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Hybrid functional

Known as: B3LYP, HSE, Heyd-Scuseria-Ernzerhof functional 
Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a… 
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Papers overview

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2008
2008
National Science Foundation of China [20673104, 50121202]; National Basic Research Program of China [2004CB719901, 2006CB922004] 
2008
2008
The spatial structure and acidic properties of demethylated Rees hydrocarbons and related fluoradene, as well as their… 
Highly Cited
2002
Highly Cited
2002
In this paper, we use first principles quantum mechanical methods (B3LYP flavor of Density Functional Theory) to examine the… 
Highly Cited
2001
Highly Cited
2001
Different models to treat metal‐catalyzed enzyme reactions are investigated. The test case chosen is the recently suggested full… 
Highly Cited
2001
Highly Cited
2001
In this paper we use first principles quantum mechanical methods (B3LYP flavor of density functional theory) to examine the… 
Highly Cited
2000
Highly Cited
2000
Ab initio geometry optimization was carried out on 10 selected conformations of maltose and two 2‐methoxytetrahydropyran… 
Highly Cited
1995
Highly Cited
1995
Ab initio calculations on the structure of pyrazole have been carried out at different levels of accuracy. At the Hartree‐Fock…