Theory and simulation of the ultrafast double-bond isomerization of biological chromophores

S Gozem, HL Luk, I Schapiro, M Olivucci - Chemical reviews, 2017 - ACS Publications
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents

LA Baker, B Marchetti, TNV Karsili… - Chemical Society …, 2017 - pubs.rsc.org
Evolution has ensured that plants and animals have developed effective protection
mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR) …

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

F Aquilante, J Autschbach, RK Carlson, LF Chibotaru… - 2016 - Wiley Online Library
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin

R Palombo, L Barneschi, L Pedraza-González… - Nature …, 2022 - nature.com
The understanding of how the rhodopsin sequence can be modified to exactly modulate the
spectroscopic properties of its retinal chromophore, is a prerequisite for the rational design …

Unified model for photophysical and electro-optical properties of green fluorescent proteins

CY Lin, MG Romei, LM Oltrogge… - Journal of the …, 2019 - ACS Publications
Green fluorescent proteins (GFPs) have become indispensable imaging and optogenetic
tools. Their absorption and emission properties can be optimized for specific applications …

Effect of charge-transfer enhancement on the efficiency and rotary mechanism of an oxindole-based molecular motor

DRS Pooler, R Pierron, S Crespi, R Costil, L Pfeifer… - Chemical …, 2021 - pubs.rsc.org
Harvesting energy and converting it into mechanical motion forms the basis for both natural
and artificial molecular motors. Overcrowded alkene-based light-driven rotary motors are …

Computational design of a family of light-driven rotary molecular motors with improved quantum efficiency

A Nikiforov, JA Gamez, W Thiel… - The Journal of Physical …, 2016 - ACS Publications
Two new light-driven molecular rotary motors based on the N-alkylated indanylidene
benzopyrrole frameworks are proposed and studied using quantum chemical calculations …

Photoelectron Spectroscopy of Oppositely Charged Molecular Switches in the Aqueous Phase: Theory and Experiment

E Ikonnikov, M Paolino, JC Garcia-Alvarez… - The Journal of …, 2023 - ACS Publications
XUV photoelectron spectroscopy (XPS) is a powerful method for investigating the electronic
structures of molecules. However, the correct interpretation of results in the condensed …

Using computational chemistry to design Ru photosensitizers with directional charge transfer

M Jaeger, L Freitag, L Gonzalez - Coordination Chemistry Reviews, 2015 - Elsevier
Recent developments in computational chemistry offer an attractive opportunity to design
new photosensitizers with suitable properties. A number of theoretical techniques can be …

Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor

I Schapiro, M Gueye, M Paolino, S Fusi… - Photochemical & …, 2019 - Springer
A molecular motor potentially performing a continuous unidirectional rotation is studied by a
multidisciplinary approach including organic synthesis, transient spectroscopy and excited …