We conduct both computational and experimental studies on fluorescent dyes and sensors, in collaborations with many renowned scientists in this field.

We use both “bottom-up” and “top-down” approaches to systematically summarizing molecular design rules. In the “bottom-up” approach, we employ quantum chemical calculations and experimental characterizations to understand the molecular origins of a particular dye, before generalizing such knowledge to a wide range of compounds. In the “top-down” approach, we perform “data mining” in chemical databases and search patterns between molecular structures and their properties; subsequently, we validate these patterns using quantum chemical calculations, and thereby generate molecular design rules.

These rational molecular design rules enable us to develop novel fluorescent dyes and sensors with enhanced performance. A deep understanding of the structure-property relationships of fluorophores also permits us to reveal the photophysics and photochemistry of various fluorescent compounds.

Fluorophore Engineering

We develop new strategies to improve the performances (such as photostability, brightness, and environmental sensitivity) of organic fluorophores for bioimaging applications.

Selected Publications

  1. Descriptor ΔGC‐O Enables the Quantitative Design of Spontaneously Blinking Rhodamines for Live‐Cell Super‐Resolution Imaging”, Angewandte Chemie International Edition, 2020, 59, 20215–20223.
  2. Quantitative Design of Bright Fluorophores and AIEgens via the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT)”, Angewandte Chemie International Edition202059, 10160-10172.
  3. “Quaternary Piperazine-Substituted Rhodamines with Enhanced Brightness for Super-Resolution Imaging”, Journal of American Chemical Society, 2019, 141, 14491-14495.
  4. A H-Bond Strategy to Develop Acid-Resistant Photoswitchable Rhodamine Spirolactams for Super-Resolution Single-Molecule Localization Microscopy”, Chemical Science, 2019, 10, 4914-4922.
  5. Aziridinyl fluorophores demonstrate bright fluorescence and superior photostability through effectively inhibiting twisted intramolecular charge transfer”, Journal of American Chemical Society, 2016, 138, 6960-6963.

Fluorescent Probe Development

We develop fluorescent probes with improved properties, based on a deep understanding of their working mechanisms.

Selected Publications

  1. De novo strategy with engineering anti-Kasha/Kasha fluorophores enables reliable ratiometric quantification of biomolecules”, Nature Communications, 2020, 11, 793.
  2. Molecular Mechanism of Viscosity Sensitivity in BODIPY Rotors and Application to Motion-Based Fluorescent Sensors”, ACS Sensors, 2020, 5, 731-739.
  3. Ground-State Conformers Enable Bright Single-Fluorophore Ratiometric Thermometers with Positive Temperature Coefficients”, Materials Chemistry Frontiers, 2017, 1, 2383-2390.

Mechanisms and Insights

We explore new mechanisms to modulate luminescence output and bright new insights into existing mechanisms for the quantitative designs of functional fluorophores.

Selected Publications

  1. A General Descriptor ΔE Enables the Quantitative Development of Luminescent Materials based on Photoinduced Electron Transfer”, Journal of American Chemical Society, 2020, 142, 6777-6785.
  2. A Photoexcitation-Induced Twisted Intramolecular Charge Shuttle (TICS)”,  Angewandte Chemie International Edition, 2019, 58, 7073-7077.
  3. Rhodamine-Naphthalimide Demonstrated a Distinct Aggregation-Induced Emission Mechanism: Elimination of Dark-States via Dimer Interactions (EDDI)”, Chemical Communications, 2019, 55, 1446-1449.