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1.
Florence Drui Emmanuel Franck Philippe Helluy Laurent Navoret 《Comptes Rendus Mecanique》2019,347(3):259-269
The over-relaxation approach is an alternative to the Jin–Xin relaxation method in order to apply the equilibrium source term in a more precise way. This is also a key ingredient of the lattice Boltzmann method for achieving second-order accuracy. In this work, we provide an analysis of the over-relaxation kinetic scheme. We compute its equivalent equation, which is particularly useful for devising stable boundary conditions for the hidden kinetic variables. 相似文献
2.
Mathieu Boiret Anna de Juan Nathalie Gorretta Yves-Michel Ginot Jean-Michel Roger 《Analytica chimica acta》2015
Raman chemical imaging provides chemical and spatial information about pharmaceutical drug product. By using resolution methods on acquired spectra, the objective is to calculate pure spectra and distribution maps of image compounds. With multivariate curve resolution-alternating least squares, constraints are used to improve the performance of the resolution and to decrease the ambiguity linked to the final solution. Non negativity and spatial local rank constraints have been identified as the most powerful constraints to be used. 相似文献
3.
Lithium Insertion Mechanism in Iron-Based Oxyfluorides with Anionic Vacancies Probed by PDF Analysis
Dr. Damien Dambournet Dr. Karena W Chapman Dr. Mathieu Duttine Dr. Olaf Borkiewicz Dr. Peter J Chupas Dr. Henri Groult 《ChemistryOpen》2015,4(4):443-447
The mechanism of lithium insertion that occurs in an iron oxyfluoride sample with a hexagonal–tungsten–bronze (HTB)-type structure was investigated by the pair distribution function. This study reveals that upon lithiation, the HTB framework collapses to yield disordered rutile and rock salt phases followed by a conversion reaction of the fluoride phase toward lithium fluoride and nanometer-sized metallic iron. The occurrence of anionic vacancies in the pristine framework was shown to strongly impact the electrochemical activity, that is, the reversible capacity scales with the content of anionic vacancies. Similar to FeOF-type electrodes, upon de-lithiation, a disordered rutile phase forms, showing that the anionic chemistry dictates the atomic arrangement of the re-oxidized phase. Finally, it was shown that the nanoscaling and structural rearrangement induced by the conversion reaction allow the in situ formation of new electrode materials with enhanced electrochemical properties. 相似文献
4.
Roberto Morales-Cerrada Dr. Christophe Fliedel Dr. Jean-Claude Daran Dr. Florence Gayet Dr. Vincent Ladmiral Dr. Bruno Améduri Prof. Rinaldo Poli 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(1):296-308
Thermal decarbonylation of the acyl compounds [Mn(CO)5(CORF)] (RF=CF3, CHF2, CH2CF3, CF2CH3) yielded the corresponding alkyl derivatives [Mn(CO)5(RF)], some of which have not been previously reported. The compounds were fully characterized by analytical and spectroscopic methods and by several single-crystal X-ray diffraction studies. The solution-phase IR characterization in the CO stretching region, with the assistance of DFT calculations, has allowed the assignment of several weak bands to vibrations of the [Mn(12CO)4(eq-13CO)(RF)] and [Mn(12CO)4(ax-13CO)(RF)] isotopomers and a ranking of the RF donor power in the order CF3<CHF2<CH2CF3≈CF2CH3. The homolytic Mn−RF bond cleavage in [Mn(CO)5(RF)] at various temperatures under saturation conditions with trapping of the generated RF radicals by excess tris(trimethylsilyl)silane yielded activation parameters ΔH≠ and ΔS≠ that are believed to represent close estimates of the homolytic bond dissociation thermodynamic parameters. These values are in close agreement with those calculated in a recent DFT study (J. Organomet. Chem. 2018 , 864, 12–18). The ability of these complexes to undergo homolytic Mn−RF bond cleavage was further demonstrated by the observation that [Mn(CO)5(CF3)] (the compound with the strongest Mn−RF bond) initiated the radical polymerization of vinylidene fluoride (CH2=CF2) to produce poly(vinylidene fluoride) in good yields by either thermal (100 °C) or photochemical (UV or visible light) activation. 相似文献
5.
6.
Florence Chery 《Tetrahedron letters》2004,45(10):2067-2069
The synthesis of an 1-deoxymannojirimycin based analogue of a known HIV-protease inhibitor is described. The strategies employed for introduction of the pharmacophore groups onto the azasugar scaffold were based on regioselective reactions of the hydroxyl groups of the natural product and of d-fructopyranoside derivatives. 相似文献
7.
S. B. Ellis S. J. Kiehl W. S. Hughes K. Schwabe W. C. Gardiner H. L. Sanders H. Yoshimura Hanna Jablezynska-Jedrzewska J. Domański W. A. Dorfman P. Nylén Barbara Stone F. Hovorka W. C. Dearing E. Biilmann W. Kordatzki P. Wulff G. Florence A. Drilhon P. Szigeti O. Tomiček F. Poupě O. Redlich W. Stricks 《Analytical and bioanalytical chemistry》1937,111(2-4):94-104
8.
9.
E. Mathieu Y. Foucher P. Dellamonica J. P. Daures 《Methodology and Computing in Applied Probability》2007,9(3):389-397
In AIDS control, physicians have a growing need to use pragmatically useful and interpretable tools in their daily medical
taking care of patients. Semi-Markov process seems to be well adapted to model the evolution of HIV-1 infected patients. In
this study, we introduce and define a non homogeneous semi-Markov (NHSM) model in continuous time. Then the problem of finding
the equations that describe the biological evolution of patient is studied and the interval transition probabilities are computed.
A parametric approach is used and the maximum likelihood estimators of the process are given. A Monte Carlo algorithm is presented
for realizing non homogeneous semi-Markov trajectories. As results, interval transition probabilities are computed for distinct
times and follow-up has an impact on the evolution of patients.
相似文献
10.
Joe Warren Scott Schaefer Anil N. Hirani Mathieu Desbrun 《Advances in Computational Mathematics》2007,27(3):319-338
In this paper we provide an extension of barycentric coordinates from simplices to arbitrary convex sets. Barycentric coordinates
over convex 2D polygons have found numerous applications in various fields as they allow smooth interpolation of data located
on vertices. However, no explicit formulation valid for arbitrary convex polytopes has been proposed to extend this interpolation
in higher dimensions. Moreover, there has been no attempt to extend these functions into the continuous domain, where barycentric
coordinates are related to Green’s functions and construct functions that satisfy a boundary value problem. First, we review
the properties and construction of barycentric coordinates in the discrete domain for convex polytopes. Next, we show how
these concepts extend into the continuous domain to yield barycentric coordinates for continuous functions. We then provide
a proof that our functions satisfy all the desirable properties of barycentric coordinates in arbitrary dimensions. Finally,
we provide an example of constructing such barycentric functions over regions bounded by parametric curves and show how they
can be used to perform freeform deformations.
相似文献