ICMol

Dumont, E; Wibowo, M; Roca-Sanjuán, D; Garavelli, M; Assfeld, X; Monari, A
"Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level"
J. Phys. Chem. Lett. 6 2015 | 10.1021/jz502562d

El-Zohry, AM; Roca-Sanjuán, D; Zietzt, B
"Ultrafast Twisting of the Indoline Donor Unit Utilized in Solar Cell Dyes: Experimental and Theoretical Studies"
J. Phys. Chem. C 119 2015 | 10.1021/jp505649s

Farahani, P; Lundberg, M; Lindh, R; Roca-Sanjuán, D
"Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane"
Phys. Chem. Chem. Phys. 17 2015 | 10.1039/c5cp02269j

Francés-Monerris, A; Segarra-Martí, J; Merchán, M; Roca-Sanjuán, D
"Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)"
J. Chem. Phys. 143 215101 2015 | 10.1063/1.4936574

Giussani, A; Segarra-Martí, J; Roca-Sanjuán, D; Merchán, M
"Excitation of Nucleobases from a Computational Perspective I: Reaction Paths"
Top. Curr. Chem. 355 2015 | 10.1007/128_2013_501

Oliva, JM; Francés-Monerris, A; Roca-Sanjuán, D
"Quantum Chemistry of Excited States in Polyhedral Boranes"
20 2015 | 10.1007/978-3-319-22282-0_4

Roca-Sanjuán, D; Galván, IF; Lindh, R; Liu, YJ
"Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence"
42 2015 | 10.1039/9781782624547-00011

Schapiro, I; Roca-Sanjuán, D; Lindh, R; Olivucci, M
"A Surface Hopping Algorithm for Nonadiabatic Minimum Energy Path Calculations"
J. Comput. Chem. 36 2015 | 10.1002/jcc.23805

Wykes, M; Gierschner, J; Roca-Sanjuán, D
"Degradation of thiophenes by singlet oxygen: Insights from theoretical photochemistry"
Abstr. Pap. Am. Chem. Soc. 249 2015

Total: 9

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