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131.
Matthias Schüler Thomas Kovar Hans Lischka Ron Shepard Robert J. Harrison 《Theoretical chemistry accounts》1993,84(6):489-509
Summary In this work a parallel implementation of the COLUMBUS MRSDCI program system is presented. A coarse grain parallelization approach using message passing via the portable toolkit TCGMSG is used. The program is very well portable and runs on shared memory machines like the Cray Y-MP, Alliant FX/2800 or Convex C2 and on distributed memory machines like the iPSC/860. Further implementations on a network of workstations and on the Intel Touchstone Delta are in progress. Overall, results are quite satisfactory considering the complexity and the prodigious requirements, especially the I/O bandwidth, of MRCI programs in general. For our largest test case we obtain a speedup of a factor of 7.2 on an eight processor Cray Y-MP for that section of the program (hamiltonian matrix times trial vector product) which has been parallelized. The speedup for one complete diagonalization iteration amounts to 5.9. An absolute speed close to 1 GFLOPS is found. Results for the iPSC/860 show that ordinary disk I/O is certainly not sufficient in order to guarantee a satisfactory performance. As a solution for that problem, the implementation of a fully asynchronous distributed-memory model for certain data files is in preparation.
On leave from: Bereich Informatik, Universität Leipzig, Augustusplatz 10/11, O-7010 Leipzig, Germany 相似文献
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The significant role of poly(vinyl chloride) as a support polymer in solvent polymeric ion-selective electrodes is briefly reviewed. This lays emphasis on the way PVC has contributed to the relatively high state of development of conventional ion-selective electrodes, microelectrodes, coated-wire electrodes and ion-sensitive field effect transistors based on liquid ion-exchanger and neutral carrier ionophore sensors. Also discussed are possibilities of using alternative polymer matrices for overcoming some of the shortfalls of the PVC electrodes. 相似文献
134.
The dinuclear complex [(h5-1-CH3-3-C6H5C5H3)Fe(CO)2]2 was synthesized by reaction of Fe2(CO)9 with 1-methyl-3-phenylcyclopentadiene; it was converted to (h5-1-CH3-3-C6H5C5H3)Fe(CO)2CH3 by reduction with sodium amalgam and addition of CH3l, and thence to (h5-1-CH3-3-C6H5C5H3)Fe(CO)[P(C6H5)3] (COCH3) (I) by reaction with P(C6H5)3. The acetyl I was separated into two diastereomerically related pairs of enantiomers. Ia and Ib, by a combination of column chromatography on alumina and crystallization from benzene/pentane. The photochemical decarbonylation of Ia and Ib in benzene or THF solution was examined by 1H NMR spectroscopy. This reaction proceeds with high stereospecificity (>84% retention or inversion) at the iron center to yield (h5-1-CH3-3-C6H8C5H3)Fe(CO)[P(C6H5)3]CH3(II), enriched in the diastereomerically related pairs of enantiomers, IIa and IIb, respectively. Since IIa and IIb epimerize under the photolytic conditions of decarbonylation, the actual stereospecificity of the conversion of I to II is higher than 84%, and likely 100%. This is supported by the data from kinetic studies of the decarbonylation of I and the epimerization of II, carried out under identical photolytic conditions. The implications of the foregoing results to the mechanism of the decarbonylation are considered. Also described herein is the synthesis of other complexes with two asymmetric centers of the general formula (h5-cyclopentadienyl)Fe(CO)(L)(COR) and (h5-cyclopentadienyl)Fe(CO)(L)R that contain either an unsymmetrically substituted h5-cyclopentadienyl ring or a chiral tertiary phosphine. 相似文献
135.
al-Khalili A Thomas R Ehlerding A Hellberg F Geppert WD Zhaunerchyk V af Ugglas M Larsson M Uggerud E Vedde J Adlhart C Semaniak J Kamińska M Zubarev RA Kjeldsen F Andersson PU Osterdahl F Bednarska VA Paál A 《The Journal of chemical physics》2004,121(12):5700-5708
Dimethyl disulfide (DMDS) and N-methylacetamide are two first choice model systems that represent the disulfide bridge bonding and the peptide bonding in proteins. These molecules are therefore suitable for investigation of the mechanisms involved when proteins fragment under electron capture dissociation (ECD). The dissociative recombination cross sections for both protonated DMDS and protonated N-methylacetamide were determined at electron energies ranging from 0.001 to 0.3 eV. Also, the branching ratios at 0 eV center-of-mass collision energy were determined. The present results give support for the indirect mechanism of ECD, where free hydrogen atoms produced in the initial fragmentation step induce further decomposition. We suggest that both indirect and direct dissociations play a role in ECD. 相似文献
136.
Xiaojuan Hao Luca Albertin L. John R. Foster Thomas P. Davis Christopher Barner‐Kowollik 《Macromolecular bioscience》2003,3(11):675-683
A novel synthetic method combining chemo and enzymatic synthesis strategies was employed to prepare a vinyl acetate type monomer, 6‐(4‐methoxybiphenyl‐4′‐oxy)hexyl vinyl hexanedioate (VA‐LC). Homo‐ and copolymers of VA‐LC with maleic anhydride (MAn) were prepared by conventional free radical polymerization using 2,2′‐azobisisobutyronitrile (AIBN) and 1,1′‐azobis (cyclohexane carbonitrile) (AHCN) as an initiator at 95 and 60 °C, respectively. The thermal properties of the generated polymeric material were investigated by differential scanning calorimetry (DSC), and the optical texture was inspected by polarizing optical microscopy (POM). While the monomer VA‐LC does not exhibit liquid‐crystalline properties, poly(VA‐LC), and the alternating copolymer of VA‐LC with maleic anhydride both displayed such properties.
137.
Thomas Shermer 《Geometriae Dedicata》1991,37(2):183-203
The Art Gallery Problem is the problem of finding a minimum number of points (called guards) in a given polygon such that every point in the polygon is visible to at least one of the guards. Chvátal [5] was the first to show that, in the worst case, [n/3] such points will suffice for any polygon of n sides. O'Rourke [15] later showed that only [n/4] guards were needed if line segments, rather than points, were allowed as guards. In this paper, we unify these results, and extend them to many other classes of guards, while using a generalization of visibility known as link-visibility. In particular, we present the following theorems:
The results of Chvátal and O'Rourke are special cases of a corollary of these theorems. Other such special cases are bounds on the cardinality of guard sets for star-shaped, convex, L
k
-convex, and segment-visible guards. We also obtain bounds on the maximum number of pieces in a minimum cover of a polygon by such sets. 相似文献
(1) | For all j0, there exist polygons of n sides that have a subset of their vertices of size [n/(j+ |
(2) | Given a triangulation graph of a polygon, and any integer k0, there exists a collection of [n/(k+3)] nonintersecting trees of diameter at most k in the graph such that each triangle is i |
(2) | Given a triangulation graph of a polygon, and any integer k0, there exists a collection of [n/(k+3)] nonintersecting trees of diameter at most k in the graph such that each triangle is i |
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