INV - QC - Artículos de Revistas

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 123
AccessPreviewIssue DateTitleAuthor(s)
EmbargoedBremond_etal_2023_JChemPhys.pdf.jpg9-Oct-2023Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasetsBrémond, Éric; Rodríguez-Mayorga, Mauricio; Pérez-Jiménez, Ángel J., et al
Restricted accessBesalu-Sala_etal_2023_JChemTheoryComput_final.pdf.jpg11-Sep-2023RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical PropertiesBesalú-Sala, Pau; Bruneval, Fabien; Pérez-Jiménez, Ángel J., et al
Open accessSandoval-Salinas_etal_2023_PhysChemChemPhys.pdf.jpg14-Jul-2023Correlation vs. exchange competition drive the singlet-triplet excited-state inversion in non-alternant hydrocarbonsSandoval-Salinas, María Eugenia; Ricci, Gaetano; Pérez-Jiménez, Ángel J., et al
EmbargoedOlivier_Sancho-Garcia_2023_AngewChemIntEd_accepted.pdf.jpg14-Jul-2023Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based MaterialsOlivier, Yoann; Sancho-Garcia, Juan-Carlos
Open accessHall_etal_2023_JPhysChemA_final.pdf.jpg17-May-2023Benchmarking DFT Functionals for Excited-State Calculations of Donor–Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System CrossingHall, David; Sancho-Garcia, Juan-Carlos; Pershin, Anton, et al
Open accessSandoval-Salinas_etal_2023_PhysChemChemPhys.pdf.jpg6-Apr-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
Open accessDai_etal_2023_Chemistry.pdf.jpg11-Mar-2023Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and CyclacenesDai, Yasi; Sancho-Garcia, Juan-Carlos; Negri, Fabrizia
EmbargoedSandoval-Salinas_etal_2023_JChemPhys_final.pdf.jpg23-Jan-2023Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versionsSandoval-Salinas, María Eugenia; Brémond, Éric; Pérez-Jiménez, Ángel J., et al
Open accessSancho-Garcia_etal_2022_ElectronStruct_final.pdf.jpg28-Oct-2022Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculationsSancho-Garcia, Juan-Carlos; Brémond, Éric; Pérez-Jiménez, Ángel J., et al
Open accessSancho-Garcia_Ivorra_2022_Sociologia-y-Tecnociencia.pdf.jpg11-Sep-2022The role of technology as driving force of the social changeSancho-Garcia, Juan-Carlos; Ivorra Alemañy, Adrián
Open accessRicci_etal_2022_JMaterChemC_accepted.pdf.jpg28-Jul-2022Establishing design strategies for emissive materials with inverted singlet-triplet energy gap (INVEST): A computational perspective on how symmetry rules the interplay between triplet harvesting and light emissionRicci, Gaetano; Sancho-Garcia, Juan-Carlos; Olivier, Yoann
Open accessHall_etal_2022_JChemTheoryComput_final.pdf.jpg5-Jul-2022Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!Hall, David; Sancho-Garcia, Juan-Carlos; Pershin, Anton, et al
Open accessBadia-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
Open accessBremond_etal_2022_JPhysChemA_final.pdf.jpg19-Apr-2022Double Hybrids and Noncovalent Interactions: How Far Can We Go?Brémond, Éric; Li, Hanwei; Sancho-Garcia, Juan-Carlos, et al
Open accessBremond_etal_2022_JChemPhys_final.pdf.jpg5-Apr-2022Tackling an accurate description of molecular reactivity with double-hybrid density functionalsBrémond, Éric; Li, Hanwei; Pérez-Jiménez, Ángel J., et al
Open accessMartinez-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
Open accessBremond_etal_2022_PhysChemChemPhys_accepted.pdf.jpg20-Jan-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
Open accessOrtiz_etal_2022_PhysRevMaterials.pdf.jpg19-Jan-2022Frustrated magnetic interactions in a cyclacene crystalOrtiz-Cano, Ricardo; Sancho-Garcia, Juan-Carlos; Fernández-Rossier, Joaquín
Open accessSancho-Garcia_San-Fabian_2022_Computation.pdf.jpg18-Jan-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
Open accessBremond_etal_2022_JChemTheoryComput_preprint.pdf.jpg27-Dec-2021Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional ApproximationsBrémond, Éric; Tognetti, Vincent; Chermette, Henry, et al
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 123