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51.
Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol 下载免费PDF全文
Ellen T. Swann Michelle L. Coote Amanda S. Barnard Manolo C. Per 《International journal of quantum chemistry》2017,117(9)
Accurate calculation of hydrogen abstraction reaction barriers is a challenging problem, often requiring high level quantum chemistry methods that scale poorly with system size. Quantum Monte Carlo (QMC) methods provide an alternative approach that exhibit much better scaling, but these methods are still computationally expensive. We describe approaches that can significantly reduce the cost of QMC calculations of barrier heights, using the hydrogen abstraction of methanol by a hydrogen atom as an illustrative example. By analysing the combined influence of trial wavefunctions and pseudopotential quadrature settings on the barrier heights, variance, and time‐step errors, we devise a simple protocol that minimizes the cost of the QMC calculations while retaining accuracy comparable to large‐basis coupled cluster theory. We demonstrate that this protocol is transferable to other hydrogen abstraction reactions. 相似文献
52.
Deshmukh Nikhil Prinke Amanda Miller Brian McIntyre Justin 《Journal of Radioanalytical and Nuclear Chemistry》2017,311(3):1849-1857
The aim of this paper is to compare radioxenon beta–gamma analysis algorithms using simulated spectra with experimentally measured background, where the ground truth of the signal is known. We believe that this is among the largest efforts to date in terms of the number of synthetic spectra generated and number of algorithms compared using identical spectra. We generate an estimate for the minimum detectable counts for each isotope using each algorithm. The paper also points out a conceptual model to put the various algorithms into a continuum. Our results show that existing algorithms can be improved and some newer algorithms can be better than the ones currently used.
相似文献53.
Amanda D. French Hannah M. Ashbaugh Gary Steinmetz Melanie Barnes Warren C. Conway David M. Klein 《International journal of environmental analytical chemistry》2017,97(6):499-507
The S.M.A.R.T. (small mass, affordable, rapid, transfer-less) digestion method was developed to determine heavy metal concentrations in small sample masses. The S.M.A.R.T. digestion method is a hot water bath digestion where sample digestion and dilution are performed in the original sample tube. This method is faster than the typical methods used and reduces potential sources of error. Masses as small as 0.01 g have been digested and analysed using this method. The preparation and digestion time is reduced from 10 h to less than 4 h. Acid volumes are reduced from millilitres to microlitres and the only disposable supplies needed are sample tubes and pipette tips. Method accuracy was determined by digesting seven replicates of two standard reference materials using the S.M.A.R.T. method and analysing samples by inductively coupled plasma mass spectrometry. The S.M.A.R.T. digestion method was found to provide excellent recoveries for Al (76 ± 2.7%), Mn (99 ± 11%), Co (92 ± 17%), Ni (93 ± 28%), Cu (109 ± 33%), Zn (97 ± 7.1%), As (108 ± 20%), Sr (90 ± 12%), Mo (84 ± 23%), Ag (91 ± 1.8%), Cd (95 ± 6.2%), Sn (139 ± 52%) and Pb (95 ± 22%). This study has successfully developed an efficient and reproducible digestion method for heavy metal determination in limited biomass samples. 相似文献
54.
Éder José dos Santos Amanda Beatriz Herrmann Charyane Satie Sato Tatiane Andrade Maranhão Adilson José Curtius 《Microchemical Journal》2010,96(1):27-216
Mercury and lead were determined in an extraction solution applied to compact fluorescent lamps by axial view inductively coupled plasma optical emission spectrometry (ICP OES). The solution contained 50% v/v HNO3 and 10% v/v H2O2. The compact fluorescent lamps were treated by removing the socket and breaking the rest of the lamp inside the solution, followed by placing the mixture in an ultrasonic bath for 1 h. The mixture was filtrated in a coarse paper filter and the resulting extraction slurry was analyzed. The determination of Pb in the slurry required calibration by the analyte addition technique, while for Hg, external calibration was adequate. The quantification limits (10 s, n = 7), for Hg (194.164 nm) and Pb (220.353 nm) were, respectively, 10 and 30 µg per lamp. Analysis of spiked samples demonstrated reasonable accuracy of the method, with recoveries in the range from 99 to 120% for Hg and from 91 to 107% for Pb. Fifteen analyzed samples showed Hg masses per lamp in the range from 1.6 to 27 mg, and six samples were above the limit allowed by the European Community that is 5 mg per compact lamp. The values for Pb were between 0.07 and 0.75 mg per lamp. By filtrating the slurry in a membrane filter, and analyzing the resulting solution, it was found that all Hg was extracted to the liquid phase of the slurry, while a fraction of about 40% m/v of Pb is retained in the solid particles. The lamp cover glass, after extraction of the phosphor layer, was also analyzed for Hg and Pb. The concentration of Hg in the glass is quite low; however, the Pb content is high. 相似文献
55.
Arijit Das Eric Soehnlen Stephan Woods Ravi Hegde Amanda Henry Arne Gericke Soumitra Basu 《Journal of nanoparticle research》2011,13(12):6283-6290
We report a novel gold nanobioconjugate system that achieves targeted delivery of the small molecule drug doxorubicin to endothelial
cells using anti-VEGFR-2 antibody conjugated gold nanoparticles (GNPs). The reported nanobioconjugate system combines the
inherent ability of GNPs to undergo high levels of derivatization with the precision of antibody recognition of a cell surface
antigen. Transmission electron microscopy (TEM) and surface-enhanced Raman spectroscopy (SERS) confirmed intracellular presence
of the GNPs. Using a VEGFR-2 expressing cell line and a cell line that is negative for the receptor, in combination with competition
assay we established the cell specific targeted delivery of the nanobioconjugate. The nanobioconjugate system described here
may have potential drug delivery applications for antiangiogenic cancer therapy. 相似文献
57.
Amanda L. dos Santos G. O. Chierice A. T. Riga K. Alexander Ellen Matthews 《Journal of Thermal Analysis and Calorimetry》2009,97(1):329-332
Eugenol is an allyl chain-substituted guaiacol in the biosynthesized phenylpropanoid compound class derived from Syzygium aromaticum L. and widely used in folk medicine. Nonetheless, its pharmacological use is limited by some problems, such as instability
when exposed to light and high temperature. In order to enhance stability, the eugenol molecule was structurally modified,
resulting in eugenyl acetate. The eugenyl acetate’s thermal behavior and crystal structure was then characterized by differential
scanning calorimetry (DSC) and X-ray diffraction (XRD) and compared to a commercial sample. 相似文献
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60.
Andrew L. Korich Amanda R. Walker Christopher Hincke Caitlin Stevens Peter M. Iovine 《Journal of polymer science. Part A, Polymer chemistry》2010,48(24):5767-5774
Boronic acid end‐functionalized polycaprolactone (PCL) polymers were synthesized by ring‐opening polymerization using a pinacol boronate ester‐containing (Bpin) initiator. The polymerization provides access to boron‐terminated polymers (i.e. Bpin‐PCL‐OH) with narrow molecular weight distributions (PDI = 1.09). Postsynthetic manipulation of the polymer's terminal hydroxyl group by copper‐catalyzed azide‐alkyne cycloaddition chemistry provides a series of bis end‐functionalized polymers with significant structural diversity at the termini. Deprotection of the boronate ester end group was accomplished with an acidic solid phase DOWEX resin. The boronate ester deprotection methodology does not result in hydrolysis of the polymeric backbone. The boronic acid‐tipped polymers were converted into star polymer assemblies using thermal dehydration and ligand‐facilitated trimerization. Thermal dehydration of (HO)2B‐PCL‐OAc to the corresponding boroxine‐based star polymer assembly was inefficient and lead to degradation products. Ligand‐facilitated trimerization using either pyridine or 7‐azaindole as the Lewis base was efficient and mild. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010 相似文献