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21.
The protonation state of the dimethylglyoxime ligands in the B(12) coenzyme biomimetic [Co(CCl=CHCl)(dmgH)(2)(py)].CHCl(3) was investigated by using first-principles molecular dynamics. Our simulations at 173 and 300 K reveal that one of the oxime protons remains bonded to a nitroxyl group, while the proton of the second NO...H-ON unit is essentially shared with similar probability between the two oxygen atoms. This reconciles the results of the experimental determination (Jones, P. G.; Yang, L.; Steinborn, D. Acta Cryst. 1996, C52, 2399), showing all N-O distances as equivalent, with the commonly accepted rule that the protonation state of the dimethylglyoxime ligands can be identified by the different N-O distances. Further aspects of the dynamics of the OH...O units, in relation to the occurrence of weak CH...O intermolecular interactions, are analyzed. 相似文献
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We obtain characterizations of positive Borel measures μ on so that the nonisotropic potential space Kα[Lp(dσ)] is imbedded in the tent space T2q(dμ), where 1<p,q<+∞. We deduce characterizations for pointwise multipliers of the space Hαp. 相似文献
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This article reports studies on the feasibility of increasing the decoloring capacity of a granular activated carbon (GAC) by using oxidation with air at 350 degrees C to modify its surface activity and porosity. The GAC, obtained from olive stones, had a maximum decolorization capacity of 92% for doses of 20 g/l, while the maximum decolorization capacity of the modified granular activated carbon (MGAC) was about 96% at a dose of 10 g/l. The increase in decoloring capacity is thought to be due to an increase in mesopore area (from 129 to 340 m2/g) in the MGAC. The maximum decoloring values and the doses needed to attain them are very close to values obtained in previous studies using coconut shell powder-activated carbon (94 and 98% for red and white vinegar for a dose of 10 g/l, respectively). 相似文献
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Juan Muñoz-Arnanz Carme Bosch Pilar Fernandez Joan O. Grimalt Begoña Jimenez 《Journal of chromatography. A》2009,1216(33):6141-6145
The enantiomeric fractions present in soil samples may provide information useful in distinguishing recent inputs of DDT from past DDT pollution. In this study, a chromatographic procedure for the determination of the enantiomeric fractions of o,p′-DDT based on heart-cutting multidimensional gas chromatography was developed. The optimization carried out achieved low ratios of DDT degradation (<15%) in the chromatographic system. High selectivity and sensitivity in the detection of the target compounds, with a limit of detection as low as 2.1 pg μL−1, was reached. In addition, high degrees of repeatability (RSD < 2.0%) and reproducibility (RSD < 3.2%) were obtained for the enantiomeric fractions measured in analytical standards and soil samples. 相似文献
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M. Carme Calderer Chun Liu Karl Voss 《Mathematical Methods in the Applied Sciences》2001,24(7):473-489
We study planar energy minimizing configurations of smectic A liquid crystal materials and classify the corresponding defect structures. We investigate focal conic configurations in wedge, non‐parallel plates, funnel‐shaped domains, and non‐concentric annuli. The application of the stability condition for focal conics is relevant to the specification of the location of the interfacial defects. Self‐similar structures are discussed for a class of solutions with the same bulk energy. We propose surface energies terms to serve as selection mechanisms of particular self‐similar configurations. We also show how the modelling of chevron texture naturally arises in the present framework. Copyright © 2001 John Wiley & Sons, Ltd. 相似文献
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Andrew J. Thompson Jerome Dabin Javier Iglesias‐Fernndez Albert Ardvol Zoran Dinev Spencer J. Williams Omprakash Bande Aloysius Siriwardena Carl Moreland Ting‐Chou Hu David K. Smith Harry J. Gilbert Carme Rovira Gideon J. Davies 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2012,124(44):11333-11333
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Carme Valls-Cantenys Eugenia Villaverde-de-Sáa Rosario Rodil José Benito Quintana Mònica Iglesias Victòria Salvadó Rafael Cela 《Analytica chimica acta》2013
An extraction and preconcentration procedure for the determination in water samples of several halogenated flame retardants (FRs), nine brominated diphenyls ethers (BDEs) and seven non-BDE FRs, was developed and validated. The optimised procedure is based on polydimethylsiloxane (PDMS) rods as sorptive extraction material, followed by liquid desorption and gas chromatography coupled to negative chemical ionisation–mass spectrometry (GC–NCI–MS) determination, rendering an efficient and inexpensive method. The final optimised protocol consists of overnight extraction of 100 mL of sample solutions containing 40% MeOH and 4% NaCl, followed by a 15-min sonication-assisted desorption with 300 μL of ethyl acetate, solvent evaporation and GC–NCI–MS analysis. Under these conditions, extraction efficiencies in the 9 to 70% range were obtained, leading to enrichment factors between 108 and 840, detection limits in the range from 0.4 to 10 ng L−1and RSD values in the 2–23% range. After method validation, different real water samples, including river, ria, sea, landfill leachate, influent and effluent wastewater from an urban sewage treatment plant (STP) and effluent wastewater from a textile industry, were analysed. BDE-47, BDE-99, BDE-100 and BDE-197 were detected in wastewater and landfill leachate samples at concentration levels up to 2887 ng L−1. Among the non-BDE FRs, bis (2-ethylhexyl)-3,4,5,6-tetrabromo-phthalate (DEHTBP) was detected in surface water samples (sea, river and ria) between 1.3 and 2.2 ng L−1 and 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE) in the landfill leachate (64 ng L−1). 相似文献
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