliman

14:40-14:55

OH 1-1

Infrared Spectroscopy and Theoretical Structure Analyses of H⁺(Methanol)m(Ethanol)n Clusters for m + n = 4

Po-Jen Hsu, Academia Sinica

15:00-15:20

Coffee Break

Room 102

Time

Code

13:00-13:30

KH 2-1

Graph-based Machine Learning Enabled Catalysts Design

Sang Soo Han, Korea Institute of Science and Technology (KIST)

13:30-13:50

IH 2-1

Making Quantum Chemistry Compressive, Expressive and Parsimonious

Jun Yang, The University of Hong Kong

13:50-14:10

IH 2-2

Strategies to Enhance the Accuracy and Efficiency of Computational Thermochemistry

Junming Ho, University of New South Wales (UNSW Sydney)

14:10-14:30

IH 2-3

Quantum Electrodynamic Effects on Electron Transfer and Internal Conversion

Liang-Yan Hsu, Academia Sinica

15:00-15:20

Coffee Break

Room 103

Time

Code

13:00-13:30

KH 3-1

Hybrid Machine Learning Energy Model for Discovery of High-Capacity Lithium Graphite Intercalation Phase

Chun-Wei Pao, Academia Sinica

13:30-13:50

IH 3-1

Factors Governing Fast Ion Transport in Solids: Insights from Molecular Dynamics Simulations

Padma Kumar Padmanabhan, Indian Institute of Technology Guwahati

13:50-14:10

IH 3-2

First-principles Study on the Stabilization of Oxidized Lattice Oxygen for High-Energy Li-Rich Cathodes

Dong-Hwa Seo, Korea Advanced Institute of Science and Technology (KAIST)

14:10-14:30

IH 3-3

Simulation of Cathode Materials for Li- and Na-ion Batteries: from Electronic to Microscale

Payam Kaghazchi, Forschungszentrum Jülich

14:30-14:50

IH 3-4

Towards Improved All-Solid-State Batteries: A Multi-Scale Simulation of Cation Interdiffusion and Mechanical Failures at NASICON-Oxide/LiCoO₂ Interfaces

Hong-Kang Tian, National Cheng Kung University

15:00-15:20

Coffee Break