Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals.
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Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNECold denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers.Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.Structure Prediction for Surface-Induced Phases of Organic Monolayers: Overcoming the Combinatorial Bottleneck.Key Role of End-Capping Groups in Optoelectronic Properties of Poly-p-phenylene Cation RadicalsDensity-functional errors in ionization potential with increasing system size.Controlling Molecular Doping in Organic Semiconductors.Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost.Isoindigo-3,4-Difluorothiophene Polymer Acceptors Yield "All-Polymer" Bulk-Heterojunction Solar Cells with over 7 % Efficiency.The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.Applying strong external electric field to thiophene-based oligomers: A promising approach to upgrade semiconducting performance.On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)-fullerene complexes: the influence of optimally tuned density functionals.A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.Fused electron deficient semiconducting polymers for air stable electron transport.Light-harvesting capabilities of low band gap donor-acceptor polymers.Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies.Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states.Rational Design of Molecular Fluorophores for Biological Imaging in the NIR-II Window.Thieno[3,4-c]pyrrole-4,6-dione-3,4-difluorothiophene Polymer Acceptors for Efficient All-Polymer Bulk Heterojunction Solar Cells.Global and local curvature in density functional theory.Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings.Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems.Iron-based trinuclear metal-organic nanostructures on a surface with local charge accumulation
P2860
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P2860
Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals.
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article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
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artículo científico
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name
Organic electronic materials: ...... -separated hybrid functionals.
@en
type
label
Organic electronic materials: ...... -separated hybrid functionals.
@en
prefLabel
Organic electronic materials: ...... -separated hybrid functionals.
@en
P356
P1476
Organic electronic materials: ...... -separated hybrid functionals.
@en
P304
P356
10.1021/AR500021T
P407
P577
2014-04-30T00:00:00Z