Research topics:

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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31 to 40 of 51 Results
Supplementary Video 9.mov
Feb 7, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Quicktime Video - 30.8 MB - MD5: 0f95965f03ea56694cb2047960a538ff
Supplementary Video A How_to_Submit_Cals_On_HPC.mov
Feb 7, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Quicktime Video - 103.9 MB - MD5: 010e371e8b6d21ab8308c779833da9d2
Supplementary Video B HPC_vs_Local_Machine.mov
Feb 7, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Quicktime Video - 48.8 MB - MD5: 3c0c0c2b777f14d5ff07ebec81e0b3bc
Supplementary Video C Input_Generator_Video.mov
Feb 7, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Quicktime Video - 89.7 MB - MD5: 0a8d9d629c8c8265220b356aea044704
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...
01NBDNHMe_m062x-2.fchk
Dec 19, 2025 - Computational Data of Wash-Free Bioimaging Review
Unknown - 2.3 MB - MD5: 21a826c26f382650f49709402d89f010
Formatted checkpoint file for the geometry optimization of an NBD dye with a strong donor (-NHCH3)
01NBDNHMe_m062x-2.log
Dec 19, 2025 - Computational Data of Wash-Free Bioimaging Review
Plain Text - 4.8 MB - MD5: 58b3066298d42d303c4acc7a081d29cb
Log file for the geometry optimization of an NBD dye with a strong donor (-NHCH3)
01NBDOMe_m062x-2.fchk
Dec 19, 2025 - Computational Data of Wash-Free Bioimaging Review
Unknown - 2.2 MB - MD5: e48fd008526a3e7b669f92c75c77f3e6
Formatted checkpoint file for the geometry optimization of an NBD dye with a weak donor (-OCH3)
01NBDOMe_m062x-2.log
Dec 19, 2025 - Computational Data of Wash-Free Bioimaging Review
Plain Text - 4.6 MB - MD5: b6c1c30153013bfb233363ecb781cc01
Log file for the geometry optimization of an NBD dye with a weak donor (-OCH3)
01Tz-1_m062x_H2O-2.fchk
Dec 19, 2025 - Computational Data of Wash-Free Bioimaging Review
Unknown - 8.2 MB - MD5: ac5a90b00af635651d1861439bd7892c
Formatted checkpoint file for the geometry optimization of a tetrazine-based probe before the bioorthogonal reaction.
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