about
Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge TransferNonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems.Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.How important is self-consistency for the dDsC density dependent dispersion correction?Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example.A power series revisit of the PBE exchange density-functional approximation: The PBEpow model.Quadratic integrand double-hybrid made spin-component-scaled.Accuracy of TD-DFT Geometries: A Fresh LookTD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial DyesDFT and Proton Transfer Reactions: A Benchmark Study on Structure and KineticsComputational Insights into Excited-State Proton-Transfer Reactions in Azo and Azomethine DyesThe nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexesPhotophysical properties of NIR-emitting fluorescence probes: insights from TD-DFTRange-Separated Double-Hybrid Functional from Nonempirical ConstraintsDoubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0Seeking for parameter-free double-hybrid functionals: the PBE0-DH modelCommunication: rationale for a new class of double-hybrid approximations in density-functional theoryCommunication: one third: a new recipe for the PBE0 paradigmCommunication: double-hybrid functionals from adiabatic-connection: the QIDH modelVisualizing and Quantifying Interactions in the Excited StatePartnering dispersion corrections with modern parameter-free double-hybrid density functionalsDouble-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test CasesCommunication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH modelssp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximationsRange-separated hybrid density functionals made simpleSmall Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Éric Brémond
@ast
Éric Brémond
@en
Éric Brémond
@es
Éric Brémond
@nl
Éric Brémond
@sl
type
label
Éric Brémond
@ast
Éric Brémond
@en
Éric Brémond
@es
Éric Brémond
@nl
Éric Brémond
@sl
prefLabel
Éric Brémond
@ast
Éric Brémond
@en
Éric Brémond
@es
Éric Brémond
@nl
Éric Brémond
@sl
P1053
J-9459-2015
P106
P21
P31
P3829
P496
0000-0002-8646-9365
P569
2000-01-01T00:00:00Z