Toward luminescent iron complexes: unravelling the photophysics by computing potential energy surfaces

A Francés‐Monerris, PC Gros, X Assfeld… - …, 2019 - Wiley Online Library
Due to its high societal impact, the replacement of precious metals used in technological
devices by more abundant and eco‐friendly metals, such as iron, has stimulated significant …

Photodynamic treatment of multidrug-resistant bacterial infection using indium phosphide quantum dots

I Lee, J Moon, H Lee, S Koh, GM Kim, L Gauthé… - Biomaterials …, 2022 - pubs.rsc.org
Infections caused by multidrug-resistant (MDR) bacteria pose an impending threat to
humanity, as the evolution of MDR bacteria outpaces the development of effective …

Spatial and temporal resolution of the oxygen-independent photoinduced DNA interstrand cross-linking by a nitroimidazole derivative

AMA Abdelgawwad, A Monari, I Tuñón… - Journal of Chemical …, 2022 - ACS Publications
DNA damage is ubiquitous in nature and is at the basis of emergent treatments such as
photodynamic therapy, which is based on the activation of highly oxidative reactive oxygen …

Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning

L Cerdán, D Roca-Sanjuán - Journal of Chemical Theory and …, 2022 - ACS Publications
The theoretical prediction of molecular electronic spectra by means of quantum mechanical
(QM) computations is fundamental to gain a deep insight into many photophysical and …

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution …

A Borrego-Sánchez, M Zemmouche… - Journal of Chemical …, 2021 - ACS Publications
Theoretical determinations of absorption cross sections (σ) in the gas phase and molar
extinction coefficients (ε) in condensed phases (water solution, interfaces or surfaces …

Ultrafast twisting of the indoline donor unit utilized in solar cell dyes: experimental and theoretical studies

AM El-Zohry, D Roca-Sanjuan… - The Journal of Physical …, 2015 - ACS Publications
Previous time-resolved measurements on D149, the most-studied dye of the indoline family,
had shown a fast time-component of 20–40 ps that had tentatively been attributed to …

Dual-platination and induced oxidation of uridine by a photoactivatable diazido Pt (IV) anticancer prodrug

F Gao, J Zhang, X Wu, Y Zhao, F Wang, K Wu - Dalton Transactions, 2022 - pubs.rsc.org
Photoactivatable Pt (IV) anticancer prodrug trans, trans, trans-[Pt (N3) 2 (OH) 2 (pyridine)
2](1) has been shown to bind to and induce oxidation of all four DNA nucleobases. Herein …

Mechanism of the OH radical addition to adenine from quantum-chemistry determinations of reaction paths and spectroscopic tracking of the intermediates

A Francés-Monerris, M Merchán… - The Journal of Organic …, 2017 - ACS Publications
The OH radical is a well-known mediator in the oxidation of biological structures like DNA.
Over the past decades, the precise events taking place after reaction of DNA nucleobases …

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by …

A Francés-Monerris, J Segarra-Martí… - The Journal of …, 2015 - pubs.aip.org
Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material
can interact with DNA/RNA nucleobases yielding transient-anion species which undergo …

Theoretical Study on the Photo-Oxidation and Photoreduction of an Azetidine Derivative as a Model of DNA Repair

M Navarrete-Miguel, A Francés-Monerris, MA Miranda… - Molecules, 2021 - mdpi.com
Photocycloreversion plays a central role in the study of the repair of DNA lesions, reverting
them into the original pyrimidine nucleobases. Particularly, among the proposed …