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61.
Phillip J. Black 《Tetrahedron》2005,61(5):1363-1374
This paper describes the activation of 2-cyclohexen-1-ol (1) and 2-cyclopenten-1-ol (11) through the use of aluminium-catalysed transfer hydrogenation. The electronically activated substrates are demonstrated to undergo facile conjugate addition and, when the alcohol functional group is subsequently restored in a one-pot procedure, this leads to an indirect addition of nucleophiles to allylic alcohols. This novel methodology has been termed catalytic electronic activation.The aluminium tert-butoxide catalysed conversion of 2-cyclohexen-1-ol (1) into 2-(3-hydroxycyclohexyl)-2-methylmalononitrile (18) and 2-cyclopenten-1-ol (11) into 2-(3-hydroxycyclopentyl)-2-methylmalononitrile (16) in 90 and 60% yield, respectively has been demonstrated through an efficient domino Oppenauer/Michael addition/Meerwein-Ponndorf-Verley process. 相似文献
62.
Gdanitz RJ Black GD Lansing CS Palmer BJ Schuchardt KL 《Journal of computational chemistry》2005,26(3):214-225
We describe the integration and use of the Amica software package ("Atoms & Molecules In Chemical Accuracy") within the Extensible Computational Chemistry Environment (Ecce). Amica is capable of accurately solving the electronic Schrodinger equation of small atoms and molecules using terms that are linear in the interelectronic distances, r(12), on multireference level of theory, but it requires expert knowledge to configure and execute its algorithms. Ecce is a comprehensive suite of tools that support the computational chemistry research processes of computation setup, execution, and analysis through a convenient graphical user interface. Additionally, Ecce was architected with mechanisms to integrate alternative electronic structure codes. The successful integration of Amica within Ecce validates the architecture of the latter and brings the high-accuracy capabilities of Amica to a wider audience. 相似文献
63.
Pribil PA Patton E Black G Doroshenko V Fenselau C 《Journal of mass spectrometry : JMS》2005,40(4):464-474
New and improved strategies are eagerly sought for the rapid identification of microorganisms, particularly in mixtures. Mass spectrometry remains a powerful tool for this purpose. Small acid-soluble proteins (SASPs), which are relatively abundant in Bacillus spores, represent potential biomarkers for species characterization. Despite sharing extensive sequence homology, these proteins differ sufficiently in sequence for discrimination between species. This work focuses on the differences in sequence between SASPs from various Bacillus species. Compilation of SASP sequences from protein database searches, followed by in silico trypsin digestion and analysis of the resulting fragments, identified several species-specific peptides that could be targeted for analysis using mass spectrometry. This strategy was tested and found to be successful in the characterization of Bacillus spores both from individual species and in mixtures. Analysis was performed using an ion trap mass spectrometer with an atmospheric pressure MALDI source. This instrumentation offers the advantage of increased speed of analysis and accurate precursor ion selection for tandem mass spectrometric analysis compared with vacuum matrix-assisted laser desorption/ionization and time-of-flight instruments. The identification and targeting of species-specific peptides using this type of instrumentation offers a rapid, efficient strategy for the identification of Bacillus spores and can potentially be applied to different microorganisms. 相似文献
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Black PJ Cami-Kobeci G Edwards MG Slatford PA Whittlesey MK Williams JM 《Organic & biomolecular chemistry》2006,4(1):116-125
Alcohols have been employed as substrates for C-C bond-forming reactions which involve initial activation by the temporary removal of hydrogen to form an aldehyde. The intermediate aldehyde is converted into an alkene via a Horner-Wadsworth-Emmons reaction, nitroaldol and aldol reactions. The 'borrowed hydrogen' is then returned to the alkene to form a C-C bond. 相似文献
68.
A heuristic algorithm is described for vehicle routing and scheduling problems to minimise the total travel time, where the time required for a vehicle to travel along any road in the network varies according to the time of travel. The variation is caused by congestion that is typically greatest during morning and evening rush hours. The algorithm is used to schedule a fleet of delivery vehicles operating in the South West of the United Kingdom for a sample of days. The results demonstrate how conventional methods that do not take time-varying speeds into account when planning, except for an overall contingency allowance, may still lead to some routes taking too long. The results are analysed to show that in the case study using the proposed approach can lead to savings in CO2 emissions of about 7%. 相似文献
69.
Magnesium isotopic equilibrium in chlorophylls 总被引:2,自引:0,他引:2
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