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AccesoVista previaFecha de publicaciónTítuloAutor/es
Acceso restringidoLi_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
Acceso abiertoRodriguez‐Mayorga_etal_2024_JComputChem.pdf.jpg11-ene-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
EmbargadoBremond_etal_2023_JChemPhys.pdf.jpg15-dic-2023SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functionalBrémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos, et al
EmbargadoBremond_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
Acceso abiertoBesalu-Sala_etal_2023_JChemTheoryComput_final.pdf.jpg11-sep-2023RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical PropertiesBesalú-Sala, Pau; Bruneval, Fabien; Pérez-Jiménez, Ángel J., et al
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 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 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 abiertoSancho-Garcia_etal_2022_ElectronStruct_final.pdf.jpg28-oct-2022Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculationsSancho-Garcia, Juan-Carlos; Brémond, Éric; Pérez-Jiménez, Ángel J., et al
Acceso abiertoBremond_etal_2022_JChemPhys_final.pdf.jpg5-abr-2022Tackling an accurate description of molecular reactivity with double-hybrid density functionalsBrémond, Éric; Li, Hanwei; Pérez-Jiménez, Ángel J., et al
Acceso abiertoBremond_etal_2022_PhysChemChemPhys_accepted.pdf.jpg20-ene-2022Stability of the Polyynic Form of C18, C22, C26, and C30 Nanorings: A Challenge Tackled by Range-Separated Double-Hybrid Density FunctionalsBrémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo, et al
Acceso abiertoSancho-Garcia_etal_2021_JChemPhys_accepted.pdf.jpg2-dic-2021Violation of Hund's Rule in Molecules: Predicting the Excited-State Energy Inversion by TD-DFT with Double-Hybrid MethodsSancho-Garcia, Juan-Carlos; Brémond, Éric; Ricci, Gaetano, et al
Acceso abiertoOmist_etal_2021_PhysChemChemPhys_accepted.pdf.jpg1-oct-2021peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical CharacterOmist, Alicia; Ricci, Gaetano; Derradji, Amel, et al
Acceso abiertoBremond_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
Acceso abiertoPerez-Jimenez_Sancho-Garcia_2020_AdvTheorySimul_final.pdf.jpgoct-2020Theoretical Insights for Materials Properties of Cyclic Organic NanoringsPérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos
Acceso abiertoBremond_etal_2020_JChemPhys_final.pdf.jpg26-jun-2020Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameterBrémond, Éric; Pérez-Jiménez, Ángel J.; Sancho-Garcia, Juan-Carlos, et al
Acceso abiertoHernandez-Martinez_etal_2020_IntJQuantumChem_final.pdf.jpg5-jun-2020Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigationHernández-Martínez, Laura; Brémond, Éric; Pérez-Jiménez, Ángel J., et al
Acceso abiertoMoral_etal_2020_JPhysChemA_final.pdf.jpg12-abr-2020Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped CompoundsMoral, Mónica; Navarro, Amparo; Pérez-Jiménez, Ángel J., 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 abierto2019_Bremond_etal_JChemPhys.pdf.jpg4-dic-2019sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximationsBrémond, Éric; Pérez-Jiménez, Ángel J.; Adamo, Carlo, et al
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