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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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Related topics

Related topics

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

Broader (1)

Density functional theory

Papers overview

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Highly Cited
2010
Highly Cited
2010
Hybrid functional studies of the oxygen vacancy in TiO 2
The electronic and structural properties of the oxygen vacancy $({V}_{\text{O}})$ in rutile ${\text{TiO}}_{2}$ are studied using… 
Review
2010
Review
2010
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
Van der Waals (vdW) interactions play a prominent role in the structure and function of organic/organic and organic/inorganic… 
Highly Cited
2004
Highly Cited
2004
Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
Highly Cited
2004
Highly Cited
2004
The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation
The vibrational spectrum of calcite (CaCO3) is evaluated at an ab initio periodic quantum-mechanical level by using the CRYSTAL… 
Highly Cited
2001
Highly Cited
2001
Combined FTIR Matrix Isolation and Ab Initio Studies of Pyruvic Acid: Proof for Existence of the Second Conformer
The molecular structure of pyruvic acid was investigated by matrix isolation FTIR spectroscopy, density functional theory (DFT… 
Highly Cited
1999
Highly Cited
1999
Extension of the platform of applicability of the SM5.42R universal solvation model
Abstract. We present eight new parameterizations of the SM5.42R solvation model: in particular we present parameterizations for… 
Highly Cited
1998
Highly Cited
1998
Comparison of geometries and electronic structures of polyacetylene, polyborole, polycyclopentadiene, polypyrrole, polyfuran, polysilole, polyphosphole, polythiophene, polyselenophene and…
Highly Cited
1998
Highly Cited
1998
Comparative study of BSSE correction methods at DFT and MP2 levels of theory
A comparative study of intermolecular potential energy curves is performed on the complexes H2O(SINGLE BOND)HF, H2O(SINGLE BOND… 
Highly Cited
1997
Highly Cited
1997
CONFORMATIONAL INFORMATION FROM VIBRATIONAL SPECTRA OF STYRENE, TRANS-STILBENE, AND CIS-STILBENE
Two electron correlation theories, second-order Moller−Plesset perturbation (MP2), and density functional (DFT) methods have been… 
Highly Cited
1991
Highly Cited
1991
The Self and Social Conduct: Linking Self-Representations to Prosocial Behavior
Two studies examined how situational variables and personal factors affect peoples' immediate representations of self and how… 
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