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排序方式: 共有1110条查询结果,搜索用时 140 毫秒
91.
92.
Corentin Boilleau Nicolas Suaud Roland Bastardis Nathalie Guihéry Jean Paul Malrieu 《Theoretical chemistry accounts》2010,126(3-4):231-241
DFT calculations are performed on a model mixed-valence system presenting a double exchange phenomenon. Due to the intrinsic multireference character of the lowest Ms components of the spin states, it is shown that the interactions involved in the double-exchange model cannot be simply extracted from the DFT energies as it is sometimes done. It is, however, possible to extract from different DFT single determinant energies the interactions of a generalized Hubbard Hamiltonian, from which, in a second step, the double-exchange spectrum may be evaluated. The problems generated by the charge and spin polarization are discussed in both symmetric and non symmetric geometries, and the sensitivity of the results to the choice of the density functional is illustrated. 相似文献
93.
Nathalie Eisenbaum 《Annales Henri Poincare》2008,9(6):1123-1140
The point process corresponding to the configurations of bosons in standard conditions is a Cox process driven by the square
norm of a centered Gaussian process. This point process is infinitely divisible. We point out the fact that this property
is preserved by the Bose–Einstein condensation phenomenon and show that the obtained point process after such a condensation
occured, is still a Cox process but driven by the square norm of a shifted Gaussian process, the shift depending on the density
of the particles. This law provides an illustration of a “super”- Isomorphism Theorem existing above the usual Isomorphism
Theorem of Dynkin available for Gaussian processes.
Submitted: February 8, 2008. Accepted: March 5, 2008. 相似文献
94.
95.
Nawel Cheikh Didier Villemin Nathalie Bar Jean-François Lohier Nourredine Choukchou-Braham Bachir Mostefa-Kara Jana Sopkova 《Tetrahedron》2013,69(3):1234-1247
In the course of our studies on Cerpegin analogues synthesis, a serendipitous reactivity of enaminolactone nitrile has been observed. Instead of expecting iminocerpegins, we have gained new class of substituted 2-aminopyridines. The methodology has been applied on a wide range of primary amines, as aliphatic, aromatic, heteroaromatic and also, diamines, hydrazines and chiral amines. 相似文献
96.
Makhlouf Amoura Cécile Roux Sylvie Masse Nathalie Steunou Thibaud Coradin 《Comptes Rendus Chimie》2010,13(1-2):52-57
Zirconium oxyhydroxide nanoparticles prepared by an aqueous route were evaluated for Escherichia coli bacteria encapsulation. A low viability rate was measured 24 hours after immobilization that could be attributed to nanoparticle cytotoxicity. Moreover, the presence of glycerol, a long-term cell-preserving molecule, hindered gel formation, probably due to its adsorption on the nanoparticle surface. A comparison with boehmite and ferrihydrite gels previously synthesized following a similar aqueous colloidal route suggests that the generalization of this method will rely on a careful control of the nanoparticle surface reactivity and may require surface chemical modification. 相似文献
97.
98.
99.
W. Palmaer E. Heyn O. Bauer H. E. Searle F. L. La Que W. R. van Wijk H. J. Lodeesen Nathalie Goldowski H. Fournier H. Thyssen J. Bourdouxhe E. Naumann U. R. Evans und W. Blum 《Fresenius' Journal of Analytical Chemistry》1939,116(5-6):216-221
Ohne Zusammenfassung 相似文献
100.
The stability constants for the Tc(IV) and V(IV) complexation with the polyamino polycarboxylate ligands IDA, NTA, HEDTA and DTPA were determined using liquid–liquid extraction techniques. These stability constants were then used to evaluate the validity of using V(IV) as a chemical analogue for Tc(IV). Results suggest that Tc(IV), as TcOOH+, will form β 1?11 complexes with the selected ligands, while V(IV), as VO2+, will form β 101 complexes. The values for these determined stability constants are (in log10 unit) 10.9 ± 0.1, 11.4 ± 0.1, 14.9 ± 0.1, and 20.1 ± 0.1 for Tc(IV) in 0.5 mol·L?1 NaCl at 25 °C, for IDA, NTA, HEDTA and DTPA, respectively, they are 9.3 ± 0.1, 11.6 ± 0.2, 15.8 ± 0.1, and 20.8 ± 0.1 for V(IV) in 0.5 mol·L?1 NaCl at 25 °C, for the same suite of ligands. The incorporation of a hydroxide into the metal ligand complexes formed by Tc(IV) is proposed as the largest factor differentiating the apparent stability constants of Tc(IV) and V(IV). This work shows that V(IV) is a poor analog for Tc(IV); however, despite the differences in complexation mechanism between V(IV) and Tc(IV), V(IV) still appears to have some use for predicting Tc(IV) complexation behavior. 相似文献