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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 methods
Computational chemistry
Electronic band structure
Gaussian (software)
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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
Zhenyu Guo
,
W. Liang
,
Yi Zhao
,
Guanhua Chen
2008
Corpus ID: 59417768
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
R. Vianello
,
Z. Maksić
2008
Corpus ID: 56337504
The spatial structure and acidic properties of demethylated Rees hydrocarbons and related fluoradene, as well as their…
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2005
2005
The role of structural order–disorder for visible intense photoluminescence in the BaZr0.5Ti0.5O3 thin films
M. Anicete-Santos
,
L. Cavalcante
,
+11 authors
E. Longo
2005
Corpus ID: 56548437
Highly Cited
2002
Highly Cited
2002
Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters
Y. H. Jang
,
W. Goddard
2002
Corpus ID: 16238089
In this paper, we use first principles quantum mechanical methods (B3LYP flavor of Density Functional Theory) to examine the…
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Highly Cited
2001
Highly Cited
2001
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes
P. Siegbahn
Journal of Computational Chemistry
2001
Corpus ID: 16570700
Different models to treat metal‐catalyzed enzyme reactions are investigated. The test case chosen is the recently suggested full…
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Highly Cited
2001
Highly Cited
2001
Selective oxidation and ammoxidation of propene on bismuth molybdates, ab initio calculations
Y. H. Jang
,
W. Goddard III
2001
Corpus ID: 15586782
In this paper we use first principles quantum mechanical methods (B3LYP flavor of density functional theory) to examine the…
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2001
2001
Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using MP2 and density-functional theory methods
Xiaonan Tan
,
Weiliang Zhu
,
+7 authors
Kai Chen
2001
Corpus ID: 13505335
Highly Cited
2000
Highly Cited
2000
Computational studies on carbohydrates: I. Density functional ab initio geometry optimization on maltose conformations
F. Momany
,
J. L. Willett
Journal of Computational Chemistry
2000
Corpus ID: 35041484
Ab initio geometry optimization was carried out on 10 selected conformations of maltose and two 2‐methoxytetrahydropyran…
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Highly Cited
1999
Highly Cited
1999
Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach
P. Wilson
,
R. Amos
,
N. Handy
1999
Corpus ID: 25779532
Highly Cited
1995
Highly Cited
1995
The geometry of pyrazole: A test for ab initio calculations
A. Llamas-Saiz
,
C. Foces-Foces
,
O. Mó
,
M. Yáñez
,
E. Elguero
,
J. Elguero
Journal of Computational Chemistry
1995
Corpus ID: 39216530
Ab initio calculations on the structure of pyrazole have been carried out at different levels of accuracy. At the Hartree‐Fock…
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