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排序方式: 共有657条查询结果,搜索用时 515 毫秒
1.
An energy-dependent partitioning scheme is explored for extracting a small number of eigenvalues of a real symmetric matrix with the help of genetic algorithm. The proposed method is tested with matrices of different sizes (30 × 30 to 1000 × 1000). Comparison is made with Löwdin’s strategy for solving the problem. The relative advantages and disadvantages of the GA-based method are analyzed 相似文献
2.
Summary The possible correlation between the self-attenuation correction in gamma-spectrometric assay of uranyl nitrate samples and
spectral line intensity ratios was investigated experimentally and simulated numerically using MCNP code. The characteristic
gamma- and X-lines of uranium were measured using a low energy Ge gamma-spectrometer. The simulation results agreed with the
experimental data and showed obvious correlation between the self-attenuation correction and the intensity ratios [(185.7
keV)/(143.8 keV), (98.44 keV)/(185.7 keV) and (185.7 keV)/(63.23 keV)]. This correlation greatly simplifies the determination
of the self-attenuation correction and reduces the troublesome traditional procedures used to determine this coefficient. 相似文献
3.
Suman Dhami Garry Rumbles Alexander J. MacRobert David Phillips 《Photochemistry and photobiology》1997,65(1):85-90
Abstract— The photophysical properties of cis -disulfonated aluminum phthalocyanine (AlPcS2 ) in unilamellar vesicles (liposomes) of DL-a-dipalmitoyl-phosphatidylcholine have been measured. Both the fluorescence and triplet quantum yields decreased with increasing sensitizer concentration. The time-resolved fluorescence decays, analyzed by both the sum of exponentials and decay time distribution analyses, are compared with those reported for AlPcS2 in leukemic K562 cells. Information on the pho-todynamic transport and localization mechanism has been obtained by drawing correlations between the two systems, indicating active transport of the phthalocyanine into tumor cells involving lysosomal accumulation. 相似文献
4.
Boruah A Rao IN Nandy JP Kumar SK Kunwar AC Iqbal J 《The Journal of organic chemistry》2003,68(12):5006-5008
A cis-proline derived cyclic mimic of a type VI beta-turn is synthesized via a ring-closing metathesis reaction. The solution NMR conformational study indicates that the major conformer of the cyclic peptide adopts a type VIa beta-turn in CDCl(3) and a type VIb beta-turn in DMSO-d(6). 相似文献
5.
Nandy JP Prabhakaran EN Kumar SK Kunwar AC Iqbal J 《The Journal of organic chemistry》2003,68(5):1679-1692
A novel chemo- and diastereoselective aerobic epoxidation of the N-cinnamoyl peptides catalyzed by polyaniline-supported cobalt(II) salen (PASCOS) is described. The N-cinnamoyl proline derived peptides 1 show a high pi-facial selectivity during these epoxidations. The origin of this diastereoselectivity in 1 has been attributed to (i) the propensity of the N-cinnamoyl proline amide to exist predominantly as trans rotamer in CDCl3, DMSO-d6, and CH3CN medium and (ii) existence of these peptides as organized structures (gamma- and beta-turns) due to the presence of intramolecular hydrogen bonds. An extensive solution NMR and MD simulation study on 1d and 1f indicates that the origin of the high pi-facial selectivity is due to the well-defined gamma- and beta-turns which result in the hindrance of one face of the cinnamoyl double bond in the transition state of the epoxidation reaction. 相似文献
6.
Nucleotide composition and distribution along a DNA sequence is known to play a vital role in the determination of gene functions. Protein coding regions, regulatory sequences, and other functional regions are determined generally by homology studies with comparable genes from other species or specific experimental verification. With the rapid and explosive increase in sequence information, new computational techniques for rapid determination of such information and comparative studies of different genes are becoming necessary which ideally should encompass not only DNA sequences but other macromolecular sequences as well. 相似文献
7.
Suman L JainBir Sain 《Tetrahedron letters》2003,44(3):575-577
N-Iodo-N-potassio-p-toluenesulphonamide was found to be a convenient nitrene precursor for the aziridination of alkenes in the presence of copper catalysts. 相似文献
8.
K. V. Dinesha Suman B. Iyer Saraswathi Vishveshwara 《International journal of quantum chemistry》1986,30(6):783-790
The matrix elements of the spin-free Hamiltonian between two atomic configuration state functions (CSF 'S ) in the L–S coupling scheme are expressed in terms of the atomic integrals Fk's and Gk's. Using these general expressions, the matrix elements have been obtained for all the atomic configurations with three valence electrons that have not been solved so far by earlier methods. The scope for applying this new approach to obtain the Auger line energies and the promotion energies of metals that involve more than two partially filled shells is indicated. The energy expressions for some of the relevant configurations are tabulated. 相似文献
9.
An efficient construction of a 24-membered macrocyclic hexaoxazole derivative pertinent to the synthesis of analogues of the important natural product telomestatin was developed, which featured a convergent union of two trisoxazole units. 相似文献
10.
Samanta S Ghosh D Mukhopadhyay S Endo A Weakley TJ Chaudhury M 《Inorganic chemistry》2003,42(5):1508-1517
The tridentate dithiocarbazate-based Schiff base ligands H(2)L (S-methyl-3-((5-R-2-hydroxyphenyl)methyl)dithiocarbazate, R = NO(2), L = L(2); R = Br, L = L(3)) react with [VO(acac)(2)] in the presence of imidazole derivatives as coligands to form oxovanadium(IV) and cis-dioxovanadium(V) complexes. With benzimidazole and N-methylimidazole, the products are oxovanadium(IV) complexes, viz. [VOL(3)(BzIm)].0.5CH(3)CN (1a) and [VOL(N-MeIm)(2)] (L = L(3), 1b; L = L(2), 1c), respectively. In both 1a,b, the O and S donor atoms of the tridentate ligand are cis to the terminal oxo group (in the "equatorial" plane) and mutually trans, but the N donor atom is respectively cis and trans to the oxo atom, as revealed from X-ray crystallography. When imidazole or 4-methylimidazole is used as the ancillary ligand, the products obtained are water-soluble cis-dioxovanadium(V) complexes [VO(2)L(R'-ImH)] (L = L(3) and L(2), R' = H and Me, 2a-d). These compounds have zigzag chain structures in the solid state as confirmed by X-ray crystallographic investigations of 2a,d, involving an alternating array of LVO(2)(-) species and the imidazolium counterions held together by Coulombic interactions and strong hydrogen bonding. Complexes 2a-d are stable in water or methanol. In aprotic solvents, viz. CH(3)CN, DMF, or DMSO, however, they undergo photochemical transformation when exposed to visible light. The putative product is a mixed-oxidation divanadium(IV/V) species obtained by photoinduced reduction as established by EPR, electronic spectroscopy, and dynamic (1)H NMR experiments. 相似文献