List of QCEXVAL publications in 2017:
 |
“Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetane and 1,2-dioxetanone” Felipe A. Augusto, Antonio Francés-Monerris, Ignacio Fdez. Galván, Daniel Roca-Sanjuán, Erick L. Bastos, Wilhelm J. Baader and Roland Lindh Physical Chemistry Chemical Physics (2017), Vol. 19, 3955-3962 |
 |
 |
“Peptide Metal–Organic Frameworks for Enantioselective Separation of Chiral Drugs” José Navarro-Sánchez, Ana I. Argente-García, Yolanda Moliner-Martínez, Daniel Roca-Sanjuán, Dmytro Antypov, Pilar Campins-Falcó, Matthew J. Rosseinsky and Carlos Martí-Gastaldo Journal of the American Chemical Society (2017), Vol. 139, 4294-4297 |
 |
 |
“Solid State Luminescence Enhancement in π-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE” Junqing Shi, Luis E. Aguilar-Suarez, Seong-Jun Yoon, Shinto Varghese, Carlos Serpa, Soo Young Park, Larry Lüer, Daniel Roca-Sanjuán, Begoña Milián-Medina and Johannes Gierschner The Journal of Physical Chemistry C (2017), Vol. 121, 23166-23183 |
 |
 |
“Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic–Organic Composite Luminescent Compound with an Unusual Molecular Geometry” Michael G. S. Londesborough, Jiri Dolanský, Luis Cerdán, Kamil Lang, Tomás Jelínek, Josep M. Oliva, Drahomír Hnyk, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Jiri Martincík, Martin Nikl and John D. Kennedy Advanced Optical Materials (2017), Vol. 5, 1600694 |
 |
 |
“Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates” Antonio Francés-Monerris, Manuela Merchán and Daniel Roca-Sanjuán The Journal of Organic Chemistry (2017), Vol. 82, 276-288 |
 |
 |
“Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations” Juan Aranda, Antonio Francés-Monerris, Iñaki Tuñón and Daniel Roca-Sanjuán Journal of Chemical Theory and Computation (2017), Vol. 13, 5089-5096 |
 |
 |
“Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study” Antonio Francés-Monerris, Ignacio Fdez. Galván, Roland Lindh and Daniel Roca-Sanjuán Theoretical Chemistry Accounts (2017), Vol. 136, 70 |
 |