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21.
Mellot-Draznieks C Girard S Férey G 《Journal of the American Chemical Society》2002,124(51):15326-15335
The design of new and interesting inorganic frameworks is an ongoing challenge in materials sciences. New structures containing double-four-ring (D4R) units have recently received particular attention. The present work focuses on the computational design of new three-dimensional frameworks made of D4R units exclusively. In a first step, our simulations explore the possible ways to assemble predefined D4R units in 3D space using a sophisticated cascade of simulated annealing/minimizations steps (autoassembly of secondary building units method). While the existing zeotype topologies were successfully generated, new topologies were predicted including very open frameworks containing new types of cages. In a second step, lattice energy minimizations were performed to estimate the viability of these hypothetical frameworks as silicate, aluminophosphaste, and gallophosphate candidates. When comparing the hypothetical structures to existing compounds, our results raise the challenging question of the appropriate chemical composition that should be aimed at for a given framework topology of interest. 相似文献
22.
In basic medium, dimethyl 3,3'-dithiopropionate generates methyl acrylate, which serves in situ as a source of propionate moiety. This property was applied to the alkylation of indoles and other nitrogen heterocycles leading to a series of 3-(heteroaryl-substituted) propionates. A mechanistic rationale for the generation of acrylate is presented along with supportive experimental data. 相似文献
23.
In a pair of atoms in collision, the polarizability of the system depends on the relative velocity. The mechanism introduced here implies the time dependence of the effective field acting on the partners. The linear term of the expansion with respect to the velocity suggests the existence of an optical activity for a monatomic fluid submitted to a non-uniform flow. 相似文献
24.
Joshua Rokach Yves Girard Yvan Guindon Joseph G. Atkinson Marie Larue Robert N. Young Paul Masson George Holme 《Tetrahedron letters》1980,21(16):1485-1488
The synthesis and biological characteristics of an SRS-like leukotriene are described. 相似文献
25.
26.
Bourguet E Baneres JL Girard JP Parello J Vidal JP Lusinchi X Declercq JP 《Organic letters》2001,3(20):3067-3070
[reaction: see text] Photolysis of oxaziridines a or nitrones b provides a convenient synthetic route to fused bicyclic lactams c adequately substituted on both cycles A and B as scaffolds for mimicking conformationally constrained beta-turn peptides as in the tripeptide RGD signaling motif of fibronectin. 相似文献
27.
Denis Prat Françoise Benedetti Lahlou Nait Bouda Gilles Franc Girard 《Tetrahedron letters》2004,45(4):765-768
An industrial synthesis of 11β-aryl-estrone derivatives is described, based on the 1,4-addition of the aryl side-chain, as a cuprate, on to a mixture of allylic 5(10) alpha and beta epoxides, followed by hydrolysis and subsequent aromatization. 相似文献
28.
By inserting nitrocellulose strips into agarose gels alongside the electrophoresed lanes and passing an electric current perpendicularly in the direction of the strips, highly efficient transfer of DNA bands onto the membrane in the form of concentrated dots is achieved. DNA detection limits by this technique are enhanced, at least three times as visualized by ethidium bromide fluorescence and at least twice more by radiolabeling. 相似文献
29.
A. Girard 《Numerische Mathematik》1989,56(1):1-23
Summary We propose a fast Monte-Carlo algorithm for calculating reliable estimates of the trace of the influence matrixA
involved in regularization of linear equations or data smoothing problems, where is the regularization or smoothing parameter. This general algorithm is simply as follows: i) generaten pseudo-random valuesw
1, ...,w
n
, from the standard normal distribution (wheren is the number of data points) and letw=(w
1, ...,w
n
)
T
, ii) compute the residual vectorw–A
w, iii) take the normalized inner-product (w
T
(w–A
w))/(w
T
w) as an approximation to (1/n)tr(I–A
). We show, both by theoretical bounds and by numerical simulations on some typical problems, that the expected relative precision of these estimates is very good whenn is large enough, and that they can be used in practice for the minimization with respect to of the well known Generalized Cross-Validation (GCV) function. This permits the use of the GCV method for choosing in any particular large-scale application, with only a similar amount of work as the standard residual method. Numerical applications of this procedure to optimal spline smoothing in one or two dimensions show its efficiency. 相似文献
30.
Etienne Airiau Thomas Spangenberg Nicolas Girard Dr. Angèle Schoenfelder Jessica Salvadori Maurizio Taddei Prof. André Mann Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2008,14(35):10938-10948
The development of hydroformylative domino reactions of easily accessible vinyl acetamides is described. Extremely regioselective hydroformylation of terminal double bounds provides a transient N‐acyliminium that can be trapped by various nucleophiles to give several aza‐heterocylic scaffolds in a diastereoselective manner. 相似文献