ICMol

Aparici-Espert, I; Francés-Monerris, A; Rodríguez-Muñiz, GM; Roca-Sanjuán, D; Lhiaubet-Vallet, V; Mirande, MA
"A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media"
J. Org. Chem. 81 2016 | 10.1021/acs.joc.6b00314

Estrada, LA; Francés-Monerris, A; Schapiro, I; Olivucci, M; Roca-Sanjuán, D
"Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles"
Phys. Chem. Chem. Phys. 18 2016 | 10.1039/c6cp05231b

Francés-Monerris, A; Segarra-Martí, J; Merchán, M; Roca-Sanjuán, D
"Theoretical study on the excited-state ?-stacking versus intermolecular hydrogen-transfer processes in the guanine-cytosine/cytosine trimer"
Theor. Chem. Acc. 135 31 2016 | 10.1007/s00214-015-1762-z

Li, QS; Giussani, A; Segarra-Marti, J; Nenov, A; Rivalta, I; Voityuk, AA; Mukamel, S; Roca-Sanjuán, D; Garavelli, M; Blancafort, L
"Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate"
Chem.-Eur. J. 22 2016 | 10.1002/chem.201505086

Marazzi, M; Mai, S; Roca-Sanjuán, D; Delcey, MG; Lindh, R; González, L; Monari, A
"Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics"
J. Phys. Chem. Lett. 7 2016 | 10.1021/acs.jpclett.5b02792

Marazzi, M; Wibowo, M; Gattuso, H; Dumont, E; Roca-Sanjuán, D; Monari, A
"Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization"
Phys. Chem. Chem. Phys. 18 2016 | 10.1039/c5cp07938a

Segarra-Martí, J; Francés-Monerris, A; Roca-Sanjuán, D; Merchán, M
"Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2"
Molecules 21 1666 2016 | 10.3390/molecules21121666

Sitkiewicz, SP; Oliva, JM; Dávalos, JZ; Notario, R; Saiz-Lopez, A; Alcoba, DR; Oña, OB; Roca-Sanjuán, D
"Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere"
J. Chem. Phys. 145 244304 2016 | 10.1063/1.4971856

Total: 8