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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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-A_BN1-SI.zip
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 48.7 MB - MD5: f897bc59a47820dc3425a3809d32d404
Case_Study_B_BODIPY_Benchmarking.zip
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 734.4 MB - MD5: f2ee0bcdc2a8ec12979267813e07872c
Case_Study_BN-1_Manuscript.zip
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 64.1 MB - MD5: 1e4d763d87f748f53051338db3e148b1
Case_Study_C_Rhodamine.zip
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 50.4 MB - MD5: 9f860931f347d885a31233d71df0ab96
Explicit_Solvation.zip
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 62.5 MB - MD5: 2cea1051826c7e4093d44e6ce20fbfbb
Scripts_and_GaussianStepMaker.zip
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
ZIP Archive - 38.5 MB - MD5: a961238bb34d2aa368b67f64cd87a07f
Supplementary Video 10.mov
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Quicktime Video - 63.1 MB - MD5: 1d196356ba9b2c13f900aeedd3f3f45f
Supplementary Video 11.mov
Feb 7, 2026 - A Computational Protocol for Uncovering Photoinduced Electron Transfer Mechanisms in Fluorescent Molecules
Quicktime Video - 69.0 MB - MD5: 747e83e9d39ff4f2a1deb8687b730701
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