ICMol

Aranda, J; Francés-Monerris, A; Tuñón, I; Roca-Sanjuán, D
"Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations"
J. Chem. Theory Comput. 13 2017 | 10.1021/acs.jctc.7b00610

Augusto, FA; Francés-Monerris, A; Galván, IF; Roca-Sanjuán, D; Bastos, EL; Baader, WJ; Lindh, R
"Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones"
Phys. Chem. Chem. Phys. 19 2017 | 10.1039/c6cp08154a

Francés-Monerris, A; Galván, IF; Lindh, R; Roca-Sanjuán, D
"Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study"
Theor. Chem. Acc. 136 70 2017 | 10.1007/s00214-017-2095-x

Francés-Monerris, A; Merchán, M; Roca-Sanjuán, D
"Mechanism of the OH Radical Addition to Adenine from Quantum Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates"
J. Org. Chem. 82 2017 | 10.1021/acs.joc.6b02393

Londesborough, MGS; Dolansky, J; Cerdán, L; Lang, K; Jelínek, T; Oliva, JM; Hnyk, D; Roca-Sanjuán, D; Francés-Monerris, A; Martincík, J; Nikl, M; Kennedy, JD
"Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry"
Adv. Opt. Mater. 5 1600694 2017 | 10.1002/adom.201600694

Navarro-Sánchez, J; Argente-García, AI; Moliner-Martínez, Y; Roca-Sanjuán, D; Antypov, D; Campíns-Falcó, P; Rosseinsky, MJ; Martí-Gastaldo, C
"Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs"
J. Am. Chem. Soc. 139 2017 | 10.1021/jacs.7b00280

Roca-Sanjuán, D; Francés-Monerris, A; Galván, IF; Farahani, P; Lindh, R; Liu, YJ
"Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules"
44 2017 | 10.1039/9781782626954-00016

Shi, JQ; Suarez, LEA; Yoon, SJ; Varghese, S; Serpa, C; Park, SY; Lüer, L; Roca-Sanjuán, D; Milián-Medina, B; Gierschner, J
"Solid State Luminescence Enhancement in a ?-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE"
J. Phys. Chem. C 121 2017 | 10.1021/acs.jpcc.7b08060

Total: 8