Browsing by Author Sancho-Garcia, Juan-Carlos

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AccessPreviewIssue DateTitleAuthor(s)
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 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 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
Embargoed2019_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
Embargoed2019_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
Embargoed2018_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
Open access2015_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
Embargoed2018_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
Open accessDensity-Functional-Theory.pdf.jpg25-Nov-2013Density Functional Theory: a brief courseSancho-Garcia, Juan-Carlos
Open access2016_Sancho_etal_TheorChemAcc_rev.pdf.jpgJan-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.
Open access2015_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
Open access2017_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
Open access2013_Ruiz_etal_JOC_final.pdf.jpg25-Jan-2013Diastereoselective Synthesis of C60/Steroid ConjugatesRuiz, Alberto; Coro, Julieta; Almagro, Luis, et al
Open access2015_Wykes_etal_JChemPhys_final.pdf.jpg10-Jun-2015The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?Wykes, Michael; Pérez-Jiménez, Ángel J.; Adamo, Carlo, et al
Open access2017_Calbo_etal_JComputChem_final.pdf.jpg5-Aug-2017DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexesCalbo, Joaquín; Sancho-Garcia, Juan-Carlos; Ortí Guillén, Enrique, et al