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221.
222.
Yingkai Zhang 《Theoretical chemistry accounts》2006,116(1-3):43-50
This perspective article mainly focuses on the development and applications of a pseudobond ab initio QM/MM approach to study enzyme reactions. The following aspects of methodology development are discussed: the approaches for the QM/MM covalent boundary problem, an efficient iterative optimization procedure, the methods to determine enzyme reaction paths, and the approaches to calculate free energy change in enzyme reactions. Several applications are described to illustrate the capability of the methods. Finally, future directions are discussed. 相似文献
223.
Solid-state 2H NMR spectroscopy is a well-established and versatile method to study molecular orientation and dynamics in selectively deuterated samples. Herein, we introduce a 2D 2H double-quantum (DQ) NMR experiment performed under fast magic-angle spinning with a slight offset of the magic angle (OMAS). The experiment combines 2H chemical-shift resolution with DQ-filtered quasistatic 2H line shapes. In this way, it is possible to separate 2H resonances and to independently determine 2H quadrupole couplings at multiple sites. While 2H chemical shifts are resolved in the 2H DQ dimension, the quadrupole parameters can be obtained from characteristic line shapes which are reintroduced in the second dimension by the magic-angle offset. The 2D 2H DQ OMAS experiment is demonstrated on L-histidine which was deuterated at multiple sites by recrystallisation from D2O. 相似文献
224.
Roger Douillard 《Colloids and surfaces. B, Biointerfaces》1993,1(6):333-340
Knowledge of the equation of state of adsorbed or deposited layers of proteins at the air/water interface is of fundamental interest in the understanding of the surface activity of these molecules. Using scaling laws of current polymer theories, it has been shown that the equation of state of the interfacial layer in the semi-dilute regime should relate the surface pressure to the surface concentration through a power law. The exponent of this power law should reflect the quality of the solvent and the conformation of the adsorbed polypeptide chain. In the case of β-lactoglobulin layers, in the range of surface concentrations that should correspond to the semi-dilute regime, the relationship between surface pressure and surface concentration is expressed as a power law. The exponent of this power law is strongly influenced by the nature of the aqueous substrate and by the net charge of the protein molecule. The use of scaling laws gives a coherent view of the expansion of the polypeptide chain in the interfacial layer and of the relationship between surface concentration and surface pressure in the semi-dilute regime. This result favours a strong similarity between β-lactoglobulin and a polymer chain in the interfacial layer. It is concluded that current theories of polymer adsorption could be applied to interfacial protein layers. 相似文献
225.
Thermal analysis,state transitions and food quality 总被引:3,自引:0,他引:3
Thermal properties of food systems are important in understanding relationships between food properties and changes in food quality. Concentrated food systems (low-moisture and frozen foods) are seldom in an equilibrium state and they tend to form amorphous, non-crystalline structures. Several glass transition-related changes in such foods affect stability, e.g., stickiness and caking of powders, crispness of snack foods and breakfast cereals, crystallisation of amorphous sugars, recrystallisation of gelatinised starch, ice formation and recrystallisation in frozen foods and rates of non-enzymatic browning and enzymatic reactions. Relationships between glass transition, water plasticisation and relaxation times can be shown in state diagrams. State diagrams are useful as stability or quality maps and in the control of rates of changes in food processing and storage.This revised version was published online in November 2005 with corrections to the Cover Date. 相似文献
226.
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228.
Although a number of computational studies have examined the relative stability of icosahedral and decahedral gold clusters from 1 to 3 nm in size, few studies have focussed on the variety of face-centered cubic (fcc) nanoparticles in this size regime. In most cases small fcc gold particles are assumed to adopt the truncated octahedral shape, but in light of the fact that the shape and structure of gold nanoparticles is known to vary, the relative stability of fcc polyhedra may change with size. Presented here are results of first-principles calculations investigating the preferred shape of gold particles less than 3 nm in size. Our results indicate that the equilibrium shape of fcc gold nanoparticles less than 1 nm is the cuboctahedron, but this shape rapidly becomes energetically unstable with respect to the truncated octahedron, octahedron and truncated cube shapes as the size increases. 相似文献
229.
P. Ramachandra T. Siva Rama Krishna Gautam R. Desiraju 《Journal of Chemical Sciences》1989,101(4):327-334
The compound 3-hydroxy-6-(4′-nitro)phenylazopyridine (1) was observed to incorporate several organic solvents of crystallisation, forming stable clathrates. These clathrates decompose
upon heating and the host material is chemically transformed. Single crystal X-ray diffraction studies on the ethanol clathrate
lead to a reasonable model for the host structure. But the guest molecules are severely disordered. Alternatively, the compound
forms twinned crystals. The chemically closely related compound2 does not form clathrates. 相似文献
230.
Two predicative theories for superheating limits of a boiling liquid are considered in this work. In the nucleation picture, classical homogeneous nucleation theory is used to calculate superheating temperature at various pressures. In spinodal decomposition picture, stability limits are taken as the superheating temperature. A perturbed-hard chain equation of state was developed and used for the purpose of calculating mechanical stability limit. Calculations are done for the case of normal hexane at different pressures and compared with experimental results. Classical nucleation theory gives good prediction at negative and smaller pressures. While near critical pressure, spinodal picture seems to be more accurate. 相似文献