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101.
The diazocarbene radical, CNN, and the ions CNN+ and CNN? were investigated at a high level of theory. Very accurate structural parameters for the states X 3Σ? and A 3Π of CNN, and X 2Π of both CNN+ and CNN? were obtained with the UCCSD(T) method using correlated-consistent basis functions with extrapolations to the complete basis set limit, with valence only and also with all electrons correlated. Harmonic and anharmonic frequencies were obtained for all species and the Renner parameter and average frequencies evaluated for the Π states. At the UCCSD(T)/CBST-5 level of theory, Δf H(0 K) = 138.89 kcal/mol and Δf H(298 K) = 139.65 kcal/mol were obtained for diazocarbene; for the ionization potential and the electron affinity of CNN, 10.969 eV (252.95 kcal/mol), and 1.743 eV (40.19 kcal/mol), respectively, are predicted. Geometry optimization was also carried out with the CASSCF/MRCI/CBST-5 approach for the states X 3Σ?, A 3Π, and a 1Δ of CNN, and with the CASSCF/MRSDCI/aug-cc-pVTZ approach for the states b 1Σ+, c 1Π, d 1Σ?, and B 3Σ?, and excitation energies (Te) evaluated. Vertical energies were calculated for 15 electronic states, thus improving on the accuracy of the five transitions already described, and allowing for a reliable overview of a manifold of other states, which is expected to guide future spectroscopic experiments. This study corroborates the experimental assignment for the vertical transition X 3Σ? ← E 3Π. 相似文献
102.
Alexandre Brouste Marina Kleptsyna Alexandre Popier 《Statistical Inference for Stochastic Processes》2012,15(2):133-149
We consider a controlled linear differential equation which is partially observed with an additive fractional noise. In this setting, we study the asymptotic (for large observation time) design problem of the input and give an efficient estimator of the unknown signal drift parameter. The optimal estimation input is deduced. The consistency, asymptotic normality and convergence of the moments of the MLE are established. 相似文献
103.
We study an LC circuit implemented using a current-biased Josephson junction (CBJJ) as a tunable coupler for superconducting qubits. By modulating the bias current, the junction can be tuned in and out of resonance and entangled with the qubits coupled to it. One can thus implement two-qubit operations by mediating entanglement. We consider the examples of CBJJ and charge-phase qubits. A simple recoupling scheme leads to a generalization to arbitrary qubit designs. 相似文献
104.
Alexandre Munnier 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》2003,9(2):977-1000
This article deals with stability and small linear
oscillations of liquid bridges between fixed solid surfaces
(parallel plates, spheres, ...) under zero gravity. A general
investigation method for any kind of axisymmetric liquid bridge is
exposed but the author focus his work on the spherical liquid
bridge cases. In particular, he exposes a full theoretical study
of spherical liquid bridges between two spheres, plates and
cones. 相似文献
105.
Alexandre?MunnierEmail author 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》2003,54(6):977-1000
This article deals with stability and small linear
oscillations of liquid bridges between fixed solid surfaces
(parallel plates, spheres, ...) under zero gravity. A general
investigation method for any kind of axisymmetric liquid bridge is
exposed but the author focus his work on the spherical liquid
bridge cases. In particular, he exposes a full theoretical study
of spherical liquid bridges between two spheres, plates and
cones. 相似文献
106.
107.
108.
Paulo Igor M. Firmino Raquel S. Farias Amanda N. Barros Patrícia G. C. Landim Gervina B. M. Holanda Elisa Rodríguez Alexandre C. Lopes André B. dos Santos 《Applied biochemistry and biotechnology》2018,184(4):1187-1199
As the addition of low concentrations of oxygen can favor the initial degradation of benzene, toluene, ethylbenzene, and xylenes (BTEX) compounds, this work verified the applicability of the microaerobic technology to enhance BTEX removal in an anaerobic bioreactor supplemented with high and low co-substrate (ethanol) concentrations. Additionally, structural alterations on the bioreactor microbiota were assessed throughout the experiment. The bioreactor was fed with a synthetic BTEX-contaminated water (~ 3 mg L?1 of each compound) and operated at a hydraulic retention time of 48 h. The addition of low concentrations of oxygen (1.0 mL min?1 of atmospheric air at 27 °C and 1 atm) assured high removal efficiencies (> 80%) for all compounds under microaerobic conditions. In fact, the applicability of this technology showed to be viable to enhance BTEX removal from contaminated waters, especially concerning benzene (with a 30% removal increase), which is a very recalcitrant compound under anaerobic conditions. However, high concentrations of ethanol adversely affected BTEX removal, especially benzene, under anaerobic and microaerobic conditions. Finally, although bacterial community richness decreased at low concentrations of ethanol, in general, the bioreactor microbiota could deal with the different operational conditions and preserved its functionality during the whole experiment. 相似文献
109.
Paula Avelar Amado Vany Ferraz Denise Brentan da Silva Carlos Alexandre Carollo Ana Hortência Fonsêca Castro 《Natural product research》2018,32(5):610-615
The antioxidant and cytotoxic activities of petroleum ether and methanol extracts, fatty acids and methyl esters from leaves of Smilax brasiliensis were evaluated, and the composition of the extracts was determined. Palmitic, linoleic and linolenic acids were major components of the extracts. For antioxidant activity, all samples exhibited IC50 values lower than BHT (2,6-di-tert-butyl-4-methylphenol). The extracts, fatty acids and methyl esters from S. brasiliensis presented no toxicity to larvae of the brine shrimp, Artemia salina. Among the purified substances, only methyl linolenate showed toxicity (LD50 = 21.47 μg/mL). This study showed, for the first time, the composition of petroleum ether and methanol extracts from S. brasiliensis leaves, as well as the antioxidant and cytotoxic activities of extracts, fatty acids and methyl esters. 相似文献
110.
João M. J. M. Ravasco Dr. Hélio Faustino Dr. Alexandre Trindade Prof. Pedro M. P. Gois 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(1):43-59
Maleimide chemistry stands out in the bioconjugation toolbox by virtue of its synthetic accessibility, excellent reactivity, and practicability. The second-generation of clinically approved antibody–drug conjugates (ADC) and much of the current ADC pipeline in clinical trials contain the maleimide linkage. However, thiosuccinimide linkages are now known to be less robust than once thought, and ergo, are correlated with suboptimal pharmacodynamics, pharmacokinetics, and safety profiles in some ADC constructs. Rational design of novel generations of maleimides and maleimide-type reagents have been reported to address the shortcomings of classical maleimides, allowing for the formation of robust bioconjugate linkages. This review highlights the main strategies for rational reagent design that have allowed irreversible bioconjugations in cysteines, reversible labelling strategies and disulfide re-bridging. 相似文献