List of QCEXVAL publications in 2015:
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“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)” Antonio Francés-Monerris, Javier Segarra-Martí, Manuela Merchán and Daniel Roca-Sanjuán The Journal of Chemical Physics (2015), Vol. 143, 215101 |
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| “Investigations on the synthesis and chemiluminescence of novel 2-coumaranones – II” Stefan Schramm, Luiz Francisco Monteiro Leite Ciscato, Pascal Oesau, Reimar Krieg, Jan Frank Richter, Isabelle Navizet, Daniel Roca-Sanjuán, Dieter Weiss and Rainer Beckert ARKIVOC (2015), Issue 5, 44-59 |
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“Theoretical Study of the Dark Photochemistry of 1,3-Butadiene via the chemiexcitation of Dewar Dioxetane” Pooria Farahani, Marcus Lundberg, Roland Lindh and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2015), Vol. 17, 18653-18664 |
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“Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level” Elise Dumont, Meilani Wibowo, Daniel Roca-Sanjuán, Marco Garavelli, Xavier Assfeld and Antonio Monari Journal of Physical Chemistry Letters (2015), Vol. 6, 576-580 |
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“Ultrafast Twisting of the Indoline Donor Unit Utilized in Solar Cell Dyes: Experimental and Theoretical Studies” Ahmed M. El-Zohry, Daniel Roca-Sanjuán and Burkhard Zietz Journal of Physical Chemistry C (2015), Vol. 119, 2249-2259 |
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“A Surface Hopping Algorithm for Non-Adiabatic Minimum Energy Path Calculations” Igor Schapiro, Daniel Roca-Sanjuán, Roland Lindh and Massimo Olivucci Journal of Computational Chemistry (2015), Vol. 36, 312-320 |
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