Fernando Bernardi

TL;DR: In this article, the minimum energy path for photoisomerization of the minimal retinal protonated Shiff base model tZt-penta-3,5-dieniminium cation (cis-C5H6NH2+) is computed using MC−SCF and multireference Moller−Plesset methods.

TL;DR: The photoisomerization of the 11-cis-retinal-protonated Schiff base PSB11 (the chromophore of rhodopsin) to its all-trans isomer (PSBT) is the primary event of vision.

TL;DR: This work investigates the capability of time-dependent density functional response theory to describe excited state potential energy surfaces of conjugated organic molecules and compares results to experimental and ab initio data to attain a critical analysis of common problems concerning charge transfer and long range (nondynamic) correlation effects.

TL;DR: In this article, it was shown that the photochemical decay channel corresponds to a conical intersection point and plays the central role in mechanistic photochemistry, and its mechanistic implications for 3 illustrative types of photochemical reactions (2+2 cycloadditions, polyene electrocyclizatiotsomerisation, and the di-x-methane rearrangement).

TL;DR: In this article, the S1 relaxation dynamics of azulene from its Franck−Condon structure are modeled semiclassically using a hybrid quantum-mechanical/force-field potential (MMVB) which reproduces the structure of the ab initio CASSCF potential energy surface.