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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abierto2019_Louis_etal_Carbon_final.pdf.jpgdic-2019Electron enrichment of zigzag edges of armchair–oriented graphene nano–ribbons increases their stability and induces pinning of Fermi levelLouis, Enrique; San-Fabián, Emilio; Chiappe, Guillermo, et al
Acceso abiertoSandoval-Salinas_etal_2023_PhysChemChemPhys.pdf.jpg6-abr-2023Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground statesSandoval-Salinas, María Eugenia; Bernabeu-Cabañero, Raúl; Pérez-Jiménez, Ángel J., et al
Acceso abierto2019_San-Fabian_Sancho_Computation.pdf.jpg3-nov-2019Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital DegeneracySan-Fabián, Emilio; Sancho-Garcia, Juan-Carlos
Acceso restringidoFerrer_etal_2021_TheorChemAcc_final.pdf.jpg22-ene-2021Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio studyFerrer Casanova, Juan; Simó Cabrera, Lorena; San-Fabián, Emilio
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 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 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 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 abiertoSalvitti_etal_2020_JPhysChemA_final.pdf.jpg10-abr-2020Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based MethodsSalvitti, Giovanna; Negri, Fabrizia; Pérez-Jiménez, Ángel J., et al
Acceso abiertoHernandez-Martinez_etal_2020_IntJQuantumChem_final.pdf.jpg5-jun-2020Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigationHernández-Martínez, Laura; Brémond, Éric; Pérez-Jiménez, Ángel J., et al
Acceso abiertoMartinez-Sanchez_etal_2022_JMaterChemA_final.pdf.jpg14-feb-2022On the mechanism of electrochemical functionalization of carbon nanotubes with different structures with aminophenylphosphonic acid isomers. An experimental and computational approachMartínez-Sánchez, Beatriz; Quílez-Bermejo, Javier; San-Fabián, Emilio, et al
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 abiertoSancho-Garcia_San-Fabian_2022_Computation.pdf.jpg18-ene-2022Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFTSancho-Garcia, Juan-Carlos; San-Fabián, Emilio
Acceso abiertoOmist_etal_2021_PhysChemChemPhys_accepted.pdf.jpg1-oct-2021peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical CharacterOmist, Alicia; Ricci, Gaetano; Derradji, Amel, 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 abierto2019_Quilez-Bermejo_etal_EuroPolymerJ_final.pdf.jpgoct-2019Post-synthetic efficient functionalization of polyaniline with phosphorus-containing groups. Effect of phosphorus on electrochemical propertiesQuílez-Bermejo, Javier; Ghisolfi, Alessio; Grau-Marín, Daniel, et al
Acceso abiertoDednam_etal_2021_PhysRevE.pdf.jpg1-sep-2021Probability distribution for heat exchange in plastic deformationDednam, Wynand; Caturla, Maria J.; Botha, André Erasmus, et al
Acceso abiertoProb_QCE_Temas1-3_sol.pdf.jpg31-ene-2014Química Cuántica y Espectroscopía. Problemas de los temas 1-3 (curso 2013-2014)Pérez-Jiménez, Ángel J.; 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 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
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