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101.
Abel Carreras Andreas Lorbach Guillermo C. Bazan Pere Alemany Guang Wu Miguel A. Garcia-Garibay Emily F. Maverick 《Helvetica chimica acta》2023,106(2):e202200142
A single-crystal X-ray study of a fullerene-imidazole adduct at nine temperatures (80 K≤T≤480 K), accompanied by energy calculations, strongly suggested thermal motion of the C60 moiety with respect to the imidazolium heterocycle. Analysis of the anisotropic displacement parameters, calculations of frequencies, and the refinement of disorder models for the crystal at four temperatures (230 K≤T≤380 K) lead to the conclusion that the rotator is moving at all temperatures. The rotation barrier is low, with one preferred crystallographic site and several other energy minima. 相似文献
102.
103.
研制波长校准用低压石英汞灯电源,用于驱动汞灯起辉并维持稳态发光。电路由EMI滤波电路、桥式整流电路、LCC半桥谐振逆变电路、控制电路和保护电路5部分组成。采用系统建模与仿真验证电路的可行性并计算电路参数理论值,利用示波器和功率表验证电源输出参数,功率输出稳定性不大于0.03 W。根据紫外可见近红外分光光度计国防最高计量标准对研制的电源驱动汞灯的工作效果进行评价。结果表明,汞灯能够输出系列特征谱线,谱线相对强度稳定性不大于5.16%;汞灯工作3 h后,灯管外壳表面温度为43℃。该驱动电源的性能参数满足JJG112–2015《低压石英汞灯波长标准器检定规程》的要求。 相似文献
104.
The Staudinger ketene-imine cycloaddition reactions of cyclobrassinin phytoalexin analogues 2-aryl-4,9-dihydro-1,3-thiazino[6,5-b]indoles with chloroacetyl chloride as a ketene source were investigated under different conditions. Both β-lactam ring formation and the N-chloroacetylation of the indole moiety took place. The indole N-chloroacetyl group can be easily removed by treatment in the presence of silica gel in methanol at reflux temperature. The selective β-lactam formation can be also achieved in certain cases under milder Staudinger conditions. The treatment of azeto[2,1-b]thiazino[6,5-b]indole-1-one derivatives with sodium ethoxide in ethanol provided the novel thiazepino[7,6-b]indole ring systems in a one-step ring transformation. The structures of the new ring systems were determined by means of IR and NMR spectroscopy. 相似文献
105.
《Journal of computational chemistry》2017,38(11):842-853
A new hardware‐agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand‐alone open‐source code libxm . This code is also integrated with general tensor library libtensor and with the Q‐Chem quantum‐chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block‐tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)‐enabled calculations without modifications of higher‐level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all‐electron coupled‐cluster and equation‐of‐motion coupled‐cluster calculations with single and double substitutions (CCSD and EOM‐CCSD) with over 1000 basis functions on a single quad‐GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O (N 6), irrespective of the data size on disk. © 2017 Wiley Periodicals, Inc. 相似文献
106.
Heat capacities C
p
and volumes V have been obtained at 25°C for the transfer of cholesteryl oleyl carbonate (ChOC) from a reference solvent, the highly-branched alkane 2,2,4,4,6,8,8-heptamethylnonane into various solvents. These include normal, branched, and cyclic alkanes as well as the pure cholesteric ChOC. V and most C
p
are associated with the change of environmental free volume during the transfer process and are predicted by the Prigogine-Flory theory. However, for n-alkane solvents with more than twelve carbons, C
p
is large, positive, and unattributable to free volume changes. It is consistent with a restriction of alkane segmental motion by the ChOC. The same mechanism has been proposed to explain an antiplasticization effect of ChOC on transitions in polymers. 相似文献
107.
Orthorhombic inclusion compounds of cyclohexaamylose with methanol,n-propanol, acetic acid and water as guest molecules were studied using13C and2H NMR techniques.13C chemical shifts were correlated with structural data, whereas2H NMR lineshapes were used to derive information on guest molecule motions.Issued as NRCC No. 25568. Presented in part at the 2nd International Symposium on Clathrate Compounds and Molecular Inclusion Phenomena, Parma, Italy, 30 Aug.–3 Sept. 1982 相似文献
108.
109.
M. A. Desando Y. P. Handa R. E. Hawkins C. I. Ratcliffe J. A. Ripmeester 《Journal of inclusion phenomena and macrocyclic chemistry》1990,8(1-2):3-16
The structure I clathrate hydrate of carbon monoxide has been studied using dielectric measurements and13C NMR spectroscopy. Broad, weak dielectric absorption curves with maxima at 2.2–3.8 K yieldE
a
= 0.14 kJ mol–1 for the average Arrhenius activation energy associated with the reorientation of the low polarity guest. Except for H2S this represents the fastest reorienting polar guest known among the clathrate hydrates. The low temperature dielectric absorption curves can best be fitted with a Cole-Davidson asymmetric distribution of relaxation times and activation energies (with = 0.06 at 4 × 106 Hz), which at 107 Hz has been resolved into a double symmetric distribution of discrete relaxation times for CO in the small and large cages. The cross-polarization magic angle spinning13C NMR spectra indicate identical chemical shifts for CO in the small and large cages, in contrast to other hydrates. The static spectra show that the CO molecules undergo anisotropic reorientation in the large cages and that there is still considerable mobility at 77 K. One possible model for the anisotropic motion has the CO rapidly moving among sites over each of the 14 faces of the cage with the CO axis orientated towards the cage centre. The cage occupancy ratio at 220 K,
s/
L = 1.11, indicates slightly greater preference of CO for the small cage.Dedicated to Dr D. W. Davidson in honor of his great contributions to the sciences of inclusion phenomena. 相似文献
110.
A combined analytical–numerical study is presented for the slow motion of a spherical particle coated with a layer of adsorbed polymers perpendicular to an infinite plane, which can be either a solid wall or a free surface. The Reynolds number is assumed to be vanishingly small, and the thickness of the surface polymer layer is assumed to be much smaller than the particle radius and the spacing between the particle and the plane boundary. A method of matched asymptotic expansions in a small parameter λ incorporated with a boundary collocation technique is used to solve the creeping flow equations inside and outside the adsorbed polymer layer, where λ is the ratio of the characteristic thickness of the polymer layer to the particle radius. The results for the hydrodynamic force exerted on the particle in a resistance problem and for the particle velocity in a mobility problem are expressed in terms of the effective hydrodynamic thickness (L) of the polymer layer, which is accurate to O(λ2). The O(λ) term forLnormalized by its value in the absence of the plane boundary is found to be independent of the polymer segment distribution and the volume fraction of the segments. The O(λ2) term forL, however, is a sensitive function of the polymer segment distribution and the volume fraction of the segments. In general, the boundary effects on the motion of a polymer-coated particle can be quite significant. 相似文献