Xiaogang LIU

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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1 to 10 of 48 Results

Case_Study_0_BN-1_Manuscript.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 3.4 GB - MD5: 5efe0e8485b56b5f33f2eb5db17830c8 Main manuscript dataset containing naphthalimide conformers, Gaussian calculations, conformational searches, scheduler files, and analysis workbooks.
Case_Study_A_BN1-SI.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 48.7 MB - MD5: 2c273b3b289794db250d92e08b417d5e Case Study A dataset containing locally excited (LE) and charge/electron-transfer (CT/ET) calculations performed using M06-2X. Comparison with the ωB97X-D results reported in the main text enables assessment of functional dependence. Despite small numerical differences, the relat...
Case_Study_B_BODIPY_Benchmarking.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 734.4 MB - MD5: 3af8811e82af72ec743e3c5e02c56dda BODIPY–aniline benchmarking calculations comparing density functionals, basis sets, and mixed-functional workflows.
Case_Study_C_Rhodamine.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 50.4 MB - MD5: 5f99e912d77611b6b3e23b18c120b776 Si-rhodamine calculations covering locally excited and charge-transfer states, with outputs and formatted checkpoint files.
Explicit_Solvation.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 62.5 MB - MD5: 8317f42dbf78189c5922543538ab98d2 BODIPY calculations examining the effects of zero, one, or two explicit water molecules alongside implicit ethanol solvation.
README (Datasets and Scripts).md Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules Markdown Text - 11.4 KB - MD5: 1312c7f457b6d56378337cc3c619a848 This README describes a 12.4 GB computational dataset supporting photoinduced electron-transfer analysis across BN-1, BODIPY, and Si-rhodamine case studies. It outlines the calculation files, computational methods, folder and filename conventions, benchmarking and solvation datas...
Scripts_and_GaussianStepMaker.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 38.5 MB - MD5: 288b763726c10df2ee96964e8b96d457 Python analysis utilities and the Gaussian calculation-step generator software package.
Video_Recordings_AllVideos.zip Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules ZIP Archive - 847.4 MB - MD5: 8fd460a25ce2f1609e70b9e23582d8eb This ZIP archive contains all video tutorials accompanying the protocol and enables users to download the complete collection at once. Each tutorial is also available separately for users who wish to download individual videos.
PET_calculations.zip May 26, 2026 - Replication Data for: A general strategy towards multicolor fluorogenic peptides for wash-free bioassays ZIP Archive - 1.7 GB - MD5: 541c237565ec1a37d5552216afb3811f The `PET_calculations` folder contains Gaussian output files used to evaluate photoinduced electron transfer (PET) behavior in dye-Trp systems. The calculations are organized by solvent/environment, compound, and electronic state, including ground-state, locally excited-state, an...
TICT_calculations.zip May 26, 2026 - Replication Data for: A general strategy towards multicolor fluorogenic peptides for wash-free bioassays ZIP Archive - 634.2 MB - MD5: ffb2fe4dd8600316c8f297f15d1a11ad The `TICT_calculations` folder contains Gaussian calculation files used to examine twisted intramolecular charge-transfer (TICT) behavior for compounds 10 and 14. The deposited data include ground-state and excited-state optimized structures, TICT/dihedral rotation scans, refined...

Case_Study_0_BN-1_Manuscript.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 3.4 GB -

Main manuscript dataset containing naphthalimide conformers, Gaussian calculations, conformational searches, scheduler files, and analysis workbooks.

Case_Study_A_BN1-SI.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 48.7 MB -

Case Study A dataset containing locally excited (LE) and charge/electron-transfer (CT/ET) calculations performed using M06-2X. Comparison with the ωB97X-D results reported in the main text enables assessment of functional dependence. Despite small numerical differences, the relat...

Case_Study_B_BODIPY_Benchmarking.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 734.4 MB -

BODIPY–aniline benchmarking calculations comparing density functionals, basis sets, and mixed-functional workflows.

Case_Study_C_Rhodamine.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 50.4 MB -

Si-rhodamine calculations covering locally excited and charge-transfer states, with outputs and formatted checkpoint files.

Explicit_Solvation.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 62.5 MB -

BODIPY calculations examining the effects of zero, one, or two explicit water molecules alongside implicit ethanol solvation.

README (Datasets and Scripts).md

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

Markdown Text - 11.4 KB -

This README describes a 12.4 GB computational dataset supporting photoinduced electron-transfer analysis across BN-1, BODIPY, and Si-rhodamine case studies. It outlines the calculation files, computational methods, folder and filename conventions, benchmarking and solvation datas...

Scripts_and_GaussianStepMaker.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 38.5 MB -

Python analysis utilities and the Gaussian calculation-step generator software package.

Video_Recordings_AllVideos.zip

Jun 29, 2026 - A Computational Workflow for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules

ZIP Archive - 847.4 MB -

This ZIP archive contains all video tutorials accompanying the protocol and enables users to download the complete collection at once. Each tutorial is also available separately for users who wish to download individual videos.

PET_calculations.zip

May 26, 2026 - Replication Data for: A general strategy towards multicolor fluorogenic peptides for wash-free bioassays

ZIP Archive - 1.7 GB -

The `PET_calculations` folder contains Gaussian output files used to evaluate photoinduced electron transfer (PET) behavior in dye-Trp systems. The calculations are organized by solvent/environment, compound, and electronic state, including ground-state, locally excited-state, an...

TICT_calculations.zip

May 26, 2026 - Replication Data for: A general strategy towards multicolor fluorogenic peptides for wash-free bioassays

ZIP Archive - 634.2 MB -

The `TICT_calculations` folder contains Gaussian calculation files used to examine twisted intramolecular charge-transfer (TICT) behavior for compounds 10 and 14. The deposited data include ground-state and excited-state optimized structures, TICT/dihedral rotation scans, refined...

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