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AccessPreviewIssue DateTitleAuthor(s)
Open access2016_Garcia-Aguilar_etal_JCatalysis_final.pdf.jpgJun-2016One step-synthesis of highly dispersed iron species into silica for propylene epoxidation with dioxygenGarcía Aguilar, Jaime; Miguel García, Izaskun; Juan Juan, Jerónimo; Such-Basañez, Ion; San-Fabián, Emilio; Cazorla-Amorós, Diego; Berenguer-Murcia, Ángel
Open access2016_Ferrer_San-Fabian_TheorChemAcc_final.pdf.jpgSep-2016Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problemFerrer Casanova, Juan; San-Fabián, Emilio
Open access2017_Hernandez_etal_TheorChemAcc_final.pdf.jpgJul-2017The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic useHernández-Verdugo, Elisa; Sancho-Garcia, Juan-Carlos; San-Fabián, Emilio
Restricted access2014_San-Fabian_etal_JCTC_final.pdf.jpg17-Oct-2014Improvements in DFT Calculations of Spin–Spin Coupling ConstantsSan Fabián Maroto, Jesús; García de la Vega, José Manuel; San-Fabián, Emilio
Restricted access2014_San-Fabian_Moscardo_JCC_final.pdf.jpg5-Jul-2014Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functionsSan-Fabián, Emilio; Moscardó Llorens, Federico
Open access2014_Sancho_Perez_J-Chem-Phys.pdf.jpg7-Oct-2014Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.
Open access2013_San-Fabian_Moscardo_IJQC_final.pdf.jpg15-Mar-2013Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbonsSan-Fabián, Emilio; Moscardó Llorens, Federico
Restricted access2015_Chiappe_etal_JPCM_final.pdf.jpg26-Oct-2015Can model Hamiltonians describe the electron–electron interaction in π-conjugated systems?: PAH and grapheneChiappe, Guillermo; Louis, Enrique; San-Fabián, Emilio; Vergés Brotons, José Antonio
Open access2017_Louis_etal_JPCL_final.pdf.jpg1-Jun-2017Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?Louis, Enrique; San-Fabián, Emilio; Díaz-García, María A.; Chiappe, Guillermo; Vergés Brotons, José Antonio
Open access2019_Quilez-Bermejo_etal_JMaterChemA_final.pdf.jpg27-Sep-2019Towards understanding the active sites for the ORR in N-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approachQuílez-Bermejo, Javier; Melle-Franco, Manuel; San-Fabián, Emilio; Morallon, Emilia; Cazorla-Amorós, Diego