ICMol

Farahani, P; Roca-Sanjuán, D; Zapata, F; Lindh, R
"Revisiting the Nonadiabatic Process in 1,2-Dioxetane"
J. Chem. Theory Comput. 9 2013 | 10.1021/ct4007844

Francés-Monerris, A; Merchán, M; Roca-Sanjuán, D
"Communication: Electronic UV-Vis transient spectra of the •OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory"
J. Chem. Phys. 139 71101 2013 | 10.1063/1.4818727

Giussani, A; Serrano-Andrés, L; Merchán, M; Roca-Sanjuán, D; Garavelli, M
"Photoinduced Formation Mechanism of the Thymine-Thymine (6-4) Adduct"
J. Phys. Chem. B 117 2013 | 10.1021/jp307200g

González-Navarrete, P; Calatayud, M; Andrés, J; Ruipérez, F; Roca-Sanjuán, D
"Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)"
J. Phys. Chem. A 117 2013 | 10.1021/jp4033589

McTiernan, CD; Fasciani, C; González-Béjar, M; Roca-Sanjuán, D; Alarcon, EI; Netto-Ferreira, JC
"Ketorolac beats ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity"
MedChemComm 4 2013 | 10.1039/c3md00258f

Sauri, V; Gobbo, JP; Serrano-Pérez, JJ; Lundberg, M; Coto, PB; Serrano-Andrés, L; Borin, AC; Lindh, R; Merchán, M; Roca-Sanjuán, D
"Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism"
J. Chem. Theory Comput. 9 2013 | 10.1021/ct3006166

Segarra-Martí, J; Coto, PB; Rubio, M; Roca-Sanjuán, D; Merchán, M
"Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of -stacked water"
Mol. Phys. 111 2013 | 10.1080/00268976.2013.794980

Total: 7

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