Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.

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http://www.wikidata.org/entity/Q38125920
Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs.Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.Astrochemistry of transition metals? The selected cases of [FeN](+), [FeNH](+) and [(CO)2FeN](+): pathways toward CH3NH2 and HNCO.On the inclusion of post-MP2 contributions to double-hybrid density functionals.Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.Mechanism of the Copper/TEMPO-Catalyzed Aerobic Oxidation of Alcohols.General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit.Mechanistic Aspects of Aryl-Halide Oxidative Addition, Coordination Chemistry, and Ring-Walking by Palladium.Quadratic integrand double-hybrid made spin-component-scaled.The shell model for the exchange-correlation hole in the strong-correlation limit.Ultraslow isomerization in photoexcited gas-phase carbon cluster [Formula: see text].Double-hybrid density functionals
P2860

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.

Item
http://www.wikidata.org/entity/Q38125920
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article científic
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article scientifique
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articol științific
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articolo scientifico
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artigo científico
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artigo científico
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artigo científico
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artículo científico
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Double-hybrid density function ...... o get the best of both worlds.
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type
label
Double-hybrid density function ...... o get the best of both worlds.
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Double-hybrid density function ...... o get the best of both worlds.
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Double-hybrid density function ...... to get the best of both worlds
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698