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51.
Components, of the magnetizability tensor for the B1Σ+u and a 3Σ+g states ot the hydrogen molecule have been calculated for fixed bond lengths near equilibrium. Explicitly correlated “generalised James-Coolidge” type wavefunctions were used. It is found thilt in the B 1Σ+u state the molecular magnetizability is a positive quantity. 相似文献
52.
Bromoacetyl chloride and bromoacetyl bromide are studied by gas phase electron diffraction at nozzle-tip temperatures of 70°C and 77°C, respectively. Both compounds exist as mixtures of anti and gauche conformers. The mole fraction anti, with uncertainties estimated at 2σ, was found to be 0.474(0.080) for bromoacetyl chloride and 0.615(0.069) for bromoacetyl bromide. The results for the distance (ra)and angle (∠α) parameters, with parenthesized uncertainties of 2σ including estimated uncertainty in the electron wave length and correlation effects are as follows: (1) bromoacetyl chloride, r(C-H) = 1.086(0.062) Å, r(CO) = 1.188(0.009) Å, r(C-C) = 1.519(0.018) Å, r(C-Cl) = 1.789(0.011) Å, r(C-Br) = 1.935(0.012) Å, ∠C-CO = 127.6(1.3)°, ∠C-C-Cl = 111.3(1.1)°, ∠C-C-Br = 111.0(1.5)°, ∠H-C-H = 109.5°(assumed), /o (gauche torsion angle relative to 0° for the anti form) = 110.0°(assumed); (2) bromoacetyl bromide, r(C-H) =1.110(0.088) Å, r(C=O) = 1.175(0.013) Å, r(C-C) = 1.513(0.020) Å, r(CO-Br) = 1.987(0.020) Å, r(CH2-Br) = 1.915(0.020) Å, ∠C-CO = 129.4(1.7)°, ∠CH2-CO-Br = 110.7(1.5)°, ∠CO-CH2-Br = 111.7(1.8)°, ∠H-C-H = 109.5°(assumed), ∠ø (gauche torsion angle relative to 0° for the anti form) = 105.0°(assumed). The structural results are discussed in connection with the structures of related molecules. 相似文献
53.
The molecular structure of tetravinylsilane has been studied by gas-phase electron diffraction. The radial distribution curve suggests the absence of conformers having vinyl double bonds staggered with respect to the SiC4 skeleton. Of the eclipsed or approximately-eclipsed conformers, the one with S4 symmetry gives the best fit with experiment, although a small admixture of a C1 conformation cannot be ruled out. Least-squares refinement gave the following values for the independent structural parameters (lengths, ra basis; angles, rα basis): C-H = 1.118 ± 0.003 Å, CC = 1.355 ± 0.002 Å, Si-C = 1.855 ±0.002 Å, ∠SiCC = 124.0 ± 0.3°, ∠SiCH = 118.4 ± 1.0°, torsion angles CSiCC are 17.5 ± 0.6° from the eclipsed conformation. During the refinement the vibrational amplitudes u and perpendicular amplitude corrections K were held constant at calculated values. The CC bond length provides evidence of interaction between the vinyl π-bonds and the vacant d-orbitals of silicon. 相似文献
54.
Y. Kuwahara H. Fukami R. Howard S. Ishii F. Matsumura W.E. Burkholder 《Tetrahedron》1978,34(12):1769-1774
Chemical an spectroscopic evidence is presented to show that 2,3-dihydro-2,3,5-trimethyl-6-(1-methyl-2-oxobutyl)-4H-pyran-4-one (10) is the sex pheromone produced by the female drugstore beetle, Stegobium paniceum L. 相似文献
55.
The reactions of Fe(CO)5, Fe(CO)4P(C6H5)3, M(CO)6 (M W, Mo, Cr), and (CH3C5H4Mn(CO)3 with KH and several boron and aluminium hydrides were investigated. Iron pentacarbonyl was converted quantitatively to K+Fe(CO)4-(CHO) by hydride transfer from KBH(OCH3)3 allowing isolation of [P(C6H5)3]2-Nn+Fe(CO)4(CHO)? in 50% yield. Lower yields were obtained with LiBH(C2H5)3, and other hydride sources gave little or no formyl product. The stability of Fe(CO)4(CHO)? in THP was found to depend on the cation, decreasing in the order [P(C6H5)3]2N+ > K+ > Na+ > Li+. No formyl complexes were isolated and no spectroscopic evidence for formyl formation was observed in the reactions of the other transition metal carbonyls with several hydride sources. Fe(CO)4-P(C6H5)3 gave K2Fe(CO)4 when treated with KHB(OCH3)3. When treated with LiBH(C2H5)3, W(CO)6 gave a mixture of HW2(CO)10?and (OC)5W(COC2H5)?; the latter was methylated to give the carbene complex (OC)5WC(OCH3)C2H5. 相似文献
56.
Assignments for oxalic acid in solution are re-examined. A detailed assignment of the IR and Raman spectra of the acid oxalate ion is presented for the first time. Raman spectroscopy is used to study the first ionization of oxalic acid. 相似文献
57.
Raman scattering and relaxed fluorescence is observed upon cw laser excitation resonant with the lower vibrational manifold of the X(1Σo+u) → B(3Πo+u) transition of matrix isolated Br2 at liquid He temperatures. The excitation profile of the relaxed fluorescence maps out the resonances, but neither detectable enhancement of Raman scattering nor resonance fluorescence is observed. 相似文献
58.
An investigation of electronic structure in some neurotransmitter drugs has been made using the CNDO/2 semi-empirical molecular orbital method.The electronic structure has been conveniently characterized by the electronic parameters nett atomic population (NAP) and bond index (BI). A variation of these electronic parameters with respect to conformation has been studied and has been found unlikely to exceed 0.1 e in most. cases. Further, the useful extent to which the electronic parameters of some commonly occurring functional groups may be regarded as conformationally invariant has been demonstrated. Also presented are (i) a discussion on the intramolecular close-approach of functional groups — the interaction between terminal —COO? and ?NH3+ groups of α-ω anaino acids is explicitly considered; (ii) an enquiry into the extension of ‘standard’ (idealized) geometry models in the elucidation of electronic structure.The implication of the results and observations presented here are briefly discussed with reference to classical and quantum structure-activity studies of drug molecules. 相似文献
59.
Functional organic molecular materials and conjugated oligomers or polymers now allow the low-cost fabrication of thin films for insertion into new generations of electronic and optoelectronic devices. The performance of these devices relies on the understanding and optimization of several complementary processes. Our goal is to discuss the relationship between the molecular stacking structures and their optoelectronic properties that are of importance in all these areas. The concept of intermolecular interaction should be taken here in the special sense that is inter-dipole coupling. Specifically, we will address the impact of inter-dipole interaction between adjacent molecules in aggregate state on the solid-state emission properties. 相似文献
60.
Fluorescence quantum yields and lifetimes of coumarin dyes are sharply reduced in polar solvents if amine substituent groups are free to rotate. The polar solvent effect is interpreted in terms of relaxation of excited dye from an initial planar conformation to a twisted zwitterionic state. 相似文献