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161.
有机锡试剂在有机合成中的某些新应用 总被引:1,自引:0,他引:1
本文阐述有机锡试剂在有机台成巾的一些新应用。在钯催化下,有机锡试剂与亲电试剂进行偶联,条件温和,收率高。有机锡试剂促进醇醛缩合,可用于不对称合成中。 相似文献
162.
163.
Marcos Mandado Christian Van Alsenoy Paul Geerlings Frank De Proft Ricardo A Mosquera 《Chemphyschem》2006,7(6):1294-1305
A Hirshfeld decomposition scheme of the Hartree-Fock total molecular energy into atomic energies is presented. The calculations are performed by direct numerical integration and the results are compared for a set of 28 molecules containing different kinds of atoms. The calculated atomic energies show a strong dependency on changes of atomic electron population and hybridization. Linear correlations are found between the energy and the population for H, these being related to the electronegativity of this atom and to the external potential created by the remaining atoms. The proposed energy partitioning scheme appears to be useful for studies such as proton acidity, the anomeric effect and group transferability, and allows atomic virial ratios to be obtained. Finally, the atomic potential energies are found to mimic trends based on exact expressions as well as trends displayed by molecular quantities, thus lending credibility to the partitioning scheme used. 相似文献
164.
165.
CHANG Nein Chen DAY Huo-Muh CHIU Chih-Tsao CHANG Chi-Peng HSU Lung-Fu Department of Chemistry National Sun Yat-Sen University Kaohsiung Taiwan 《有机化学》1993,(2)
Approaches toward the synthesis of iridoids and 9-isocyanopupukeanane starting from cy-clopentadiene are discussed. 相似文献
166.
167.
Cellulose: the structure slowly unravels 总被引:5,自引:0,他引:5
ANTOINETTE C. O'SULLIVAN 《Cellulose (London, England)》1997,4(3):173-207
This article attempts to bring together basic and complex information which has been gathered on cellulose structure, principally
that of native cellulose, over the last few decades. Even though advances have been made in the field of crystallography,
powder crystallography cannot yield a definitive cellulose structure and single crystal diffraction is not possible due to
the lack of suitable crystals. Knowledge obtained on the biosynthesis of native cellulose and on the polymorphy of cellulose
and its derivatives help our understanding of ultrastructure. Many inconsistencies between early crystallographic studies
of native cellulose have been clarified by the discovery that two polymorphs (α and β) of cellulose I exist. Models of the
possible ultrastructural arrangements within native cellulose have been put forward over the decades; with advancement in
technology, computer simulations of small and large systems are being created to test the viability of these ultrastructural
models. It is hoped that this review will aid in the understanding of the complexity and uncertainties that still exist in
this subject.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
168.
169.
环形装置中三维MHD平衡与稳定性的计算机模拟 总被引:1,自引:1,他引:0
一、引 言 在聚变研究中,环形等离子体的磁约束起着重要作用。目前托卡马克研究的进展令人鼓舞,其理论与实验比较符合,定标关系清楚。但是无论从聚变的最终目标来看,还是从实验的安排考虑,完全轴对称的几何形状给各方面部带来许多不便。人们希望知道如果把环形几何中加进直线段,或者把圆环改成不具有对称性的环形,会对等离子体约束产生何种影响? 相似文献
170.
A new parameter set (referred to as 45A4) is developed for the explicit-solvent simulation of hexopyranose-based carbohydrates. This set is compatible with the most recent version of the GROMOS force field for proteins, nucleic acids, and lipids, and the SPC water model. The parametrization procedure relies on: (1) reassigning the atomic partial charges based on a fit to the quantum-mechanical electrostatic potential around a trisaccharide; (2) refining the torsional potential parameters associated with the rotations of the hydroxymethyl, hydroxyl, and anomeric alkoxy groups by fitting to corresponding quantum-mechanical profiles for hexopyranosides; (3) adapting the torsional potential parameters determining the ring conformation so as to stabilize the (experimentally predominant) (4)C(1) chair conformation. The other (van der Waals and nontorsional covalent) parameters and the rules for third and excluded neighbors are taken directly from the most recent version of the GROMOS force field (except for one additional exclusion). The new set is general enough to define parameters for any (unbranched) hexopyranose-based mono-, di-, oligo- or polysaccharide. In the present article, this force field is validated for a limited set of monosaccharides (alpha- and beta-D-glucose, alpha- and beta-D-galactose) and disaccharides (trehalose, maltose, and cellobiose) in solution, by comparing the results of simulations to available experimental data. More extensive validation will be the scope of a forthcoming article. (c) 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1400-1412, 2005. 相似文献