| 09:00 - 09:30 | Registration |
| 09:30 - 09:40 | Opening: Kaito Takahashi |
| Session Chair : Jer-Lai Kuo | |
| 09:40 - 10:10 |
Supawadee Namuangruk DFT investigation of H2S Desulfurization on Anatase TiO2(001) Surface |
| 10:10 - 10:20 |
Jyh-Chiang Jiang Computational Chemistry in Heterogeneous Catalysis: from Elucidation to Prediction |
| 10:20 - 10:30 |
Ming-Kang Tsai Multi-perspective Modeling of Computational Inorganic Chemistry |
| 10:30 - 11:00 | Break & Group photo |
| Session Chair : Yuan-Chung Cheng | |
| 11:00 - 11:30 |
Siriporn Jungsuttiwong Mechanistic Study of CO oxidation by N2O over Ag7Au6 Cluster investigated by DFT methods |
| 11:30 - 11:40 |
Michitoshi Hayashi The effect of intermolecular interactions on mixing of intermolecular and intramolecular vibrations: Terahertz spectroscopy and solid-state density functional theory |
| 11:40 - 11:50 |
Jeng-Da Chai Frontiers in Density Functional Theory and Their Applications to Novel Nanomaterials |
| 11:50 - 12:20 |
Worasak Sukkabot Atomistic tight-binding theory in semiconductor nanostructures |
| 12:20 - 13:30 | Lunch |
| Session Chair : Jen-Shiang Yu | |
| 13:30 - 14:00 |
Thanyada Rungrotmongkol Glycan Receptor and Drug Binding into Viral Influenza Neuraminidases: A Molecular Dynamics Study |
| 14:00 - 14:10 |
Jung-Hsin Lin Harnessing Structures and Dynamics of Biomolecules for Polypharmacology-Guided Computational Drug Design |
| 14:10 - 14:20 |
Ying-Chieh Sun Computer Simulation of Protein-ligand Complexes: MD and Docking Simulations |
| 14:20 - 14:30 |
Lee-Wei Yang How does water help bend the dsDNA? |
| 14:30 - 14:40 |
Hsiao-Ching Yang Probing Water Microsolvation Dynamics for Understanding of Enzymatic Biosynthesis |
| 14:40 - 15:00 | Break |
| Session Chair : Kaito Takahashi | |
| 15:00 - 15:30 |
Phornphimon Maitarad Photoassisted Nitrous Oxide Decomposition over Water Interfaced Oxotitanium Porphyrin: A Theoretical Study |
| 15:30 - 15:40 |
Elise Yu-Tzu Li Molecular Engineering for Optoelectronics from First-Principles |
| 15:40 - 15:50 |
Chao-Ping Hsu Electronic coupling and rates for Singlet Fission |
| 15:50 - 16:00 | Break |
| 16:00 - 16:30 |
Nawee Kungwan Excited State Proton Transfer (ESPT): Theoretical Study on Principal Photophysics of New Chromophores, Fluorescent Molecular Probes and Luminescent Materials |
| 16:30 - 17:00 |
Hsi-Ya Chang NCHC’s New Peta Machine |
| 17:00 - 18:00 | Poster and informal discussion |
| 18:30 | Banquet |
The poster board size is 85cmx120cm (WIDTH x HEIGHT).
Thumbtacks/tape will be available onsite for mounting the displays.
| No | Name | Title |
| 1 | Jung-Hsing Lin | Harnessing Structures and Dynamics of Biomolecules for Polypharmacology-Guided Computational Drug Design |
| 2 | Ying-Chieh Sun | Computer Simulation of Protein-ligand Complexes: MD and Docking Simulations |
| 3 | Lee-Wei Yang | How does water help bend the dsDNA? |
| 4 | Hsiao-Ching Yang | Probing Water Microsolvation Dynamics for Understanding of Enzymatic Biosynthesis |
| 5 | Jen-Shiang Yu | Mechanistic Study of S-Sulfhydration via Sulfur-Atom Transfer in Sulfurtransferases |
| 6 | Jyh-Chiang Jiang | Computational Chemistry in Heterogeneous Catalysis: from Elucidation to Prediction |
| 7 | Ming-Kang Tsai | Multi-perspective Modeling of Computational Inorganic Chemistry |
| 8 | Jeng-Da Chai | Frontiers in Density Functional Theory and Their Applications to Novel Nanomaterials |
| 9 | Michitoshi Hayashi | The effect of intermolecular interactions on mixing of intermolecular and intramolecular vibrations: Terahertz spectroscopy and solid-state density functional theory |
| 10 | Jer-Lai Kuo | DFT Studies on Metal Dihalide Monolayers: Trends in Stability, Geometry, and Electronic Structure |
| 11 | Hsin-Yi Liao | Infrared Identification of Proton-bound Nitrogen Dimers (N2‑H-N2)+ and (N2-D-N2)+ in Solid para-Hydrogen |
| 12 | Yuan-Chung Cheng | Network Analysis of Energy Transfer Dynamics in Complex Photosynthetic Systems |
| 13 | Elise Yu-Tzu Li | Molecular Engineering for Optoelectronics from First-Principles |
| 14 | Chao-Ping Hsu | Electronic coupling and rates for Singlet Fission |
| 15 | Kaito Takahashi | UV Absorption Spectra of Criegee Intermediates |