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Buscar por Autor Sancho-Garcia, Juan-Carlos

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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
Acceso abierto2019_Ortiz_etal_NanoLett_final.pdf.jpg31-jul-2019Exchange Rules for Diradical π-Conjugated HydrocarbonsOrtiz-Cano, Ricardo; Boto, Roberto A.; García-Martínez, Noel, et al
Acceso abiertoSandoval-Salinas_etal_2023_JChemPhys_final.pdf.jpg23-ene-2023Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versionsSandoval-Salinas, María Eugenia; Brémond, Éric; Pérez-Jiménez, Ángel J., et al
Acceso restringidoCPL-535-2012-136.pdf.jpg11-may-2012Extending the applicalibility of the PBE0-DH double-hybrid model to weak interactionsSancho-Garcia, Juan-Carlos
Acceso abierto2015_Perez_Sancho_ChemPhys_final.pdf.jpg28-sep-2015Extracting dimer structures from simulations of organic-based materials using QM/MM methodsPérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abierto2019_Badia-Dominguez_etal_ACSOmega.pdf.jpg4-mar-2019Formation of Cyclophane Macrocycles in Carbazole-Based Biradicaloids: Impact of the Dicyanomethylene Substitution PositionBadía-Domínguez, Irene; Pérez-Guardiola, Andrés; Sancho-Garcia, Juan-Carlos, et al
Acceso abierto2019_Perez-Guardiola_etal_PhysChemChemPhys_final.pdf.jpg8-ene-2019From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methodsPérez-Guardiola, Andrés; Ortiz-Cano, Ricardo; Sandoval-Salinas, María Eugenia, et al
Acceso abiertoOrtiz_etal_2022_PhysRevMaterials.pdf.jpg19-ene-2022Frustrated magnetic interactions in a cyclacene crystalOrtiz-Cano, Ricardo; Sancho-Garcia, Juan-Carlos; Fernández-Rossier, Joaquín
Acceso abierto2019_Pershin_etal_NatureComm.pdf.jpg5-feb-2019Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent moleculesPershin, Anton; Hall, David; Lemaur, Vincent, et al
Acceso abiertoDai_etal_2023_Chemistry.pdf.jpg11-mar-2023Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and CyclacenesDai, Yasi; Sancho-Garcia, Juan-Carlos; Negri, Fabrizia
Acceso abiertoMemories-Xarxes-I3CE-2017-18-120.pdf.jpg2018Implementación y evaluación del método POGIL en la facultad de CienciasLópez-Bernabeu, Sara; Molina Jaldo, Eva Violeta; Sancho-Garcia, Juan-Carlos, et al
Acceso abierto2016_Sancho_etal_JPhysChemA_final.pdf.jpg22-feb-2016Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell SystemsSancho-Garcia, Juan-Carlos; Pérez-Jiménez, Ángel J.; Savarese, Marika, et al
Acceso abierto2015_Climent_etal_ChemPhysChem_final.pdf.jpg18-may-2015Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?Climent-Medina, José-Vicente; Pérez-Jiménez, Ángel J.; Moral, Mónica, et al
Acceso abiertoSalvitti_etal_2020_JPhysChemA_final.pdf.jpg10-abr-2020Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based MethodsSalvitti, Giovanna; Negri, Fabrizia; Pérez-Jiménez, Ángel J., et al
Acceso abierto2013_Bousquet_etal_JCTC_final.pdf.jpg20-jun-2013Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark SetsBousquet, Diane; Brémond, Éric; Sancho-Garcia, Juan-Carlos, et al
Acceso abiertoMishra_etal_2021_NatureChem_final.pdf.jpg10-may-2021Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag peripheryMishra, Shantanu; Yao, Xuelin; Chen, Qiang, et al
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