Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory
Helen S. Clifford, Aniruddha Seal, Laura Gagliardi · 2026
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Description
Helen S. Clifford, Aniruddha Seal, and Laura Gagliardi test a new simulation method for light-driven proton jumps in a 2026 study. Excited molecules rearrange bonds in trillionths of a second, and models must stay accurate yet fast. Linearized pair-density functional theory is assessed as that middle path.
Simulations followed 10-hydroxybenzo[h]quinoline, a standard test molecule that moves a proton after absorbing light. The method placed the jump at 16 femtoseconds, matching the latest fluorescence experiments closely as reported. Path analysis showed the proton itself driving the move. Strong agreement suggests the method can handle broader light-driven chemistry in dynamics studies.
Catalog record
| CREATOR | Helen S. Clifford, Aniruddha Seal, Laura Gagliardi |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 32885 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |