Buscar "Investigación" por Autor San-Fabián, Emilio

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Acceso abierto2019_San-Fabian_etal_Molecules.pdf.jpg9-feb-2019Transport and Optical Gaps in Amorphous Organic Molecular MaterialsSan-Fabián, Emilio; Louis, Enrique; Díaz-García, María A., et al
Acceso abierto2018_Verges_etal_PhysRevB.pdf.jpg15-oct-2018Conductance through the armchair graphene nanoribbons 9-AGNR: Strong dependence on contact to leadsVergés Brotons, José Antonio; Chiappe, Guillermo; San-Fabián, Emilio, et al
Acceso abierto2018_Perez-Guardiola_etal_PCCP_final.pdf.jpg8-feb-2018The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomersPérez-Guardiola, Andrés; Sandoval-Salinas, María Eugenia; Casanova, David, et al
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
Acceso abierto2017_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., et al
Acceso abierto2016_Guijarro_etal_ChemPhysChem_preprint.pdf.jpg4-nov-2016Herringbone Pattern and CH–π Bonding in the Crystal Architecture of Linear Polycyclic Aromatic HydrocarbonsGuijarro, Albert; Vergés Brotons, José Antonio; San-Fabián, Emilio, et al
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, et al
Acceso abierto2016_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
Acceso abierto2016_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, et al
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, et al
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, et al
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 abierto2014_Chiappe_etal_PhysRevB.pdf.jpg10-jul-2014Role of potassium orbitals in the metallic behavior of K3piceneChiappe, Guillermo; Louis, Enrique; Guijarro, Albert, et al
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 abierto2014_San-Fabian_etal_ChemicalPhysicsLetters.pdf.jpg4-abr-2014Theoretical insights on electron donor-acceptor interactions involving carbon dioxideSan-Fabián, Emilio; Ingrosso, Francesca; Lambert, Alexandrine, et al
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, et al
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 abierto2013-XI-Jornadas-Redes-05.pdf.jpg2013Trabajo de coordinación para la implementación del cuarto curso del Grado en QuímicaIllán-Gómez, María José; Alcañiz-Monge, Juan; Bru-Martinez, Roque, et al
Acceso abierto2012_PhysRevB.85.165102.pdf.jpg2-abr-2012Spin alignment of extra electrons in K-phenanthrene clusters taken from the crystalline tripotassium-intercalated phenanthrene structureVergés Brotons, José Antonio; Andres, Pedro L. de; San-Fabián, Emilio, et al
Acceso abiertoSan-Fabian-Maroto-Emilio.pdf.jpg1984Correlación electrónica: análisis de los métodos del funcional densidad y del factor de correlaciónSan-Fabián, Emilio