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Acceso abiertoRicci_etal_2021_ChemPhysChem_final.pdf.jpg17-mar-2021Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio MethodsRicci, Gaetano; San-Fabián, Emilio; Olivier, Yoann, et al
EmbargadoBremond_etal_2023_JChemPhys.pdf.jpg15-dic-2023SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functionalBrémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos, et al
Acceso abierto2019_Bremond_etal_JChemPhys.pdf.jpg4-dic-2019sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximationsBrémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo, 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 abiertoBremond_etal_2022_PhysChemChemPhys_accepted.pdf.jpg20-ene-2022Stability of the Polyynic Form of C18, C22, C26, and C30 Nanorings: A Challenge Tackled by Range-Separated Double-Hybrid Density FunctionalsBrémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo, et al
Acceso abierto2016_Trouillas_etal_ChemRev.pdf.jpg9-mar-2016Stabilizing and Modulating Color by Copigmentation: Insights from Theory and ExperimentTrouillas, Patrick; Sancho-Garcia, Juan-Carlos; De Freitas, Victor, et al
Acceso abierto2019_Perez-Guardiola_etal_AdvMaterInterfaces_final.pdf.jpg23-abr-2019Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on GraphitePérez-Guardiola, Andrés; Pérez-Jiménez, Ángel J.; Muccioli, Luca, 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 abierto2015_Bremond_etal_JPCL_final.pdf.jpg2015Systematic Improvement of Density Functionals through Parameter-Free Hybridization SchemesBrémond, Éric; Savarese, Marika; Pérez-Jiménez, Ángel J., et al
Acceso abiertoBremond_etal_2022_JChemPhys_final.pdf.jpg5-abr-2022Tackling an accurate description of molecular reactivity with double-hybrid density functionalsBrémond, Éric; Li, Hanwei; Pérez-Jiménez, Ángel J., et al
Acceso abiertoSancho-Garcia-Juan-Carlos.pdf.jpg2004La teoría del funcional densidad y las ecuaciones variacionales de Kohn-Sham: aportación de nuevos aspectos sobre sus posibilidades y limitacionesSancho-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., et al
Acceso abiertoPerez-Jimenez_Sancho-Garcia_2020_AdvTheorySimul_final.pdf.jpgoct-2020Theoretical Insights for Materials Properties of Cyclic Organic NanoringsPérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_Moral_etal_JCTC_final.pdf.jpg2015Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer CharacterMoral, Mónica; Muccioli, Luca; Son, W.-J., 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 abierto2014_Sancho_Perez_J-Chem-Phys.pdf.jpg7-oct-2014Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.
Acceso abiertoBadia-Dominguez_etal_2022_JPhysChemLett.pdf.jpg23-jun-2022Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution PositionBadía-Domínguez, Irene; Canola, Sofia; Hernández Jolín, Víctor, 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 abierto2015_Di-Meo_etal_JMolModel_final.pdf.jpgnov-2015Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenolsDi Meo, Florent; Bayach, Imène; Trouillas, Patrick, et al
Acceso abiertoSancho-Garcia_etal_2021_JChemPhys_accepted.pdf.jpg2-dic-2021Violation of Hund's Rule in Molecules: Predicting the Excited-State Energy Inversion by TD-DFT with Double-Hybrid MethodsSancho-Garcia, Juan-Carlos; Brémond, Éric; Ricci, Gaetano, et al
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