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61.
62.
Dorancelly Fernandez Andrs Restrepo-Acevedo Cristian Rocha-Roa Ronan Le Lagadec Rodrigo Abonia Susana A. Zacchino Jovanny A. Gmez Castao Fernando Cuenú-Cabezas 《Molecules (Basel, Switzerland)》2021,26(24)
The azo-azomethine imines, R1-N=N-R2-CH=N-R3, are a class of active pharmacological ligands that have been prominent antifungal, antibacterial, and antitumor agents. In this study, four new azo-azomethines, R1 = Ph, R2 = phenol, and R3 = pyrazol-Ph-R’ (R = H or NO2), have been synthesized, structurally characterized using X-ray, IR, NMR and UV–Vis techniques, and their antifungal activity evaluated against certified strains of Candida albicans and Cryptococcus neoformans. The antifungal tests revealed a high to moderate inhibitory activity towards both strains, which is regulated as a function of both the presence and the location of the nitro group in the aromatic ring of the series. These biological assays were further complemented with molecular docking studies against three different molecular targets from each fungus strain. Molecular dynamics simulations and binding free energy calculations were performed on the two best molecular docking results for each fungus strain. Better affinity for active sites for nitro compounds at the “meta” and “para” positions was found, making them promising building blocks for the development of new Schiff bases with high antifungal activity. 相似文献
63.
Lima Héstia Raíssa Batista Reis Nascimento Débora Siqueira Sussuchi Eliana Midori d’Errico Francesco de Souza Susana Oliveira 《Journal of Sol-Gel Science and Technology》2017,81(3):797-805
Journal of Sol-Gel Science and Technology - Magnesium-tetraborates and lithium-tetraborates are excellent detectors for ionizing radiation. However, manufacturing these crystalline structures is... 相似文献
64.
Dr. Susana Ibáñez Dr. Katarzyna Świderek Prof. Eduardo Peris 《Angewandte Chemie (International ed. in English)》2023,62(18):e202301914
Mechanically interlocked molecules (MIMs) have gained increasing interest during the last decades, not only because of their aesthetic appeal, but also because their unique properties have allowed them to find applications in nanotechnology, catalysis, chemosensing and biomedicine. Herein we describe how a pyrene molecule with four octynyl substituents can be easily encapsulated within the cavity of a tetragold(I) rectangle-like metallobox, by template formation of the metallo-assembly in the presence of the guest. The resulting assembly behaves as a mechanically interlocked molecule (MIM), in which the four long limbs of the guest protrude from the entrances of the metallobox, thus locking the guest inside the cavity of the metallobox. The new assembly resembles a metallo-suit[4]ane, given the number of protruding long limbs and the presence of the metal atoms in the host molecule. However, unlike normal MIMs, this molecule can release the tetra-substituted pyrene guest by the addition of coronene, which can smoothly replace the guest in the cavity of the metallobox. Combined experimental and computational studies allowed the role of the coronene molecule in facilitating the release of the tetrasubstituted pyrene guest to be explained, through a process that we named “shoehorning”, as the coronene compresses the flexible limbs of the guest so that it can reduce its size to slide in and out the metallobox. 相似文献
65.
2 a and 2 b , [Ir(CI)(COD)(NHC)] (COD=1,5-cyclooctadiene), have been prepared via transmetallation from NHC−Ag complexes. [Rh(CI)(COD)(NHC)] ( 4 ) was prepared analogously. [Ir({κ-C,N-(NHC-acetamide−1H)}(COD)] ( 3 c ) has been synthesized via transmetallation from the deprotonated NHC−Ag complex. [IrCp*({κ-C,N-(NHC-acetamide−1H)}] ( 5 ) (Cp*=pentamethylcyclopentadienyl), has been obtained analogously. [Ir(CI)(CO)2(NHC)] ( 6 ) and [Ir({κ-C,N-(NHC-acetamide−1H)}(CO)2] ( 7 ) have been prepared by carbonylation of 2 b and 3 c , respectively. The catalytic activity of these complexes has been evaluated in the dehydrogenation of formic acid, under solventless conditions, in the presence of water as a cosolvent, and in a 5 : 2 HCOOH/Et3N mixture, with the best TOF values being obtained in the case of the latter. Stoichiometric experiments suggest COD hydrogenation as the preactivation step. 相似文献
66.
67.
Pharmacokinetics (PK) is a branch of pharmacology dedicated to the study of the time course of drug concentrations, from absorption to excretion from the body. PK dynamic models are often based on homogeneous, multi-compartment assumptions, which allow to identify the PK parameters and further predict the time evolution of drug concentration for a given subject. One key characteristic of these time series is their high variability among patients, which may hamper their correct stratification. In the present work, we address this variability by estimating the PK parameters and simultaneously clustering the corresponding subjects using the time series. We propose an expectation maximization algorithm that clusters subjects based on their PK drug responses, in an unsupervised way, collapsing clusters that are closer than a given threshold. Experimental results show that the proposed algorithm converges fast and leads to meaningful results in synthetic and real scenarios. 相似文献
68.
Daniela di Serafino Susana Gomez Leopoldo Milano Filippo Riccio Gerardo Toraldo 《Journal of Global Optimization》2010,48(1):41-55
The detection of gravitational waves is a long-awaited event in modern physics and, to achieve this challenging goal, detectors
with high sensitivity are being used or are under development. In order to extract gravitational signals emitted by coalescing
binary systems of compact objects (neutron stars and/or black holes), from noisy data obtained by interferometric detectors,
the matched filter technique is generally used. Its computational kernel is a box-constrained global optimization problem
with many local solutions and a highly nonlinear and expensive objective function, whose derivatives are not available. To
tackle this problem, we designed a real-coded genetic algorithm that exploits characteristic features of the problem itself;
special attention was devoted to the choice of the initial population and of the recombination operator. Computational experiments
showed that our algorithm is able to compute a reasonably accurate solution of the optimization problem, requiring a much
smaller number of function evaluations than the grid search, which is generally used to solve this problem. Furthermore, the
genetic algorithm largely outperforms other global optimization algorithms on significant instances of the problem. 相似文献
69.
ZDM – Mathematics Education - We report on a study focused on identifying how undergraduate students make use of the Internet as a source of help to solve their mathematical queries. In... 相似文献
70.
We study the relationship between the Ferrers property and the notion of interval order in the context of valued relations.
Given a crisp preference structure without incomparability, the strict preference relation satisfies the Ferrers property
if and only if the associated weak preference relation does. These conditions characterize a total interval order. For valued
relations the Ferrers property can be written in two different and non-equivalent ways. In this work, we compare these properties
by finding the kind of completeness they imply. Moreover, we study whether they still characterize a valued total interval
orders. 相似文献