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91.
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93.
P. Perez‐Tejeda A. Jimenez‐Ruiz E. M. Grueso R. Prado‐Gotor C. Carrasco A. Pastor N. Alvarez M. Garcia‐Lora M. Garcia‐Pageo 《国际化学动力学杂志》2013,45(12):780-786
The electron transfer reaction between [Ru(NH3)5pz]2+ and [Co(C2O4)3]3? was studied in the presence of monomers and aggregates of bile salts (sodium deoxycholate, sodium taurodeoxycholate, and sodium glycocholate) at 298.2 ± 0.1 K. The results show a decreasing rate constant with the successive addition of bile salts. To rationalize the trends of the reaction rate on the [bile salts], two models were used. One of them takes into account the aggregation feature by considering a stepwise self‐association between monomers, whereas the other assumes the formation of a critical micellar concentration. Binding constants between [Ru(NH3)5pz]2+ species and deoxycholate or taurodeoxycholate aggregates were higher than that for glycocholate aggregates. These results are consistent with the way in which the monomers are added to form the bile anion aggregates. 相似文献
94.
J. M. Vega Pérez C. Gómez Herrera F. J. Ruiz Rodriguez M. B. Riego Martín 《Journal of Dispersion Science and Technology》2013,34(3):259-269
The synthesis and identification of this product are described. Variations of surface tension of its aqueous solutions versus concentration (ranged between 3 and 95 mmol/L) and temperature (ranged between 20.0 and 47.5°C) are studied. The isothermal plots of surface tension versus the logarithm of the concentration show a continous decrease, with a sharp change of slope at a concentration about 6.5 mmol/L, for all the studied temperatures. A second change of slope, less pronounced, appears for a higher concentration. This concentration value increases from 28 to 42 mmol/L when temperature is raised from 20.0 to 47.5°C. The changes of slope can be attributed mainly to micellization of neutral amine molecules resulting from hydrolysis of surface active cations, which present a weak electrolytic character. 相似文献
95.
The rivality index (RI) is a normalized distance measurement between a molecule and their first nearest neighbours providing a robust prediction of the activity of a molecule based on the known activity of their nearest neighbours. Negative values of the RI describe molecules that would be correctly classified by a statistic algorithm and, vice versa, positive values of this index describe those molecules detected as outliers by the classification algorithms. In this paper, we have described a classification algorithm based on the RI and we have proposed four weighted schemes (kernels) for its calculation based on the measuring of different characteristics of the neighbourhood of molecules for each molecule of the dataset at established values of the threshold of neighbours. The results obtained have demonstrated that the proposed classification algorithm, based on the RI, generates more reliable and robust classification models than many of the more used and well-known machine learning algorithms. These results have been validated and corroborated by using 20 balanced and unbalanced benchmark datasets of different sizes and modelability. The classification models generated provide valuable information about the molecules of the dataset, the applicability domain of the models and the reliability of the predictions. 相似文献
96.
Cuccia LA Ruiz E Lehn JM Homo JC Schmutz M 《Chemistry (Weinheim an der Bergstrasse, Germany)》2002,8(15):3448-3457
The synthesis and characterization of an alternating pyridine-pyridazine strand comprising thirteen heterocycles are described. Spontaneous folding into a helical secondary structure is based on a general molecular self-organization process enforced by the conformational information encoded within the primary structure of the molecular strand itself. Conformational control based on heterocyclic "helicity codons" illustrates a strategy for designing folding properties into synthetic oligomers (foldamers). Strong intermolecular interactions of the highly ordered lock-washer subunits of compound 3 results in hierarchical supramolecular self-assembly into protofibrils and fibrils. Compound 3 also forms mechanically stable two-dimensional Langmuir-Blodgett and cast thin films. 相似文献
97.
Ruiz E Rodríguez-Fortea A Cano J Alvarez S Alemany P 《Journal of computational chemistry》2003,24(8):982-989
The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We present test calculations on simple model systems based on H. He and CH(2). He units to compare with Hartree-Fock and multiconfigurational results. Calculations for complete, nonmodeled polynuclear transition metal complexes yield coupling constants in very good agreement with available experimental data. 相似文献
98.
99.
E. Poulain J. Garcia-Prieto M. E. Ruiz O. Novaro 《International journal of quantum chemistry》1986,29(5):1181-1190
Pseudopotential SCF-LCAO-MO and variational and perturbative Cl calculations were carried out for H2 molecule capture by a single Pt atom with C2v symmetry. A pseudopotential for the platinum atom including relativistic effects was used. Singlet and triplet states of the Pt-H2 interaction having different representations of the mentioned C2v symmetry were studied. The triplet ground state of Pt leads to two A1 and B2 states in which the metal atom cannot capture H2; i.e., both have repulsive interaction energies. The electronic state responsible for the capture of H2 is the closed-shell, singlet A1 excited state. The equilibrium geometry of the system is reached with a broken H? H bond at a HPtH angle of about 100°. Additionally another shallower minimum for a singlet A1 linear structure is observed. Specific predictions for the thermal and photochemical Pt + H2 reactions that can be carried out under matrix isolation conditions are made. 相似文献
100.
Gaetano Guerra Odda Ruiz De Ballesteros Vincenzo Venditto Maurizio Galimberti Franco Sartori Rachele Pucciariello 《Journal of Polymer Science.Polymer Physics》1999,37(11):1095-1103
Structural (X‐ray diffraction), melting (differential scanning calorimetry), as well as mechanical (tensile tests) characterizations on uncrosslinked ethene–propene copolymer samples, obtained using a metallocene‐based catalytic system and having an ethene content in the range 80–50% by mol, are reported. Samples with an ethene content in the range 80–60% by mol present a disordered pseudohexagonal crystalline phase, whose melting moves from ≈ 40°C down to ≈ −20°C as the ethene content is reduced. The dramatic influence of the crystalline phase on tensile properties of uncrosslinked ethene–propene copolymers is shown. In particular, highest elongation at break values are obtained for samples being essentially amorphous in the unstretched state and partially crystallizing under stretching. On the other hand, lowest tension set values (most elastic behavior) are observed for samples presenting, already in the unstretched state, microcrystalline domains acting as physical crosslinks in a prevailing amorphous phase. © 1999 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 37: 1095–1103, 1999 相似文献