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Resultados 1-10 de 13.
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AccesoVista previaFecha de publicaciónTítuloAutor/es
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 abierto2016_Reche_etal_JPhysChemC_rev.pdf.jpg7-sep-2016Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene MoleculesReche Tamayo, Manuel; Moral, Mónica; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2016_Bremond_etal_AccChemRes_rev.pdf.jpg5-ago-2016Nonempirical Double-Hybrid Functionals: An Effective Tool for ChemistsBrémond, Éric; Ciofini, Ilaria; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
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; Such-Basañez, Ion; San-Fabián, Emilio; Cazorla-Amorós, Diego; Berenguer-Murcia, Ángel
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; Chiappe, Guillermo; Louis, Enrique
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_Moral_etal_JPhysChemC_final.pdf.jpg7-oct-2016Optoelectronic and Semiconducting Properties of Conjugated Polymers Composed of Thiazolo[5,4-d]thiazole and Arene Imides Linked by Ethynylene BridgesMoral, Mónica; Garzón, Andrés; Canales-Vázquez, Jesús; Sancho-Garcia, Juan-Carlos
Acceso abierto2016_Bremond_etal_JChemPhys.pdf.jpg22-mar-2016Quadratic integrand double-hybrid made spin-component-scaledBrémond, Éric; Savarese, Marika; Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Adamo, Carlo
Acceso abierto2016_Sancho-Garcia_etal_JPhysChemC_final.pdf.jpg12-abr-2016Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene MoleculesSancho-Garcia, Juan-Carlos; Moral, Mónica; Pérez-Jiménez, Ángel J.
Acceso abierto2016_Bremond_etal_JCTC_rev.pdf.jpg5-ene-2016Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic MoleculesBrémond, Éric; Savarese, Marika; Su, Neil Qiang; Pérez-Jiménez, Ángel J.; Xu, Xin; Sancho-Garcia, Juan-Carlos; Adamo, Carlo