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31.
Daniel P. Joubert 《International journal of quantum chemistry》1997,61(2):355-360
Translational and rotational invariance of functionals lead to hierarchies of equations between successive derivatives. These hierarchies allow alternating series expansions of some density functionals in terms of functional derivatives and charge density. Translational and rotational invariance also give rise to integrodifferential equations that link derivatives of all orders. From the minimal properties of the kinetic energy functional Ts[ρ] and the functional F[ρ] = minΨ→ρ <Ψ|T + Vee|Ψ>, it follows that $int dˆ3 r dˆ3 rˆprimef({bold r}) {delˆ2 T―s[rho]}over{delrho({bold r})delrho({bold rˆprime})}f({bold rˆprime}) geq 0hspace{1cm}hbox{and}hspace{1cm}int dˆ3 r dˆ3 rˆprimef({bold r}) {delˆ2 F[rho]}over{delrho({bold r})delrho({bold rˆprime})}f({bold rˆprime}) geq 0$ for all ∫ d3 r d3 f′ f(r) = 0. This property combined with constraints on functionals due to translational invariance lead to inequalities satisfied by first derivatives of selected density functionals. © 1997 John Wiley & Sons, Inc. 相似文献
32.
Joubert Trovati Roberto C. Giordano Raquel L. C. Giordano 《Applied biochemistry and biotechnology》2009,156(1-3):76-90
In a previous work, a continuous simultaneous saccharification and fermentation process to produce ethanol from cassava starch was studied, using a set of fixed-bed reactors. The biocatalyst consisted of glucoamylase immobilized in silica particles and co-immobilized with S. cerevisiae in pectin gel. Using 3.8 U mL?1 reactor and 0.05 gwet yeast mL?1 reactor at start-up, starch hydrolysis was the rate-limiting step. Maximum ethanol productivity was 5.8 gethanol L?1 h?1, with 94.0% conversion of total reducing sugars (TRS) and 83.0% of the ethanol theoretical yield. In this work, the molar mass of the substrate and the biocatalyst particle size were reduced in an attempt to improve the bioreactor performance. The diameters of silica and pectin gel particles were reduced from 100 μm and 3–4 mm, respectively, to 60 μm and 1–1.5 mm, and the degree of substrate prehydrolysis by α-amylase was increased. The bioreactor performance was assessed for different loads of immobilized glucoamylase (2.1, 2.8, and 3.8 U mL?1 reactor), for the same initial cell concentration (0.05 gwet yeast.mL?1 reactor). Feeding with 154.0 g L?1 of TRS and using 3.8 U mL?1 reactor, fermentation became the rate-limiting step. Productivity reached 11.7 g L?1 h?1, with 97.0% of TRS conversion and 92.0% of the ethanol theoretical yield. The reactor was operated during 275 h without any indication of destabilization. 相似文献
33.
Synthesis of (±)-1,2,3-triazolo-3′-deoxy-4′-hydroxymethyl carbanucleosides via ‘click’ cycloaddition
Julie Broggi Nicolas Joubert Sabine Berteina-Raboin Steven P. Nolan 《Tetrahedron》2009,65(6):1162-3347
The synthesis of 1,2,3-triazolo-3′-deoxy-4′-hydroxymethyl carbanucleosides with different reaction conditions and diverse modulations on the heterocycle residues was developed. Heterocycle moieties were efficiently introduced on the pseudo-sugar either via nucleophilic substitution or via 1,3-dipolar Huisgen cycloaddition. With this latter approach, 1,4-disubstituted and 1,4,5-trisubstituted-(±)-[1,2,3]-triazolo-3′-deoxy-4′-hydroxymethyl carbanucleosides were prepared from the corresponding azido-carbocycle and various terminal or internal alkynes. Antiviral activities and cellular toxicities of the final compounds were evaluated as smallpox inhibitors. Unfortunately, at concentrations up to 100 mM, none of them inhibited production of vaccinia virus (Lister strain) or cowpox virus (Brighton strain) in vero cells. 相似文献
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The most essential and alluring characteristic of a security estate is the estate's ability to provide 24-h security to its residents, of which the continual patrolling of roads and paths is vital. The objective of this paper is to address the lack of sufficient patrol route design procedures by presenting a tabu search algorithm capable of generating multiple patrol routes for an estate's security guards. The paper shows that the problem of designing these routes can be modelled as an Arc Routing Problem, specifically as min–max k postmen problems. The algorithm is illustrated with a real problem instance from an estate in Gauteng, South Africa. The patrol routes generated by the algorithm provide a significant improvement in the even patrolling of the road network, and a more balanced work distribution among guards. The algorithm is also tested on several benchmark problems from literature. 相似文献
36.
F. Cuevas J.-M. Joubert M. Latroche A. Percheron-Guégan 《Applied Physics A: Materials Science & Processing》2001,72(2):225-238
This review is devoted to the main families of thermodynamically stable intermetallic compounds (AB5-, AB2- and AB-type alloys) that have been researched in the last thirty years as materials for negative electrodes in nickel–metal
hydride batteries. The crystal structure of these compounds and their hydrides is widely described. Their solid–gas hydrogenation
properties and, particularly, the related desorption isotherm curves are examined as a useful criterion for the selection
of suitable battery materials. The electrochemical performances obtained with these alloys are reported and the given solutions
to common problems such as corrosion, passivation, decrepitation and short cycle life are discussed. Only AB5-based compounds have achieved, up to now, enough development for being widely present on the market, and exhibit improved
battery performances in comparison with the polluting Ni/Cd batteries. The high capacity of AB2-based compounds and the remarkable electrochemical activity of some AB-based alloys make, however, further research on all
the reviewed families still valuable.
Received: 16 August 2000 / Accepted: 6 November 2000 / Published online: 9 February 2001 相似文献
37.
Prestianni A Joubert L Chagnes A Cote G Adamo C 《Physical chemistry chemical physics : PCCP》2011,13(43):19371-19377
Density functional theory calculations were performed on uranyl complexed with nitrate and monoamide ligands (L) [UO(2)(NO(3))(2)·2L]. The obtained results show that the complex stability is mainly governed by two factors: (i) the maximization of the polarizability of the coordinating ligand and (ii) the minimization of the steric hindrance effects. Furthermore, the electrostatic interaction between ligands and uranium(vi) was found to be a crucial parameter for the complex stability. These results pave the way to the definition of (quantitative) property/structure relationships for the in silico screening of monoamide ligands with improved extraction efficiency of uranium(vi) in nitrate acidic solution. 相似文献
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40.
In this paper, we report the synthesis of hitherto unknown 5-haloethynyl and 5-(1,2-dihalo)vinyluracil nucleoside analogues of the anti-HIV AZT, and FLT drugs. The key step of those syntheses is a Pd(0) cross-coupling at C5 position under Sonogashira conditions. Finally, based on their in vitro anti-HIV activities and their cytotoxicity on PBM, CEM, and VERO cell lines, the best compounds were the 2′,3′-dideoxy-3′-fluoro-5-(bromo-2-iodo)vinyluridine (10b, EC50 of 0.6 μM), and the 3′-azido-2′,3′-dideoxy-5-(bromo-2-iodo)vinyluridine (16b, EC50 of 1.1 μM). 相似文献