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61.
We present exact numerical results indicating that ionization could be a useful tool to study electron correlations in artificial molecules and nanoarrays of metallic quantum dots. For nanorings consisting of Ag quantum dots of the type already fabricated, we demonstrate that the molecular orbital picture breaks down even for lowest energy ionization processes, in contrast to ordinary molecules. Our ionization results yield a transition point between localization and delocalization regimes in good agreement with various experimental data. 相似文献
62.
Fajardo M. Pérez Alcázar G. A. Moreira A. M. Speziali N. L. 《Hyperfine Interactions》2004,158(1-4):395-400
The local environment of implanted 111Ag (t
1/2 = 7.45 d) in single-crystalline [0001] ZnO was evaluated by means of the perturbed angular correlation (PAC) technique. Following
the 60 keV low dose (1 × 1013 cm−2) 111Ag implantation, the PAC measurements were performed for the as-implanted state and following 30 min air annealing steps,
at temperatures ranging from 200 to 1050°C. The results revealed that 42% of the probes are located at defect-free SZn sites (ν
Q ∼ 32 MHz, η = 0) in the as-implanted state and that this fraction did not significantly change with annealing. Moreover, a progressive
lattice recovery in the near vicinity of the probes was observed. Different EFGs assigned to point defects were furthermore
measured and a general modification of their parameters occurred after 600°C. The 900°C annealing induced the loss of 30%
of the 111Ag atoms, 7% of which were located in regions of high defects concentration. 相似文献
63.
64.
Recently, linear programming problems with special structures have assumed growing importance in mathematical programming.
It is well known that exploiting network structures within linear programs can lead to considerable improvement of the computational
solution of large-scale linear programming problems. A linear program is said to contain an embedded network structure provided
that some subset of its constraints can be interpreted as specifying conservation of flow. If a column of the constraint matrix
has at most two non-zeros, then it leads to embedded generalized network structure and if these non-zeros are unit elements
and of opposite signs, then it leads to embedded pure network structure.
In this paper, we are concerned with algorithms for detecting embedded pure network structures within linear programs. The
network extraction methods are presented in two groups. The first group covers deletion and addition based algorithms and
the second group covers GUB based algorithms. We have extended the GUB based algorithm appearing in the second group by introducing
Markowitz merit count approach for exploiting matrix non zeros. A set of well known test problems has been used to carry out
computational experiments which show that our extensions to the GUB based algorithms give better results than the algorithms
reported earlier. 相似文献
65.
The electron scavenging properties of aqueous solutions of two series of solutes are investigated, using the positron as a probe. For a better interpretation of the data, both lifetime spectroscopy and the Doppler broadening of annihilation line shape technique are used. All solutes inhibit the positronium (Ps) formation, by the scavenging of electrons. The first series consists of the halate ions, that should follow the Hunt linear relation between the rate constant for reaction with the solvated electrons, k(e?aq+S), and that for its precursor(s), 1/C37. The Ps inhibition constants, k, are 0.14, 1.44 and 3.45 M?1 for ClO?3, BrO?3 and IO?3, respectively. This sequence is quantitatively consistent with that of the respective k(e?eq+S). The second series includes the SeO=4, Te(OH)6 and BrO?4 species, and the Ps inhibition constants are 5.62, 10.5 and 14.3 M?1 respectively. These values are much higher than expected from the k(e?aq+S) constants, on basis of the Hunt relation, in agreement with previous results from pulse radiolysis experimets. 相似文献
66.
Ohne Zusammenfassung 相似文献
67.
The speciation of strontium in human and bovine milk has been computed using a chemical equilibrium model and the ECCLES program. The calculations show 相似文献
68.
M. Pârlog G. Tăbăcaru J. P. Wieleczko J. D. Frankland B. Borderie A. Chbihi M. Colonna M. F. Rivet 《The European Physical Journal A - Hadrons and Nuclei》2005,25(2):223-228
Stochastic mean-field simulations for multifragmenting sources at the same excitation energy per nucleon have been performed. The freeze-out volume, a concept which needs to be precisely defined in this dynamical approach, was shown to increase as a function of three parameters: freeze-out instant, fragment multiplicity and system size. 相似文献
69.
The experimental charge density distribution of dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate 1 has been determined using single-crystal X-ray diffraction data measured at 100 K, in terms of the rigid-pseudoatom formalism. Multipole refinement converged at R(F) = 0.034 for 7283 reflections with I > 3 sigma (I) and sin theta/lambda < or = 1.13 A(-1). Covalent and hydrogen bonding interactions are analyzed using a topological analysis of the Laplacian of the charge density. The experimentally derived electrostatic potential mapped onto the reactive surface of the molecule reveals the potential binding sites of 1. 相似文献
70.
The lipophilic character of bile acids and their glyco- and tauro-conjugates was studied. The classical R(Mo) values were measured by means of reversed thin-layer chromatography using a mixture of methanol-water as the solvent system and compared with the factors scores obtained by principal component analysis based also onto the TLC-retention data. The reliability of the factor scores values as lipophilic indices are shown by their high correlation with the classical R(Mo) values. In addition, a better correlation was observed between scores corresponding to the first principal components and the partition coefficients (log P) of bile acids. Finally, the "lipophilicity chart" described by the first two components has the effect of separating compounds from each other most effectively from the congeneric aspect point of view. 相似文献