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Trilisa M. Perrine Rajat K. Chaudhuri Karl F. Freed 《International journal of quantum chemistry》2005,105(1):18-33
Simple and quadratic Padé resummation methods are applied to high‐order series from multireference many‐body perturbation theory (MR‐MBPT) calculations using various partitioning schemes (Møller–Plesset, Epstein–Nesbet, and forced degeneracy) to determine their efficacy in resumming slowly convergent or divergent series. The calculations are performed for the ground and low‐lying excited states of (i) CH2, (ii) BeH2 at three geometries, and (iii) Be, for which full configuration interaction (CI) calculations are available for comparison. The 49 perturbation series that are analyzed include those with oscillatory and monotonic divergence and convergence, including divergences that arise from either frontdoor or backdoor intruder states. Both the simple and quadratic Padé approximations are found to speed the convergence of slowly convergent or divergent series. However, the quadratic Padé method generally outperforms the simple Padé resummation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
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Treatment of nitropyrimidine derivatives with (N-substituted) hydrazines (2 equiv.) gave 1-(substituted)-3,5-diamino-4-nitropyrazole, providing a very mild conversion of pyrimidines into pyrazoles. This reaction provided a convenient route to precursors for new efficient and insensitive explosives. 相似文献
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Anika Singh Yuan Shi Perrine Magreault David D. Kitts Maciej Jarzbski Przemysaw Siejak Anubhav Pratap-Singh 《Molecules (Basel, Switzerland)》2021,26(13)
Plant-based protein sources have a characteristic aroma that limits their usage in various meat-alternative formulations. Despite being the most popular plant-based protein, the allergenicity of soy protein severely restricts the potential adoption of soy protein as an animal substitute. Thereby, allergen-free plant-protein sources need to be characterized. Herein, we demonstrate a rapid solid-phase-microextraction gas-chromatography/mass-spectrometry (SPME-GC/MS) technique for comparing the volatile aroma profile concentration of two different allergen-free plant-protein sources (brown rice and pea) and comparing them with soy protein. The extraction procedure consisted of making a 1:7 w/v aqueous plant protein slurry, and then absorbing the volatile compounds on an SPME fibre under agitation for 10 min at 40 °C, which was subsequently injected onto a GC column coupled to an MS system. Observed volatile concentrations were used in conjunction with odour threshold values to generate a Total Volatile Aroma Score for each protein sample. A total of 76 volatile compounds were identified. Aldehydes and furans were determined to be the most dominant volatiles present in the plant proteins. Both brown rice protein and pea protein contained 64% aldehydes and 18% furans, with minor contents of alcohols, ketones and other compounds. On the other hand, soy protein consisted of fewer aldehydes (46%), but a more significant proportion of furans (42%). However, in terms of total concentration, brown rice protein contained the highest intensity and number of volatile compounds. Based on the calculated odour activity values of the detected compounds, our study concludes that pea proteins could be used as a suitable alternative to soy proteins in applications for allergen-free vegan protein products without interfering with the taste or flavour of the product. 相似文献
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Hiren Solanki Carlos Angulo-Preckler Kevin Calabro Navdeep Kaur Perrine Lasserre Bastien Cautain Mercedes de la Cruz Fernando Reyes Conxita Avila Olivier P. Thomas 《Tetrahedron letters》2018,59(36):3353-3356
Following ecological and chemical screenings, the Antarctic sponge Phorbas areolatus was chemically investigated for the first time. Three new suberitane derivatives named isosuberitenone B, 19-episuberitenone B, and isoxaspirosuberitenone were identified together with the known compounds suberitenones A and B, and oxaspirosuberitenone after a thorough inspection of their NMR data. These compounds were found to exhibit moderate cytotoxic activity and their presence in this sponge rules out their use as a chemotaxonomic marker for Suberites sponges. 相似文献
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The basic methods of constructing the sets of mutually unbiased bases in the Hilbert space of an arbitrary finite dimension are reviewed and an emerging link between them is outlined. It is shown that these methods employ a wide range of important mathematical concepts like, e.g., Fourier transforms, Galois fields and rings, finite, and related projective geometries, and entanglement, to mention a few. Some applications of the theory to quantum information tasks are also mentioned. 相似文献
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Perrine Pivette Vincent Faivre Georges Daste Michel Ollivon Sylviane Lesieur 《Journal of Thermal Analysis and Calorimetry》2009,98(1):47-55
Two lipid binders, glyceryl behenate and paraffin wax, were examined regarding their ability to be used in a prilling process.
Prilling has the advantage to produce microgranules very reproducible in size and shape but involves ultrafast cooling of
liquid droplets. The different steps to produce solid micropheres from the molten state were successfully modelled to predict
crystallisation time as a function of the binder used. Bulk versus microgranules characterization by differential scanning
calorimetry, X-ray diffraction and microscopies showed the peculiar suitability of the 50/50 mixture of the two lipid binders
for prilling, in agreement with the theoretical approach. 相似文献
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Cynthia?L.?Perrine Matthias?Zeller John?Woolcock Allen?D.?HunterEmail author 《Journal of chemical crystallography》2005,35(9):717-721
The title compound, ferrocenyl amine, was found to crystallize in the tetragonal space group I41/a with a = 23.5540(15), b = 5.8964(8) Å, and Z = 16. The individual molecules are interconnected by N–H⋅ < eqid1 > ⋅N bridges forming an infinite chain of hydrogen bonds in the direction of the four fold screw-axis, giving ferrocenyl amine a similar symmetry to that found for tetrameric clusters in liquid ammonia. 相似文献