Daniel Aranda

TL;DR: In this article, two polyhelicene frameworks consisting, from end-to-end, of 18 and 24 fused benzene rings were synthesized and the latter exhibits the largest electronic circular dichroism in the visible spectrum of any molecule.

TL;DR: A general mixed quantum classical method that couples classical Molecular Dynamics and vibronic models to compute the shape of electronic spectra of flexible molecules in condensed phase without, in principle, any phenomenological broadening is presented.

TL;DR: The photochemical decomposition of 4-methoxyphenyl azide is investigated using multiconfigurational second-order perturbation theory (MS-CASPT2) and the calculated spectra suggest that the only two species which would be observed in the gas phase experiments are the triplet nitrene plus 4,4'-dimethoxyazobenzene.

TL;DR: In this article, the authors proposed a protocol for quantum dynamics (QD) calculations, which is based on a parameterisation of Linear Vibronic Coupling (LVC) Hamiltonians with Time Dependent (TD-DFT), and exploits the latest developments in multiconfigurational TD-Hartree methods for an effective wave packet propagation.

TL;DR: Hexahelicene as discussed by the authors is a prototype of an extended π-conjugated system with axial chirality, and its absorption (ABS) and electronic circular dichroism spectra show vibronic features and strong nonadiaba...