List of QCEXVAL publications in 2021:
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“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 |
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“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, 25753-25757 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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), Vol. 9, 2002251 |
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