Marco Garavelli

TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.

TL;DR: Ultrafast optical spectroscopy with sub-20-fs time resolution and spectral coverage from the visible to the near-infrared allows us to follow the dynamics leading to the conical intersection in rhodopsin isomerization and finds excellent agreement between the experimental observations and molecular dynamics calculations that involve a true electronic state crossing.

TL;DR: The results indicate that the S(1) state decay involves mainly the torsion route and that the inversion mechanism may play a role only if the molecule is excited with an excess energy of at least 25 kcal/mol with respect to the S (1) minimum of the E isomer.

TL;DR: Results from ab initio multiconfigurational second-order perturbation theory support a two-state, two-mode model of the photoisomerization that constitutes a substantial revision of the previously proposed models.

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.