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My research explores the intricate structure-property relationships of organic dyes to enhance their performance in diverse applications such as bioimaging, biosensing, therapeutic interventions, and photocatalysis. At the core of our work is computational modeling, which we use independently and in collaboration with synthetic chemists to systematically analyze these relationships and establish rational design principles for specific functional requirements.

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A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Feb 7, 2026
Liu, Xiaogang, 2026, "A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules", https://doi.org/10.21979/N9/EQVGHF, DR-NTU (Data), V1
Dataset Description This dataset contains computational data, scripts, and instructional materials for the computational modelling of photoinduced electron transfer (PET) mechanisms in fluorescent molecules. The collection is intended to support transparency, reproducibility, and...
Computational Data of Wash-Free Bioimaging Review
Dec 19, 2025
Liu, Xiaogang, 2025, "Computational Data of Wash-Free Bioimaging Review", https://doi.org/10.21979/N9/UNEWBM, DR-NTU (Data), V1
The electronic structures and excited-state properties were derived using computational data obtained from density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. All computational studies were conducted using Gaussian 16 software. The...
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