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Browsing by Author Brémond, Éric

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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
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 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 abierto2016_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
Acceso restringidoLi_etal_2021_JOrgChem_final.pdf.jpg6-Apr-2021Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo ApproachLi, Hanwei; Tirri, Bernardino; Brémond, Éric, et al
Acceso abierto2018_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
Acceso abiertoJCP-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
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, et al
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 abiertoBremond_etal_2022_JPhysChemA_final.pdf.jpg19-Apr-2022Double Hybrids and Noncovalent Interactions: How Far Can We Go?Brémond, Éric; Li, Hanwei; Sancho-Garcia, Juan-Carlos, et al
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 abiertoBremond_etal_2022_JChemTheoryComput_preprint.pdf.jpg27-Dec-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_JChemPhys_final.pdf.jpg23-Jan-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 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 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 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 abierto2015_Bousquet_etal_TheorChemAcc_final.pdf.jpgJan-2015Non-parametrized functionals with empirical dispersion corrections: A happy match?Bousquet, Diane; Brémond, Éric; 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 abierto2016_Bremond_etal_AccChemRes_rev.pdf.jpg5-Aug-2016Nonempirical Double-Hybrid Functionals: An Effective Tool for ChemistsBrémond, Éric; Ciofini, Ilaria; Sancho-Garcia, Juan-Carlos, et al
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, et al
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