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Browsing by Author Adamo, Carlo

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AccessPreviewIssue DateTitleAuthor(s)
Acceso abierto2013_DiMeo_etal_JCP.pdf.jpg22-Oct-2013Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compoundsDi Meo, Florent; Trouillas, Patrick; Adamo, Carlo, 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
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 abiertoLi_etal_2024_PhysChemChemPhys_preprint.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 abierto2016_Sancho_etal_TheorChemAcc_rev.pdf.jpgJan-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.
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 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 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-Apr-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 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
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