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131.
Skripnikova Tatiana A. Starikova Anna A. Shumilova Galina I. Ermolenko Yuri E. Pendin Andrey A. Mourzina Yulia G. 《Journal of Solid State Electrochemistry》2017,21(8):2269-2279
Journal of Solid State Electrochemistry - We report a new type of solid-state electrode (type I) of a simple design with polyvinyl chloride membranes based on Mn(III) tetraphenylporphyrin and with... 相似文献
132.
133.
Mikhail Elyashberg Kirill Blinov Yegor Smurnyy Tatiana Churanova Antony Williams 《Magnetic resonance in chemistry : MRC》2010,48(3):219-229
The accuracy of 13C chemical shift prediction by both DFT GIAO quantum‐mechanical (QM) and empirical methods was compared using 205 structures for which experimental and QM‐calculated chemical shifts were published in the literature. For these structures, 13C chemical shifts were calculated using HOSE code and neural network (NN) algorithms developed within our laboratory. In total, 2531 chemical shifts were analyzed and statistically processed. It has been shown that, in general, QM methods are capable of providing similar but inferior accuracy to the empirical approaches, but quite frequently they give larger mean average error values. For the structural set examined in this work, the following mean absolute errors (MAEs) were found: MAE(HOSE) = 1.58 ppm, MAE(NN) = 1.91 ppm and MAE(QM) = 3.29 ppm. A strategy of combined application of both the empirical and DFT GIAO approaches is suggested. The strategy could provide a synergistic effect if the advantages intrinsic to each method are exploited. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
134.
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136.
Motivated by Bonahon’s result for hyperbolic surfaces, we construct an analogue of the Patterson–Sullivan–Bowen–Margulis map
from the Culler–Vogtmann outer space CV (F
k
) into the space of projectivized geodesic currents on a free group. We prove that this map is a continuous embedding and
thus obtain a new compactification of the outer space. We also prove that for every k ≥ 2 the minimum of the volume entropy of the universal covers of finite connected volume-one metric graphs with fundamental
group of rank k and without degree-one vertices is equal to (3k − 3) log 2 and that this minimum is realized by trivalent graphs with all edges of equal lengths, and only by such graphs.
Received: December 2005, Accepted: March 2006 相似文献
137.
Parthasarathy R Bykhovski A Gelmont B Globus T Swami N Woolard D 《Physical review letters》2007,98(15):153906
In this work, a theoretical study of the coupling of TM polarized subterahertz (THz) radiation with periodic semiconductor rectangular slot arrays was conducted, using InSb as an example. Simulation results showed that the structure with 4-12 microm thickness provides over a 20-30-fold increase in the electric field at slot edges in a nanosize region ( approximately 500 nm). The enhancement of the THz electromagnetic field extends across the slots and reaches peak values at the edges due to discontinuity effects. Because of the strong local electromagnetic field enhancement, the structure can potentially be used for the development of novel biophotonic sensors, leading to improved detection sensitivity. 相似文献
138.
Copper‐Mediated Formation of Aryl,Heteroaryl, Vinyl and Alkynyl Difluoromethylphosphonates: A General Approach to Fluorinated Phosphate Mimics 下载免费PDF全文
Maria V. Ivanova Dr. Alexandre Bayle Dr. Tatiana Besset Dr. Thomas Poisson Prof. Dr. Xavier Pannecoucke 《Angewandte Chemie (International ed. in English)》2015,54(45):13406-13410
A general and efficient access to aryl, heteroaryl, vinyl and alkynyl difluoromethylphosphonates is described. The developed methodology using TMSCF2PO(OEt)2, iodonium salts and a copper salt provided a straightforward manifold to reach these highly relevant products. The reaction proved to be highly functional group tolerant and proceeded under mild conditions, giving the corresponding products in good to excellent yields. This method represents the first general synthetic route to this important class of fluorinated scaffolds, which are well‐recognized as in vivo stable phosphate surrogates. 相似文献
139.
Dr. Desmond MacLeod Carey Dr. Tatiana Gomez Dr. Cesar Morales-Verdejo Dr. Alvaro Muñoz-Castro 《ChemistryOpen》2015,4(5):651-655
The complexation of metal cations into a host–guest situation is particularly well exemplified by [2.2.2]paracyclophane and AgI, which leads to a strong cation–π interaction with a specific face of the host molecule. Through this study we sought a deeper understanding of the effects the metal center has on the NMR spectroscopic properties of the prototypical organic host, generating theoretical reasons for the observed experimental results with an aim to determine the role of the cation–π interaction in a host–guest scenario. From an analysis of certain components of the induced magnetic field and the 13C NMR shielding tensor under its own principal axis system (PAS), the local and overall magnetic behavior can be clearly described. Interestingly, the magnetic response of such a complex exhibits a large axis-dependent behavior, which leads to an overall shielding effect for the coordinating carbon atoms and a deshielding effect for the respective uncoordinated counterparts, evidence that complements previous experimental results. This proposed approach can be useful to gain further insight into the local and overall variation of NMR shifts for host–guest pairs involving both inorganic and organic hosts. 相似文献