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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
Acceso abierto2013_Ruiz_etal_JOC_final.pdf.jpg25-ene-2013Diastereoselective Synthesis of C60/Steroid ConjugatesRuiz, Alberto; Coro, Julieta; Almagro, Luis, et al
Acceso abierto2015_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
Acceso abierto2017_Calbo_etal_JComputChem_final.pdf.jpg5-ago-2017DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexesCalbo, Joaquín; Sancho-Garcia, Juan-Carlos; Ortí Guillén, Enrique, et al
Acceso abierto2015_Wykes_etal_JCTC_final.pdf.jpg2015Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF MethodsWykes, Michael; Su, Neil Qiang; Xu, Xin, et al
Acceso abiertoBremond_etal_2022_JPhysChemA_final.pdf.jpg19-abr-2022Double Hybrids and Noncovalent Interactions: How Far Can We Go?Brémond, Éric; Li, Hanwei; Sancho-Garcia, Juan-Carlos, et al
Acceso abierto2013_Sancho_Adamo_PCCP_final.pdf.jpg18-jun-2013Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worldsSancho-Garcia, Juan-Carlos; Adamo, Carlo
Acceso abierto2019_Bremond_etal_JPhysChemA_final.pdf.jpg9-oct-2019Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test CasesBrémond, Éric; Ciofini, Ilaria; Sancho-Garcia, Juan-Carlos, et al
Acceso abiertoRuiz-Delgado_etal_2021_ChemEurJ_final.pdf.jpg22-mar-2021Dynamic Covalent Properties of a Novel Indolo[3,2‐b]carbazole DiradicalBadía-Domínguez, Irene; Peña‐Álvarez, Miriam; Wang, Deliang, et al
Acceso abierto2017_Olivier_etal_JMaterChemC_final.pdf.jpg2017Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationshipsOlivier, Yoann; Moral, Mónica; Muccioli, Luca, et al
Acceso abierto2016_Sancho-Garcia_etal_JPhysChemC_final.pdf.jpg12-abr-2016Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene MoleculesSancho-Garcia, Juan-Carlos; Moral, Mónica; Pérez-Jiménez, Ángel J.
Acceso abiertoBremond_etal_2022_JChemTheoryComput_preprint.pdf.jpg27-dic-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
Acceso abiertoSandoval-Salinas_etal_2023_PhysChemChemPhys.pdf.jpg6-abr-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
Acceso abierto2019_San-Fabian_Sancho_Computation.pdf.jpg3-nov-2019Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital DegeneracySan-Fabián, Emilio; Sancho-Garcia, Juan-Carlos
Acceso abiertoRicci_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
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