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排序方式: 共有978条查询结果,搜索用时 15 毫秒
961.
Slana GB de Azevedo MS Lopes RS Lopes CC Cardoso JN 《Beilstein journal of organic chemistry》2006,2(1):1
Using new variations of anionic aromatic chemistry, the total synthesis of oxygenated brazanquinones (1a-1c), derived from beta-brasan, a natural product isolated from Caesalpina echinata, via carbamates 2a-2c is described. 相似文献
962.
Vessecchi R Nascimento PG Lopes JN Lopes NP 《Journal of mass spectrometry : JMS》2006,41(9):1219-1225
We report here the fragmentation mechanism for five 2-acylamino-1,4-naphthoquinone derivatives using electrospray ionization tandem mass spectrometry (ESI-MS/MS). Analyses were performed on a low-resolution, triple-quadrupole mass spectrometer. Fragmentation pathways for protonated molecular derivatives 2-acylamino-1,4-naphthoquinone [M+H]+ are proposed on the basis of theoretical calculations. There is evidence that the nitrogen atom is the protonation site, based on the nucleophilic atomic indices. 相似文献
963.
Susana M.M. Lopes 《Tetrahedron》2010,66(32):6078-6084
The synthesis of 4-isoxazolines via 1,3-dipolar cycloaddition of nitrones generated from allenoates and the subsequent thermal rearrangement to pyrroles is reported. The selection of the reaction conditions allowed the isolation of the initial 1,3-dipolar cycloadducts, the 4-isoxazolines, or the pyrrole derivatives. The isomerization of the parent system (4-isoxazoline) was examined by carrying out quantum chemical calculations and corroborated the favourability of the 4-isoxazoline rearrangement to five-membered heterocycles via 2-acylaziridine intermediates. 相似文献
964.
K. Vanommeslaeghe E. Hatcher C. Acharya S. Kundu S. Zhong J. Shim E. Darian O. Guvench P. Lopes I. Vorobyov A. D. Mackerell Jr. 《Journal of computational chemistry》2010,31(4):671-690
The widely used CHARMM additive all‐atom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drug‐like molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a wide range of chemical groups present in biomolecules and drug‐like molecules, including a large number of heterocyclic scaffolds. The parametrization philosophy behind the force field focuses on quality at the expense of transferability, with the implementation concentrating on an extensible force field. Statistics related to the quality of the parametrization with a focus on experimental validation are presented. Additionally, the parametrization procedure, described fully in the present article in the context of the model systems, pyrrolidine, and 3‐phenoxymethylpyrrolidine will allow users to readily extend the force field to chemical groups that are not explicitly covered in the force field as well as add functional groups to and link together molecules already available in the force field. CGenFF thus makes it possible to perform “all‐CHARMM” simulations on drug‐target interactions thereby extending the utility of CHARMM force fields to medicinally relevant systems. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
965.
I. Lopes M. J. Madruga A. Mourato J. Abrantes M. Reis 《Journal of Radioanalytical and Nuclear Chemistry》2010,286(2):335-340
The Nuclear and Technological Institute (ITN) has the legal responsibility to carry out the environmental radiological monitoring at a national level. This survey was planned to provide relevant information on radioactivity levels in different components of the ecosystem. In what concerns the terrestrial environment the evaluation of the 90Sr activity concentrations in foodstuffs has been performed using a method based on the separation of 90Sr by extraction chromatography and beta determination by liquid scintillation counting (LSC) technique. The trials were carried out using 7 g of ash samples and 3 g of commercial Sr-resin (Eichrom). Validation trials were also performed using 90Sr spiked samples. The chemical yields were determined by gravimetric method, after the addition of stable strontium to the foodstuffs. The 90Sr activity concentrations in complete meals, meat and vegetables were determined after 90Y ingrowths in the region 12–862 keV, using the Tri-Carb 3170 TR/SL scintillation counter in normal mode and a counting time of 120 min. The results obtained were low and of the same order of magnitude of those reported by other European countries. 相似文献
966.
Francisco O.N. da Silva Elis C.C. Gomes Thiago dos S. Francisco Alda K.M. Holanda Izaura C.N. Digenes Eduardo H.S. de Sousa Luiz G.F. Lopes Elisane Longhinotti 《Polyhedron》2010,29(18):251-3354
The reaction of [Ru(bpy)2Cl2] and Na2[Fe(CN)4(dmso)2] complexes with isonicotinic acid immobilized on silica spheres (Si-ATPS-ISN) followed by a NO bubbling produced Si-ATPS-ISN-[Ru(bpy)2(NO)] (system I) and Si-ATPS-ISN-[Fe(CN)4(NO)] (system II). The characterization of these systems was carried out by UV–Vis, FTIR spectroscopy and electrochemical techniques. As judged by the FTIR data, the nitric oxide ligand has an NO+ character in both systems (ν(NO+): 1938 cm−1). The NO release, which was monitored by means of FTIR, electrochemistry, and NO sensor electrode, was observed for both systems upon white light irradiation and chemical reduction by cysteine. These results indicated that the system (II) presents a higher potential for controlled NO release. The characterization (FTIR and UV–Vis) of the systems after the NO release suggested the formation of the aqua systems ATPS-ISN-[Ru(bpy)2(OH2)] and ATPS-ISN-[Ru(bpy)2(OH2)]. 相似文献
967.
Gas‐phase fragmentation of γ‐lactone derivatives by electrospray ionization tandem mass spectrometry
Antonio E. M. Crotti Erika S. Bronze‐Uhle Paulo G. B. D. Nascimento Paulo M. Donate Sérgio E. Galembeck Ricardo Vessecchi Norberto P. Lopes 《Journal of mass spectrometry : JMS》2009,44(12):1733-1741
Fragmentation reactions of β‐hydroxymethyl‐, β‐acetoxymethyl‐ and β‐benzyloxymethyl‐butenolides and the corresponding γ‐butyrolactones were investigated by electrospray ionization tandem mass spectrometry (ESI‐MS/MS) using collision‐induced dissociation (CID). This study revealed that loss of H2O [M + H ?18]+ is the main fragmentation process for β‐hydroxymethylbutenolide (1) and β‐hydroxymethyl‐γ‐butyrolactone (2). Loss of ketene ([M + H ?42]+) is the major fragmentation process for protonated β‐acetoxymethyl‐γ‐butyrolactone (4), but not for β‐acetoxymethylbutenolide (3). The benzyl cation (m/z 91) is the major ion in the ESI‐MS/MS spectra of β‐benzyloxymethylbutenolide (5) and β‐benzyloxymethyl‐γ‐butyrolactone (6). The different side chain at the β‐position and the double bond presence afforded some product ions that can be important for the structural identification of each compound. The energetic aspects involved in the protonation and gas‐phase fragmentation processes were interpreted on the basis of thermochemical data obtained by computational quantum chemistry. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
968.
A. O. Lopes E. R. Oliveira D. Smania 《Bulletin of the Brazilian Mathematical Society》2012,43(3):467-512
We consider a piecewise analytic real expanding map f: [0, 1] ?? [0, 1] of degree d which preserves orientation, and a real analytic positive potential g: [0, 1] ?? ?. We assume the map and the potential have a complex analytic extension to a neighborhood of the interval in the complex plane. We also assume log g is well defined for this extension. It is known in Complex Dynamics that under the above hypothesis, for the given potential ?? log g, where ?? is a real constant, there exists a real analytic eigenfunction ? ?? defined on [0, 1] (with a complex analytic extension) for the Ruelle operator of ?? log g. Under some assumptions we show that $\frac{1} {\beta }\log \varphi _\beta$ converges and is a piecewise analytic calibrated subaction. Our theory can be applied when log g(x) = ?log f??(x). In that case we relate the involution kernel to the so called scaling function. 相似文献
969.
G.Z. dos Santos Lima K.C. IaroszA.M. Batista I.L. CaldasZ.O. Guimarães-Filho R.L. VianaS.R. Lopes I.C. NascimentoYu.K. Kuznetsov 《Physics letters. A》2012,376(5):753-757
We analyze long-range time correlations and self-similar characteristics of the electrostatic turbulence at the plasma edge and scrape-off layer in the Tokamak Chauffage Alfvén Brésillien (TCABR), with low and high Magnetohydrodynamics (MHD) activity. We find evidence of self-organized criticality (SOC), mainly in the region near the tokamak limiter. Comparative analyses of data before and during the MHD activity reveals that during the high MHD activity the Hurst parameter decreases. Finally, we present a cellular automaton whose parameters are adjusted to simulate the analyzed turbulence SOC change with the MHD activity variation. 相似文献
970.
We analyze several problems of Optimal Transport Theory in the setting of Ergodic Theory. In a certain class of problems we consider questions in Ergodic Transport which are generalizations of the ones in Ergodic Optimization. Another class of problems is the following: suppose ?? is the shift acting on Bernoulli space X={1,2,??,d}?, and, consider a fixed continuous cost function c:X×X???. Denote by ?? the set of all Borel probabilities ?? on X×X, such that, both its x and y marginals are ??-invariant probabilities. We are interested in the optimal plan ?? which minimizes ??c? d?? among the probabilities in ??. We show, among other things, the analogous Kantorovich Duality Theorem. We also analyze uniqueness of the optimal plan under generic assumptions on c. We investigate the existence of a dual pair of Lipschitz functions which realizes the present dual Kantorovich problem under the assumption that the cost is Lipschitz continuous. For continuous costs c the corresponding results in the Classical Transport Theory and in Ergodic Transport Theory can be, eventually, different. We also consider the problem of approximating the optimal plan ?? by convex combinations of plans such that the support projects in periodic orbits. 相似文献