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


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