List of works - Antonio Francés-Monerris

A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media

scientific article

A Series of Ultra-Efficient Blue Borane Fluorophores

scientific article published on 09 November 2020

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

scientific article published on 05 June 2019

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).

scientific article published in December 2015

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

scientific article published on 18 September 2018

Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen

scientific article published on 17 July 2019

Experimental and Theoretical Study on the Cycloreversion of a Nucleobase-Derived Azetidine by Photoinduced Electron Transfer

scientific article published on 11 September 2018

Experimental and theoretical studies on thymine photodimerization mediated by oxidatively generated DNA lesions and epigenetic intermediates

scientific article published on 10 November 2020

Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment

scientific article published on 17 October 2019

Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes

scientific article published on 05 April 2019

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

scientific article published on 06 July 2020

Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties

scientific article published on 31 May 2019

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

scientific article published on 20 January 2017

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles

scientific article

Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates

scientific article published on 13 December 2016

Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

scientific article published on 29 October 2020

Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus

scientific article published in 2022

Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere

scientific article published on 23 November 2020

Photochromic System among Boron Hydrides: The Hawthorne Rearrangement

scientific article published on 03 October 2019

Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury

scientific article published on 12 December 2019

Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates

scientific article published on 02 April 2020

Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.

scientific article published on 13 September 2017

Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides

scientific article published on 15 January 2018

Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces

scientific article published on 31 July 2018

Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry

Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands

scientific article published on 21 October 2020

Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties

scientific article published on 17 December 2020

Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry

scientific article published on 01 February 2020

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

scientific article published on 25 July 2019

List of works by Antonio Francés-Monerris