B3LYP

Acronym

Definition

B3LYP

Becke 3-Parameter (Exchange), Lee, Yang and Parr (correlation; density functional theory)

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Computational methods Functional calculations of quantum chemical density were carried out with the 03 version of a Gaussian suite of programs (17) using the B3LYP functions (18), (19) combined with the standard 6-31g(d), 6-31 + g(d,p), and 6-311 + g(3df,2pd) basis seta. Molecular design and application of divinyl monomers to synthesis of ... by Chen, Song; Li, Xiao Yn / JCT Research Another approach would be to use a semiempirical hybrid functional like B3LYP (17), (18) which is seen to work well in solid-state calculations for modeling the band gap (19), but density functional theory (DFT) is notorious for underestimating the band gap sometimes by a factor 2 or more (16), particularly for molecular systems, although DFT is excellent for estimating total energies in systems similar to PMVC (20). Electronic structure evidence for all-trans poly(methylvinylidene ... by Xiao, Jie; Poulsen, Matt; Reddy, D. Sahadeva; Takacs, J.M.; Losovyj, Y.B.; Dowben, P.A. / Polymer Engineering and Science B3LYP calculated interaction energies predict low energy conformations for complex systems of perfluorinated fatty acid interactions with cysteine, methionine, and tripeptides consisting of one of either sulfur containing amino acid with glycine end sites. Chemistry and chemical engineering by Journal of the Mississippi Academy of Sciences	B2L B2M B2MG B2MML B2N B2P B2P2 B2PA B2PB B2R B2S B2SB B2T B2TB B2TF B2TR B2TSCLS B2W B2X B3 B3D B3DS3 B3E B3F B3G B3LYP B3MD B3P B3R B3RP B3S B3ZS B4 B40 B460 B4B B4BC B4C B4COE B4D B4E B4K B4M B4MV B4N B4P B4S B4TB B4U B4UC B4UG	B2P B2P2 B2PA B2PB B2R B2S B2S B2S1E B2SB B2T B2TB B2TF B2TR B2TSCLS B2W B2X B3 B3 Jazz Orchestra B3 security B33r B33r B33r B3D B3DS3 B3E B3E B3F B3G B3LYP B3MD B3P B3R B3RP B3S B3ZS B4 B4 B4 B40 B460 B4B B4BC B4C B4COE B4D B4E B4E B4free B4K B4M B4MV B4N B4N B4P B4S B4TB B4U

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Computational methods Functional calculations of quantum chemical density were carried out with the 03 version of a Gaussian suite of programs (17) using the B3LYP functions (18), (19) combined with the standard 6-31g(d), 6-31 + g(d,p), and 6-311 + g(3df,2pd) basis seta.

Molecular design and application of divinyl monomers to synthesis of ... by Chen, Song; Li, Xiao Yn / JCT Research

Another approach would be to use a semiempirical hybrid functional like B3LYP (17), (18) which is seen to work well in solid-state calculations for modeling the band gap (19), but density functional theory (DFT) is notorious for underestimating the band gap sometimes by a factor 2 or more (16), particularly for molecular systems, although DFT is excellent for estimating total energies in systems similar to PMVC (20).

Electronic structure evidence for all-trans poly(methylvinylidene ... by Xiao, Jie; Poulsen, Matt; Reddy, D. Sahadeva; Takacs, J.M.; Losovyj, Y.B.; Dowben, P.A. / Polymer Engineering and Science

B3LYP calculated interaction energies predict low energy conformations for complex systems of perfluorinated fatty acid interactions with cysteine, methionine, and tripeptides consisting of one of either sulfur containing amino acid with glycine end sites.

Chemistry and chemical engineering by Journal of the Mississippi Academy of Sciences