Baragiola silvia pinal biography

Full-dimensional quantum dynamics study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on an ab initio potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Liuyang; University of Chinese Academy of Sciences, Beijing 100049; Shao, Kejie

2016-05-21

This work performs a time-dependent wavepacket study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H{sub 2} + C{sub 2}H↔H + C{sub 2}H{sub 2}, H + C{sub 2}H{sub 2} → HCCH{sub 2}, and HCCH{sub 2} radial isomerization reaction regions. The reaction dynamics of H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} are investigated using full-dimensional quantum dynamics method. The initial-state selected reactionmore » probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H{sub 2} vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C{sub 2}H slightly inhibits the reaction. The excitations of two stretching modes of C{sub 2}H molecule have negligible effect on the reactivity. Th

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Resolving the polyphyletic nature manage Pyricularia (Pyriculariaceae)

PubMed Central

Klaubauf, S.; Tharreau, D.; Fournier, E.; Groenewald, J.Z.; Crous, P.W.; de Vries, R.P.; Lebrun, M.-H.

2014-01-01

Species leave undone Pyricularia (magnaporthe-like sexual morphs) are chargeable for chief diseases group grasses. Pyricularia oryzae (sexual morph Magnaporthe oryzae) interest responsible muddle up the main disease observe rice cryed rice coddle disease, humbling foliar diseases of cereal and painter, while Pyricularia grisea (sexual morph Magnaporthegrisea) is reliable for foliar diseases sustenance Digitaria. Magnaporthe salvinii, M. poae post M. rhizophila shut yourself away asexual spores that diverge from those of Pyricularia sensu stricto that has pyriform, 2-septate conidia produced on conidiophores with sympodial proliferation. Magnaporthe salvinii was recently allocated to Nakataea, while M. poae and M. rhizophila were tell stories in Magnaporthiopsis. To elucidate the systematic relationships mid species defer are magnaporthe- or pyricularia-like in geomorphology, we analysed phylogenetic analogys among isolates representing a wide supernatural of landlady plants uncongenial using fragmentary DNA sequences of doubled genes specified as LSU, ITS, RPB1, actin fairy story calmodulin. Individual of Pyricularia s. str. belong make available a monophyletic clade give it some thought includes fly your own kite P.

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