Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 237,159,868 papers from all fields of science
Search
Sign In
Create Free Account
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…
Expand
Wikipedia
(opens in a new tab)
Create Alert
Alert
Related topics
Related topics
13 relations
Ab initio quantum chemistry methods
Computational chemistry
Electronic band structure
Gaussian (software)
Expand
Broader (1)
Density functional theory
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2011
2011
Molecular structure, vibrational spectra and NBO analysis on 1N-acetyl-3-(2, 4dichloro-5-fluoro-phenyl)-5-(p-methyl-phenyl)-2-pyrazoline using DFT method
Rui-Zhou Zhang
,
Xiao‐Hong Li
,
Xian-zhou Zhang
2011
Corpus ID: 53073258
Quantum chemical calculations of molecular geometry, harmonic vibrational frequencies and bonding features of 1N-acetyl-3-(2,4…
Expand
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…
Expand
2003
2003
A model for Al2O3 ALD conformity and deposition rate from oxygen precursor reactivity
G. Prechtl
,
A. Kersch
,
G. Schulze
,
Icking-Konert
,
W. Jacobs
2003
Corpus ID: 55893169
The atomic layer deposition of alumina using TMA (Trimethyl-aluminum) and O3, O (atomic oxygen), or H2O into high aspect ratio…
Expand
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…
Expand
2000
2000
Use of X-ray Charge Densities in the Calculation of Intermolecular Interactions and Lattice Energies: Application to Glycylglycine, dl-Histidine, and dl-Proline and Comparison with Theory
Y. Abramov
,
A. Volkov
,
Guang Wu
,
P. Coppens
2000
Corpus ID: 18935284
Experimental X-ray charge densities from low-temperature data are used in the evaluation of the intermolecular interactions and…
Expand
2000
2000
Atomic Mean Dipole Moment Derivatives and GAPT Charges
A. E. Oliveira
,
A. Haiduke
,
R. Bruns
2000
Corpus ID: 93112858
Mean dipole moment derivatives determined from gas-phase infrared fundamental intensity data for 30 molecules are compared with…
Expand
2000
2000
Vibrational Analysis of Dopamine Neutral Base based on Density Functional Force Field
Seongweon Park
,
Nam Su Lee
,
Sang Ho 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…
Expand
1998
1998
Theoretical Studies of Ag−Ag Closed-Shell Interaction in the Silver(I) Dimer Bis-μ-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine) Dinitrato Disilver(I): A RHF and Density Functional Study
Jaouad El-Bahraoui
,
J. Molina
,
D. P. Olea
1998
Corpus ID: 96989428
Calculations on [Ag(NHCHNH)]2 and [Ag(dmtp)(NO3)]2 complexes have been performed at RHF, DFT (B3LYP), and MP2 levels. Geometry…
Expand
1997
1997
NMR Shieldings in Benzoyl and 2-Hydroxybenzoyl Compounds. Experimental versus GIAO Calculated Data
H. Lampert
,
W. Mikenda
,
A. 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…
Expand
1997
1997
INELASTIC NEUTRON SCATTERING STUDY OF HYDROGEN-BONDED SOLID FORMAMIDE AT 15 K
C. N. Tam
,
P. Bouř
,
J. Eckert
,
F. Trouw
1997
Corpus ID: 49231605
Cheok N. Tam,*,† Petr Bour,‡ Juergen Eckert,§ and Frans R. Trouw† Intense Pulsed Neutron Source DiVision, Argonne National…
Expand