424 research outputs found
Proctolaelaps cossi Duges 1834
No full textProctolaelaps cossi (Dugès , 1834) Gamasus cossi Dugès, 1834: 19. Hypoaspis cossi.— Oudemans, 1902: 19. Eviphis cossi.— Berlese, 1904: 276. Jördensĭa (sic) cossi.— Oudemans, 1936: 214. Jördensia (sic) cossi.— Buitendijk, 1945: 297. Proctolaelaps (Proctolaelaps) cossi.— Evans, 1958 a: 198; Karg, 1985: 197; 1988 a: 446. Proctolaelaps cossi.— Samšiňák, 1960: 306; Treat, 1975: 132; Bregetova, 1977 a: 214; Faraji et al., 2007: 110; Çakmak et al., 2011: 582; Bai, 2013: 97. TYPE DEPOSITORY: not stated. TYPE LOCALITY AND HABITAT: The Netherlands, on willow caterpillar (Cossus (= Trypanus) cossus (L.)), according to Oudemans, 1936: 214) [Animalia: Cossidae]. NOTE: specimens of this species were first described by Lyonet (1829) and referred to as “Pou de la chenille du bois de saule”. A scientific name was only attributed to it by Dugès (1834: 19).Published as part of De Moraes, Gilberto J., Britto, Erika P. J., Mineiro, Jefferson L. De C. & Halliday, Bruce, 2016, Catalogue of the mite families Ascidae Voigts & Oudemans, Blattisociidae Garman and Melicharidae Hirschmann (Acari: Mesostigmata), pp. 1-299 in Zootaxa 4112 (1) on pages 208-209, DOI: 10.11646/zootaxa.4112.1.1, http://zenodo.org/record/39947
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide
No full textEffective generation of molecular cavities in polarizable continuum model by DefPol procedure RID E-4986-2010 RID C-3671-2008
No full textA new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with Linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution. (C) 1999 John Wiley & Sons,Inc
Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals
No full textAn accurate density-functional method for the study of magnetic properties. The PBE0 model
No full textAddition of Hydrocarbons to H-Si(100) in Extra-Mild Conditions: A Novel Mechanism Valid for Single and Multiple C-C Bonds
No full textThe establishment of strong C-Si bonds connecting a molecular moiety to the Si surface has been widely reported with different synthetic recipes, but general and reliable reaction mechanisms have not been described yet for the distinct chemical routes. The coupling of a suitable functional group in the molecule with a reactive termination of the Si surface is a prerequisite for the reaction to happen, and the presence of a C-C multiple bond has long been thought to be necessary for an extra-mild attachment, as in the visible light induced organics-Si anchoring reaction. In this paper, the addition of saturated and unsaturated hydrocarbons to the hydrogenated Si(100) surface has been modeled by density functional theory calculations. The aim is to describe a mechanism allowing for the addition of single C-C bonds to Si(100) and the addition of C=C bonds with preservation of the unsaturation. In fact, both these reactions have been observed recently, but they are not explained by radical-initiated hydrosilylation, the more commonly invoked mechanism for this class of processes. The mechanism proposed here is described by computing the reaction path in the ground state and recomputing the energies in the first excited state. Both for saturated hydrocarbons and for unsaturated hydrocarbons we found that the activation barriers in the excited state reduce to about 60-65% of their ground state value. The barrier lowering is explained in terms of the frontier orbital change along the reaction path. These findings can explain why visible light can activate the formation of a C-Si bond, even if it is not energetic enough to break a H-Si bond
Adsorption of sulfonamide antibiotics onto high silica zeolites: from multidisciplinary model studies to applications to real waters
No full textOwing to their environmental diffusion and persistence, sulfonamide antibiotics (sulfa drugs) are
responsible to induce high level of resistance in bacteria. The sulfonamide anionic nature makes them
highly mobile along soil profile and is responsible for their accumulation into water bodies. In order
to limit the diffusion of resistance determinants, it is of utmost importance to identify adsorbents for
this antibiotic family to be adopted for water cleanup purpose. Three high silica zeolites (Y, MOR,
ZSM-5) have been tested for their capability to extract sulfonamides from water. Kinetics, capacity
and reversibility of the adsorption have been studied along with sulfonamide arrangement into the
porosities of each zeolite [1-3].
The sulfa drugs irreversibly adsorbed onto zeolite Y at ca. 26% on average and with the process
equilibrium reached in less than 1 min [1,3]. The favorable adsorption kinetics was confirmed when
zeolite Y was applied to both fresh and sea waters although the dissolved organic matter occurring
in natural water compartments can be retained as well but with a kinetics less favorable than that
shown by sulfa drugs. The main host-guest & guest-guest interactions between zeolites and sulfa drugs
were defined by IR and SS-NMR analysis, and augmented by computational studies. H-bonds and van
der Waals type interactions between single molecules and zeolite Y or ZSM-5 were responsible for
the irreversible extraction of sulfa drugs from water [1,3]. The occurrence of intramolecular medium
strength H-bond in small sized sulfa drugs upon adsorption inside zeolite Y cage revealed the formation
of dimeric species whose amidic or imidic tautomeric form were identified [1,3]. Rietveld refinement
and IR analysis revealed that sulfa drugs incorporation into MOR caused a close vicinity of the
heterocycle ring to the side pocket oxygens [2,3]. At 65°C, MOR gave rise to a sulfachloropyridazine
reaction product with a 100% selectivity and SNAr mechanism [2]. Among the regeneration strategies
approached, the thermal treatment and solvent extraction gave the best results.
References
[1] I. Braschi, G. Paul, G. Gatti, M. Cossi, L. Marchese. RSC Advances, 3, 7427 (2013).
[2] A. Martucci, M.A. Cremonini, S. Blasioli, L. Gigli, G. Gatti, L. Marchese, I. Braschi. Micropor.
Mesopor. Mat. 170, 274 (2013).
[3] S. Blasioli, A. Martucci, G. Paul, L. Gigli, M. Cossi, C.T Johnston, L. Marchese. J. Coll. Interface.
Sci., 419, 148 (2014)
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION
No full textA combination of a hybrid QM/MM method for large molecules with the continuum solvation method.
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