INV - QC - Artículos de Revistas

Navegar
Suscribirse a esta colección para recibir un correo electrónico diario de las nuevas adiciones RSS Feed 1.0 RSS Feed 2.0 RSS Feed 2.0
Items de colección (Ordenado por Fecha de envio en orden Descendente): 1 a 20 de 71
Items
AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abierto8-ene-2019From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methodsPérez-Guardiola, Andrés; Ortiz-Cano, Ricardo; Sandoval-Salinas, María Eugenia, et al
Acceso abierto9-feb-2019Transport and Optical Gaps in Amorphous Organic Molecular MaterialsSan-Fabián, Emilio; Louis, Enrique; Díaz-García, María A., et al
Acceso abierto2019_Pershin_etal_NatureComm.pdf.jpg5-feb-2019Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent moleculesPershin, Anton; Hall, David; Lemaur, Vincent, et al
Embargado2019_Canola_etal_PCCP_final.pdf.jpg17-dic-2018Charge transport parameters for carbon based nanohoops and donor–acceptor derivativesCanola, Sofia; Graham, Christina; Pérez-Jiménez, Ángel J., 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
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
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
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
Items de colección (Ordenado por Fecha de envio en orden Descendente): 1 a 20 de 71