QCEXVAL

List of QCEXVAL publications in 2021:

“Photochemistry of HOSO2 and SO3 and Implications for the Production of Sulfuric Acid”
Javier Carmona-García, Tarek Trabelsi, Antonio Francés-Monerris, Carlos A. Cuevas,  Alfonso Saiz-Lopez, Daniel Roca-Sanjuán and Joseph S. Francisco
Journal of the Americal Chemical Society (2021), Vol. 143, 18794-18802
“Light-Induced On/Off Switching of the Surfactant Character of the o-Cobaltabis(dicarbollide) Anion with No Covalent Bond Alteration”
Abdelazim M. A. Abdelgawwad, Jewel Ann Maria Xavier, Daniel Roca-Sanjuán, Clara Viñas, Francesc Teixidor and Antonio Francés-Monerris
Angewandte Chemie International Edition (2021), Vol. 60
“Building a Functionalizable, Potent Chemiluminescent Agent: A Rational Design Study on 6,8-Substituted Luminol Derivatives”
Theodoros Mikroulis, M. Consuelo Cuquerella, Angelo Giussani, Anna Pantelia, Gemma M Rodríguez-Muñiz, Georgios Rotas, Daniel Roca-Sanjuán, Miguel A. Miranda and Georgios C. Vougioukalakis
The Journal of Organic Chemistry (2021), Vol. 86, 11388-11398
“Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical”
Javier Carmona-García, Antonio Francés-Monerris, Carlos A. Cuevas, Tarek Trabelsi, Alfonso Saiz-Lopez, Joseph S. Francisco and Daniel Roca-Sanjuán
Journal of the Americal Chemical Society (2021), Vol. 143, 10836-10841
“Theoretical Study on the Photo-Oxidation and Photoreduction of an Azetidine Derivative as a Model of DNA Repair”
Miriam Navarrete-Miguel, Antonio Francés-Monerris, Miguel A. Miranda, Virginie Lhiaubet-Vallet and Daniel Roca-Sanjuán
Molecules (2021), Vol. 26, 2911
“Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface”
Ana Borrego-Sánchez, Madjid Zemmouche, Javier Carmona-García, Antonio Francés-Monerris, Pep Mulet, Isabelle Navizet and Daniel Roca-Sanjuán
Journal of Chemical Theory and Computation (2021), Vol. 17, 3571-3582
“Luminescence in Crystalline Organic Materials: From Molecules to Molecular Solids”
Johannes Gierschner, Junqing Shi, Begoña Milián‐Medina, Daniel Roca‐Sanjuán, Shinto Varghese and SooYoung Park
Advanced Optical Materials (2021), 2002251

List of QCEXVAL publications in 2020:

Graphical abstract: On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution“On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution” Ana Borrego-Sánchez, Angelo Giussani, Mercedes Rubio and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2020), Vol. 22, 27617 – 27625Journal cover: Front cover
“A Series of Ultra-Efficient Blue Borane Fluorophores” Jonathan Bould, Kamil Lang, Kaplan Kirakci, Luis Cerdán, Daniel Roca-Sanjuán, Antonio Francés-Monerris, William Clegg, Paul G. Waddell, Marcel Fuciman, Tomáš Polívka and Michael G. S. Londesborough Inorganic Chemistry (2020), Vol. 59, 17058 – 17070
“Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere” Alfonso Saiz-Lopez, Oleg Travnikov, Jeroen E. Sonke, Colin P. Thackray, Daniel J. Jacob, Javier Carmona-García, Antonio Francés-Monerris, Daniel Roca-Sanjuán, A. Ulises Acuña, Juan Z. Dávalos, Carlos A. Cuevas, Martin Jiskra, Feiyue Wang, Johannes Bieser, John M. C. Plane and Joseph S. Francisco Proceedings of the National Academy of Sciences (2020), Vol. 117, 30949 – 30956
“Regiochemical memory in the adiabatic photolysis of thymine-derived oxetanes. A combined ultrafast spectroscopic and CASSCF/CASPT2 computational study” Alejandro Blasco-Brusola, Miriam Navarrete-Miguel, Angelo Giussani, Daniel Roca-Sanjuán, Ignacio Vayá and Miguel A. Miranda Physical Chemistry Chemical Physics (2020), Vol. 22, 20037 – 20042
“Characterization of the locally excited and charge‐transfer states of the anticancer drug lapatinib by ultrafast spectroscopy and computational studies” Ignacio Vayá, Inmaculada Andreu, Emilio Lence, Concepción González-Bello, M. Consuelo Cuquerella, Miriam Navarrete-Miguel, Daniel Roca-Sanjuán and Miguel A. Miranda Chemistry – A European Journal (2020), Vol. 26, 15922 – 15930
“Unveiling the role of upper excited electronic states in the photochemistry and laser performance of anti-B18H22 Luis Cerdán, Antonio Francés-Monerris, Daniel Roca-Sanjuán, Jonathan Bould, Jiří Dolanský, Marcel Fuciman and Michael G. S. Londesborough Journal of Materials Chemistry C (2020), Vol. 8, 12806 – 12818
“Photodissociation Mechanisms of Major Mercury (II) Species in the Atmospheric Chemical Cycle of Mercury” Antonio Francés-Monerris, Javier Carmona-García, A. Ulises Acuña, Juan Z. Dávalos, Carlos A. Cuevas, Douglas E. Kinnison, Joseph S. Francisco, Alfonso Saiz-Lopez and Daniel Roca-Sanjuán Angewandte Chemie International Edition (2020), Vol. 59, 7605 – 7610

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