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21.
Crossed-lamellar shell microstructure consists of a sophisticated arrangement of interspersed lamellae, which is very commonly found in Gastropoda or Bivalvia shell layers. Its smallest constitutive microstructural units are usually described as sub-micrometric fibers, or rods, and form very ordered and regular patterns. Atomic force microscopy (AFM) and transmission electron microscopy (TEM) imaging confirms the presence of even smaller building units in the form of organo-mineral granules, and we further investigate their internal structure within aragonite crossed-lamellar internal layer of Nerita undata (Gastropoda, Neritopsina) shell. Their coalescence may have controlled anisotropically the propagation of the crystallographic coherence through this complex microstructure, as suggested by the propagation of the microtwinning pattern between neighboring granules. 相似文献
22.
Alexander Zawaira Marco Gallotta Natasha Beeton-Kempen Lauren Coulson Patrick Marais Michelle Kuttel Jonathan Blackburn 《Computational Biology and Chemistry》2010,34(1):42-52
In this work, a model for the interaction between CYP2B4 and the FMN domain of rat P450-oxidoreductase is built using as template the structure of a bacterial redox complex. Amino acid residues identified in the literature as cytochrome P450 (CYP)–redox partner interfacial residues map to the interface in our model. Our model supports the view that the bacterial template represents a specific electron transfer complex and moreover provides a structural framework for explaining previous experimental data.We have used our model in an exhaustive search for complementary pairs of mammalian CYP and P450-oxidoreductase (POR) charge clusters. We quantitatively show that among the previously defined basic clusters, the 433K–434R cluster is the most dominant (32.3% of interactions) and among the acidic clusters, the 207D–208D–209D cluster is the most dominant (29%). Our analysis also reveals the previously not described basic cluster 343R–345K (16.1% of interactions) and 373K (3.2%) and the acidic clusters 113D–115E–116E (25.8%), 92E–93E (12.9%), 101D (3.2%) and 179E (3.2%).Cluster pairings among the previously defined charge clusters include the pairing of cluster 421K–422R to cluster 207D–208D–209D. Moreover, 433K–434R and 207D–208D–209D, respectively the dominant positively and negatively charged clusters, are uncorrelated. Instead our analysis suggests that the newly identified cluster 113D–115E–116E is the main partner of the 433K–434R cluster while the newly described cluster 343R–345K is correlated to the cluster 207D–208D–209D. 相似文献
23.
24.
Meghan N. Lawson Michael T. Blanda Sara J. Staggs Lauren N. Sederholm David C. Easter 《Journal of Physical Organic Chemistry》2009,22(12):1212-1224
The cone and 1,2,3 alternate isomers of calix[6]arene bis‐crown‐4 were investigated computationally. Structural optimizations, energies, bond distances, and Mulliken charges were calculated by the application of the B3LYP/6‐31g(d) method/basis, followed by NMR calculations via both B3LYP/6‐31g(d) and HF/6‐31g(d). Calculations were completed at three different levels of imposed symmetry, and two calculations investigated the chloroform solvent effects. Better NMR results were obtained from HF/6‐31g(d) calculations that did not impose molecular symmetry constraints. Consideration of solvent effects improved ground state energies, but other improvements were minimal and not significant enough to justify the added computational expense of solvent calculations. Overall results are consistent with known experimental assignments and were valuable for assigning previously unknown NMR peaks. Net charges, electrostatic forces, and local dipoles – but not bond lengths – are strongly correlated to spectroscopic manifestations of steric compression. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
25.
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
26.
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
27.
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
28.
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
29.
30.
Miguel?Escobedo Philippe?Lauren?ot Stéphane?MischlerEmail author 《Communications in Mathematical Physics》2004,246(2):237-267
Existence of global weak solutions to a spatially inhomogeneous kinetic model for coalescing particles is proved, each particle being identified by its mass, momentum and position. The large time convergence to zero is also shown. The cornestone of our analysis is that, for any nonnegative and convex function, the associated Orlicz norm is a Liapunov functional. Existence and asymptotic behaviour then rely on weak and strong compactness methods in L1 in the spirit of the DiPerna-Lions theory for the Boltzmann equation. 相似文献