6 research outputs found
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1,1 Dilithioethylene: A Ground State Triplet Olefin with Nearly Free Rotation About The Double Bond
Association mapping of malting quality traits in UK spring and winter barley cultivar collections
Key Message: Historical malting quality data was collated from UK national and recommended list trial data and used in a GWAS. 25 QTL were identified, with the majority from spring barley cultivar sets. Abstract: In Europe, the most economically significant use of barley is the production of malt for use in the brewing and distilling industries. As such, selection for traits related to malting quality is of great commercial interest. In order to study the genetic basis of variation for malting quality traits in UK cultivars, a historical set of trial data was collated from national and recommended list trials from the period 1988 to 2016. This data was used to estimate variety means for 20 quality related traits in 451 spring barley cultivars, and 407 winter cultivars. Genotypes for these cultivars were generated using iSelect 9k and 50k genotyping platforms, and a genome wide association scan performed to identify malting quality quantitative trait loci (QTL). 24 QTL were identified in spring barley cultivars, and 2 from the winter set. A number of these correspond to known malting quality related genes but the remainder represents novel genetic variation that is accessible to breeders for the genetic improvement of new cultivars.Mark E. Looseley, Luke Ramsay, Hazel Bull, J. Stuart Swanston, Paul D. Shaw, Malcolm Macaulay, Allan Booth, Joanne R. Russell, Robbie Waugh, on behalf of the IMPROMALT Consortium, William T.B. Thoma
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STRUCTURES AND ENERGETICS OF PLANAR AND TETRAHEDRAL DILITHIOMETHANE: A. NEAR DEGENERACY OF SINGLET AND TRIPLET ELECTRONIC STATES
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STRUCTURES AND ENERGETICS OF PLANAR AND TETRAHEDRAL DILITHIOMETHANE: A. NEAR DEGENERACY OF SINGLET AND TRIPLET ELECTRONIC STATES
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1,1 Dilithioethylene: A Ground State Triplet Olefin with Nearly Free Rotation About The Double Bond
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Large Multiconfiguration Self-Consistent-Field Wavefunctions for the Ozone Molecule
The electronic structure of the ozone molecule is of particular interest in light of Goddard's characterization of the ground state as a biradical. Rigorously optimized multiconfiguration self-consistent-field (MCSCF) wavefunctions of varying size have been determined here for ozone via newly developed techniques utilizing the unitary group approach, The largest of these ab initio MCSCF wavefunctions includes 13,413 configurations, i.e., all singly- and doubly-excited configurations relative to the two reference configurations required for the biradical description of ozone. The convergence of the MCSCF procedures is discussed, as well as the structure of the MCSCF wavefunctions, and the effectiveness of different orbital transformations. There is a significant energy difference (0.034 hartrees) between the MCSCF wave-functions involving one and two reference configurations. This gives emphasis to the fact that orbital optimization alone cannot compensate for the exclusion from the wavefunction of importance classes of configurations. A simple test for the determination of the fraction biradical character of systems such as ozone suggests 23% biradical character for O{sub 3} at its equilibrium geometry