Browsing by Author Sancho-Garcia, Juan-Carlos

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Open access2015_Calbo_etal_JCTC_final.pdf.jpg2015Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals CorrectionsCalbo, Joaquín; Ortí Guillén, Enrique; Sancho-Garcia, Juan-Carlos, et al
Open accessJCP-136-2012-174703.pdf.jpg2-May-2012Application of double-hybrid density functionals to charge-transfer in N-substituted pentacenequinonesSancho-Garcia, Juan-Carlos
Open access2013_DiMeo_etal_JCP.pdf.jpg22-Oct-2013Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compoundsDi Meo, Florent; Trouillas, Patrick; Adamo, Carlo, et al
Open access2017_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
Open accessRodriguez‐Mayorga_etal_2024_JComputChem.pdf.jpg11-Jan-2024Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functionalRodríguez-Mayorga, Mauricio; Besalú-Sala, Pau; Pérez-Jiménez, Ángel J., et al
Open accessMemories-Xarxes-I3CE-2020-21_182.pdf.jpg2021Aprendizaje POGIL: implementación de herramientas para trabajo grupal síncronoNavlani-García, Miriam; Montilla, Francisco; Salinas-Torres, David, et al
Open accessBremond_etal_2021_JComputChem_final.pdf.jpg30-May-2021Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionalsBrémond, Éric; Ottochian, Alistar; Pérez-Jiménez, Ángel J., et al
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 accessLi_etal_2024_PhysChemChemPhys_final.pdf.jpg15-Feb-2024Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problemLi, Hanwei; Brémond, Éric; Sancho-Garcia, Juan-Carlos, et al
Open access2016_Bremond_etal_JCTC_rev.pdf.jpg5-Jan-2016Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic MoleculesBrémond, Éric; Savarese, Marika; Su, Neil Qiang, et al
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
Restricted accessLi_etal_2021_JOrgChem_final.pdf.jpg6-Apr-2021Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo ApproachLi, Hanwei; Tirri, Bernardino; Brémond, Éric, et al
Open access2015_Moral_etal_JPhysChemC_final.pdf.jpg22-Jul-2015Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?Moral, Mónica; Garzón, Andrés; Olivier, Yoann, et al
Open access2019_Canola_etal_PCCP_final.pdf.jpg17-Dec-2018Charge transport parameters for carbon based nanohoops and donor–acceptor derivativesCanola, Sofia; Graham, Christina; Pérez-Jiménez, Ángel J., et al
Open access2019_Moral_etal_JPhysChemC_final.pdf.jpg9-Apr-2019Combined Theoretical and Experimental Study on Intramolecular Charge Transfer Processes in Star-Shaped Conjugated MoleculesMoral, Mónica; Tolosa, Juan; Canales-Vázquez, Jesús, et al
Open access2018_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
Open accessJCP-141-2014-031101.pdf.jpg17-Jul-2014Communication: Double-hybrid functionals from adiabatic-connection:The QIDH modelBrémond, Éric; Sancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J., et al
Open accessTirri_etal_2020_IntJQuantumChem_final.pdf.jpg1-Jul-2020Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH‐SVPD methodTirri, Bernardino; Ciofini, Ilaria; Sancho-Garcia, Juan-Carlos, et al
Open accessPu_etal_2023_JPhysChemA_final.pdf.jpg27-Nov-2023Computational Design of Multiple Resonance-Type BN Molecules for Inverted Singlet and Triplet Excited StatesPu, Yong-Jin; Valverde, Danillo; Sancho-Garcia, Juan-Carlos, et al
Open access2018_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