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AccessPreviewIssue DateTitleAuthor(s)
Open accessPerez-Jimenez_Sancho-Garcia_2020_AdvTheorySimul_final.pdf.jpgOct-2020Theoretical Insights for Materials Properties of Cyclic Organic NanoringsPérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
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; Ricci, Gaetano; Beljonne, David; Zysman-Colman, Eli; Olivier, Yoann
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.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
Open accessMemories-Xarxes-I3CE-2020-21_182.pdf.jpg2021Aprendizaje POGIL: implementación de herramientas para trabajo grupal síncronoNavlani-García, Miriam; Montilla, Francisco; Salinas-Torres, David; Chaparro-Garnica, Jessica; Martínez-Sánchez, Beatriz; Flores-Lasluisa, Jhony Xavier; Ferrández-Gómez, Borja; Sancho-Garcia, Juan-Carlos; Medina Ruiz, Javier
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; Sancho-Garcia, Juan-Carlos; Joubert, Laurent; Adamo, Carlo
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 accessMishra_etal_2021_NatureChem_final.pdf.jpg10-May-2021Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag peripheryMishra, Shantanu; Yao, Xuelin; Chen, Qiang; Eimre, Kristjan; Gröning, Oliver; Ortiz-Cano, Ricardo; Di Giovannantonio, Marco; Sancho-Garcia, Juan-Carlos; Fernández-Rossier, Joaquín; Pignedoli, Carlo A.; Müllen, Klaus; Ruffieux, Pascal; Narita, Akimitsu; Fasel, Roman
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; Cazorla-Amorós, Diego; Morallon, Emilia
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_etal_2021_JChemPhys_accepted.pdf.jpg2-Dec-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; Pérez-Jiménez, Ángel J.; Olivier, Yoann; Adamo, Carlo