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Buscar por Autor Sancho-Garcia, Juan-Carlos

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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso abierto2016_Bremond_etal_JCTC_rev.pdf.jpg5-ene-2016Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic MoleculesBrémond, Éric; Savarese, Marika; Su, Neil Qiang, et al
Acceso abiertoHall_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
Acceso restringidoLi_etal_2021_JOrgChem_final.pdf.jpg6-abr-2021Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo ApproachLi, Hanwei; Tirri, Bernardino; Brémond, Éric, et al
Acceso abierto2015_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
Acceso abierto2019_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 abierto2019_Moral_etal_JPhysChemC_final.pdf.jpg9-abr-2019Combined Theoretical and Experimental Study on Intramolecular Charge Transfer Processes in Star-Shaped Conjugated MoleculesMoral, Mónica; Tolosa, Juan; Canales-Vázquez, Jesús, et al
Acceso abierto2018_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 abiertoJCP-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
Acceso abiertoTirri_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
Acceso abiertoPu_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
Acceso abierto2018_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
Acceso abierto2020_Sanz-Rodrigo_etal_Molecules.pdf.jpg24-feb-2020Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed FluorescenceSanz-Rodrigo, Javier; Olivier, Yoann; Sancho-Garcia, Juan-Carlos
Acceso abiertoSandoval-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
Acceso abierto2015_Moral_etal_JCTC_final.pdf.jpg12-jun-2015Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED MaterialsMoral, Mónica; Son, W.-J.; Sancho-Garcia, Juan-Carlos, et al
Acceso abierto2018_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
Acceso abiertoDensity-Functional-Theory.pdf.jpg25-nov-2013Density Functional Theory: a brief courseSancho-Garcia, Juan-Carlos
Acceso abierto2016_Sancho_etal_TheorChemAcc_rev.pdf.jpgene-2016Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting moleculesSancho-Garcia, Juan-Carlos; Adamo, Carlo; Pérez-Jiménez, Ángel J.
EmbargadoOlivier_Sancho-Garcia_2023_AngewChemIntEd_accepted.pdf.jpg14-jul-2023Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based MaterialsOlivier, Yoann; Sancho-Garcia, Juan-Carlos
Acceso abierto2015_Sancho_etal_JChemPhys_final.pdf.jpg3-feb-2015Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Olivier, Yoann
Acceso abierto2017_Sancho_etal_JComputChem_final.pdf.jpg30-jun-2017Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionalsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Savarese, Marika, et al
Mostrando resultados 10 a 29 de 119 < anterior   siguiente >