INV - QC - Artículos de Revistas

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AccesoVista previaFecha de publicaciónTítuloAutor/es
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
Embargado2018_Olivier_etal_JPhysChemLett_final.pdf.jpg28-sep-2018Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges AheadOlivier, Yoann; Sancho-Garcia, Juan-Carlos; Muccioli, Luca, et al
Embargado2018_Wong_etal_ACSApplMaterInterfaces_final.pdf.jpg7-sep-2018Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting DiodesWong, Michael Y.; Krotkus, Simonas; Copley, Graeme, et al
Embargado2018_Bremond_etal_JChemTheoryComput_final.pdf.jpg20-jun-2018Range-Separated Double-Hybrid Functional from Nonempirical ConstraintsBrémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al
Embargado2018_Perez-Jimenez_etal_JChemPhys_final.pdf.jpg25-jul-2018Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH modelsPérez-Jiménez, Ángel J.; Brémond, Éric; Adamo, Carlo, et al
Acceso restringido2018_Graham_etal_IntJQuantumChem_final.pdf.jpg15-jun-2018N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescenceGraham, Christina; Moral, Mónica; Muccioli, Luca, et al
Embargado2018_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
Embargado2018_Reche-Tamayo_etal_ChemPhysLett_final.pdf.jpgabr-2018Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methodsReche Tamayo, Manuel; Pérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J., et al
Acceso abierto2017_Moral_etal_JPhysChemC_revised.pdf.jpg21-nov-2017Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular SemiconductorsMoral, Mónica; Garzón-Ruiz, Andrés; Castro, Miguel, et al
Acceso abierto2017_Olivier_etal_PhysRevMaterials.pdf.jpg27-dic-2017Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescenceOlivier, Yoann; Yurash, Brett; Muccioli, Luca, et al
Acceso abierto2018_Calbo_etal_Molecules.pdf.jpg7-ene-2018Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular ComplexesCalbo, Joaquín; Sancho-Garcia, Juan-Carlos; Ortí Guillén, Enrique, et al
Acceso abierto2017_Bremond_etal_JChemTheoryComput_revised.pdf.jpg4-oct-2017Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test CasesBrémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al
Acceso abierto2017_Perez-Guardiola_etal_MolSystDesEng_revised.pdf.jpg30-may-2017Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactionsPérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2017_Calbo_etal_JComputChem_final.pdf.jpg5-ago-2017DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexesCalbo, Joaquín; Sancho-Garcia, Juan-Carlos; Ortí Guillén, Enrique, 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_Olivier_etal_JMaterChemC_final.pdf.jpg2017Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationshipsOlivier, Yoann; Moral, Mónica; Muccioli, Luca, et al
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 abierto2017_Sancho_etal_PhysChemChemPhys_final.pdf.jpg7-jun-2017Partnering dispersion corrections with modern parameter-free double-hybrid density functionalsSancho-Garcia, Juan-Carlos; Brémond, Éric; Savarese, Marika, et al
Acceso abierto2017_Moral_etal_JPhysChemC_final.pdf.jpg19-ene-2017Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic SemiconductorsMoral, Mónica; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2017_Sancho_etal_JComputChem_final.pdf.jpg30-jun-2017Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionalsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Savarese, Marika, et al
Items de colección (Ordenado por Fecha de envio en orden Descendente): 1 a 20 de 67