1. RUA

Buscar


Filtros actuales:

Comenzar una nueva búsqueda

Añadir filtros:

Utilice filtros para refinar los resultados de la búsqueda.

 | 
Resultados 1-10 de 16.
Hits de ítem:
Items
AccesoVista previaFecha de publicaciónTítuloAutor/es
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.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
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; Sancho-Garcia, Juan-Carlos; Joubert, Laurent; Adamo, Carlo
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; Pérez-Jiménez, Ángel J.; Olivier, Yoann; Adamo, Carlo
Acceso abiertoLi_etal_2021_RSCAdv.pdf.jpg29-jul-2021Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbonsLi, Hanwei; Brémond, Éric; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
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.; San-Fabián, Emilio; Adamo, Carlo; Sancho-Garcia, Juan-Carlos
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.; Ciofini, Ilaria; Scalmani, Giovanni; Frisch, Michael J.; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
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; Adamo, Carlo; Brémond, Éric
Acceso restringidoLi_etal_2021_JOrgChem_final.pdf.jpg6-abr-2021Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo ApproachLi, Hanwei; Tirri, Bernardino; Brémond, Éric; Sancho-Garcia, Juan-Carlos; Adamo, Carlo
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; Adamo, Carlo
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; Sancho-Garcia, Juan-Carlos

Descubre