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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abierto2014_Chiappe_etal_PhysRevB.pdf.jpg10-jul-2014Role of potassium orbitals in the metallic behavior of K3piceneChiappe, Guillermo; Louis, Enrique; Guijarro, Albert; San-Fabián, Emilio; Vergés Brotons, José Antonio
Acceso abiertoPhysRevB.87.125126.pdf.jpg18-mar-2013Exponential decay of spin-spin correlation between distant defect states produced by contour hydrogenation of polycyclic aromatic hydrocarbon moleculesChiappe, Guillermo; Louis, Enrique; Guijarro, Albert; San-Fabián, Emilio; Vergés Brotons, José Antonio
Acceso restringido2015_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
Acceso abierto2014_San-Fabian_etal_ChemicalPhysicsLetters.pdf.jpg4-abr-2014Theoretical insights on electron donor-acceptor interactions involving carbon dioxideSan-Fabián, Emilio; Ingrosso, Francesca; Lambert, Alexandrine; Bernal-Uruchurtu, Margarita I.; Ruiz-López, Manuel F.
Acceso restringido2014_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
Acceso restringido2014_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
Acceso abierto2013_San-Fabian_Moscardo_IJQC_final.pdf.jpg15-mar-2013Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbonsSan-Fabián, Emilio; Moscardó Llorens, Federico
Acceso abierto2016_Moral_etal_JPhysChemC_rev.pdf.jpg7-sep-2016Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure–Property Relationships for Cyclic NanoringsMoral, Mónica; Pérez-Guardiola, Andrés; San-Fabián, Emilio; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_Climent_etal_ChemPhysChem_final.pdf.jpg18-may-2015Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?Climent-Medina, José-Vicente; Pérez-Jiménez, Ángel J.; Moral, Mónica; San-Fabián, Emilio; Sancho-Garcia, Juan-Carlos
Acceso abierto2017_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