Skip to search formSkip to main contentSkip to account menu

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… 
Wikipedia (opens in a new tab)

Related topics

Related topics

13 relations
Ab initio quantum chemistry methodsComputational chemistryElectronic band structureGaussian (software)

Broader (1)

Density functional theory

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2008
2008
Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters
National Science Foundation of China [20673104, 50121202]; National Basic Research Program of China [2004CB719901, 2006CB922004] 
2008
2008
Rees polycyanated hydrocarbons and related compounds are extremely powerful Brønsted superacids in the gas-phase and DMSO—a density functional B3LYP study
The spatial structure and acidic properties of demethylated Rees hydrocarbons and related fluoradene, as well as their… 
2005
2005
The role of structural order–disorder for visible intense photoluminescence in the BaZr0.5Ti0.5O3 thin films
Highly Cited
2002
Highly Cited
2002
Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters
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
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes
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
Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations
In this paper we use first principles quantum mechanical methods (B3LYP flavor of density functional theory) to examine the… 
2001
2001
Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using MP2 and density-functional theory methods
Highly Cited
2000
Highly Cited
2000
Computational studies on carbohydrates: I. Density functional ab initio geometry optimization on maltose conformations
Ab initio geometry optimization was carried out on 10 selected conformations of maltose and two 2‐methoxytetrahydropyran… 
Highly Cited
1999
Highly Cited
1999
Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach
Highly Cited
1995
Highly Cited
1995
The geometry of pyrazole: A test for ab initio calculations
Ab initio calculations on the structure of pyrazole have been carried out at different levels of accuracy. At the Hartree‐Fock… 
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)