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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.
2011
2011
Density functional theory study on the molecular structure of loganin
A. K. Pandey
,
S. Siddiqui
,
A. Dwivedi
,
K. Raj
,
N. Misra
2011
Corpus ID: 95724351
The computational Quantum Chemistry (QC) has been used for different types of problems, for example: structural biology, surface…
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2010
2010
IR Spectra and Vibrational Modes of the Hydrofluoroethers CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and Corresponding Alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H~!2010-03-11~!2010-05-19~!2010-08-06~!
J. Stevens
,
Lindsey D. Macomber
,
L. W. Davis
2010
Corpus ID: 93193447
The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H…
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2009
2009
Theoretical and experimental investigations on the structure and vibrational spectra of 6-amino-3-methyl-1-phenyl-1H-pyrazolo- (3,4-b)pyridine-5-carboxylic acid and 6,7-dihydro-3-methyl-6- -oxo-1…
Khaled Bahgat
,
Nazm Al-Den Jasem
,
T. El‐Emary
2009
Corpus ID: 93066850
The solid phase FT-IR and FT-Raman spectra of 6-amino-3-methyl- -1-phenyl-1H-pyrazolo(3,4-b)pyridine-5-carboxylic acid (PYRPCA…
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2009
2009
Theoretical Study of Reactivity Based on the Hard-Soft/Acid-base (HSAB) in Isatoic Anhydride and Some Derivatives
2009
Corpus ID: 53054890
In order to utilize the great chemical potential of isatoic anhidryde (ISA) as a precursor of several derived products, it was…
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2008
2008
Thermochemistry and bond energies of nitro -alkanes, -alkenes, -carbonyls and corresponding nitrites
Surawee Snitsiriwat
2008
Corpus ID: 103682090
THERMOCHEMISTRY AND BOND ENERGIES OF NITRO -ALKANES, -ALKENES, -CARBONYLS AND CORRESPONDING NITRITES by Suarwee Snitsiriwat…
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2003
2003
Structure, Stability and Interaction Studies on Nucleotide Analogue Systems
P. Kolandaivel
,
R. Kanakaraju
2003
Corpus ID: 84327713
Most of the biological molecules have a good interaction with water molecules. The hydrogen bonding interactions with the…
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2003
2003
Extension of the Karplus Relationship for NMR Spin-Spin Coupling Constants to Nonplanar Ring Systems : Pseudorotation of Tetrahydrofuran
Anan Wu
,
D. Cremer
2003
Corpus ID: 18724621
Karplus relationships for all 26 NMR spin-spin coupling constants (SSCCs) J of the pseudorotating tetrahydrofuran (THF) molecule…
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2002
2002
Vibronic spectroscopy of the H-bonded aminophenol–water complex
P. Meenakshi
,
N. Biswas
,
S. Wategaonkar
2002
Corpus ID: 95626705
In this work, the vibronic spectroscopy of the p-aminophenol–water 1:1 complex is presented. The S1 vibrational energy levels of…
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2000
2000
Vibrational Analysis of Dopamine Neutral Base based on Density Functional Force Field
Seongweon Park
,
Nam Su Lee
,
Sang-Hoon Lee
2000
Corpus ID: 56313492
Vibrational properties of dopamine neutral species in powder state have been studied by means of the normal mode analysis based…
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1997
1997
NMR Shieldings in Benzoyl and 2-Hydroxybenzoyl Compounds. Experimental versus GIAO Calculated Data
H. Lampert
,
W. Mikenda
,
Alfred Karpfen
,
H. Kählig
1997
Corpus ID: 94865331
GIAO-calculated NMR chemical shifts (1H, 13C, and 17O) as obtained at various computational levels are reported for the three…
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