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21.
Ibon Alkorta Fernando Blanco Pere M. Deyà José Elguero Carolina Estarellas Antonio Frontera David Quiñonero 《Theoretical chemistry accounts》2010,126(1-2):1-14
This review covers two aspects concerning cooperativity in multiple weak bonds: a summary of literature results and a theoretical study of a complete series of model complexes. All the 15 combination of five weak bonds were explored: hydrogen bonds, hydric bonds, dihydrogen bonds, halogen bonds and ion–π interactions. Since in several cases there were no examples reported, a systematic exploration has been carried out on simple models at the MP2/aug-cc-pVTZ level. The results thus obtained have been analyzed using the atoms in molecules methodology. 相似文献
22.
Control of crystalline phases in magnetic Fe nanoparticles inserted inside a matrix of porous carbon
M.P. Fernández D.S. Schmool A.S. Silva M. Sevilla A.B. Fuertes P. Gorria J.A. Blanco 《Journal of magnetism and magnetic materials》2010,322(9-12):1300-1303
Two magnetic composites made up of Fe nanoparticles (Fe-NPs) embedded in a porous amorphous carbon matrix are presented. One of the samples, Fe-S-AC, was obtained with the aid of sucrose and the other, Fe-AC, in the absence of this substance. The XRD patterns show Bragg diffraction peaks associated with α-Fe and γ-Fe crystalline phases in the Fe-AC sample, while only peaks corresponding to the α-Fe phase are observed for Fe-S-AC powders. The Fe-NPs exhibit broad particle-size distributions for both samples, 5–50 nm for Fe-AC, whereas two populations (2–8 and 10–70 nm) for the Fe-S-AC composite are found. This fact gives rise to poorly defined blocking temperatures, as it can be deduced from the broad maxima observed in MZFC(T) variations. In addition, M(H) curves for both Fe-AC and Fe-S-AC samples reveal the existence of exchange-bias effect for T<60 K, probably due to a magnetic coupling within a core/shell structure of the Fe-NPs, although this effect was observed to be less significant for Fe-S-AC. 相似文献
23.
M. C. Fuss A. Mu?oz J. C. Oller F. Blanco P. Lim?o-Vieira A. Williart C. Huerga M. Téllez G. García 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2010,60(1):203-208
In this study, an electron-tracking Monte Carlo algorithm developed by us is combined with established photon transport models in order to simulate all primary and secondary particle interactions in water for incident photon radiation. As input parameters for secondary electron interactions, electron scattering cross sections by water molecules and experimental energy loss spectra are used. With this simulation, the resulting energy deposition can be modelled at the molecular level, yielding detailed information about localization and type of single collision events. The experimental emission spectrum of I-125 seeds, as used for radiotherapy of different tumours, was used for studying the energy deposition in water when irradiating with this radionuclide. 相似文献
24.
Santos Alexandre F. Aguado Roberto Corazza Marcos L. Tarrs Quim Sanchez-Salvador Jose-Luis Blanco Angeles Negro Carlos Delgado-Aguilar Marc 《Cellulose (London, England)》2022,29(10):5609-5622
Cellulose - In this work a wide sample analysis, under similar conditions, has been carried out and a calibration strategy based on a careful selection of input variables combined with sensitivity... 相似文献
25.
Trapping Copper Phthalocyanine in a Silica Sono-Xerogel 总被引:1,自引:0,他引:1
R. Litrán E. Blanco M. Ramírez-del-solar L. Esquivias 《Journal of Sol-Gel Science and Technology》1997,8(1-3):985-990
A copper phthalocyanine (CuPc) has been encapsulated in silica. The trapping effects were studied comparing the UV-Vis absorption
spectra of some CuPc solutions and composites prepared under different conditions. The trapped organic molecules’ stability
was monitored during the gelation and drying processes. Leachability test have been carried out with the aim of checking the
trapping efficiency. Hydrolysis water of pH=2 and a molar ratioR
w
=6 mol acid H2O/mol TMOS leads to a higher CuPc stacking angle homogeneity. The increase of Pc induces a narrower mesopore distribution
and helps the stabilization of the composite. 相似文献
26.
L. J. Yamí n S. E. Blanco J. M. Luco F. H. Ferretti 《Journal of Molecular Structure》1997,390(1-3):209-215
The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The EE, ΔHf and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate. 相似文献
27.
Castro Jorge Fernández Francisco Olivares Felipe Berríos Cristhian Garrido-Ramírez Elizabeth Blanco Elodie Escalona Néstor Aspée Alexis Barrías Pablo Ureta-Zañartu M. Soledad 《Journal of Solid State Electrochemistry》2021,25(1):117-131
Journal of Solid State Electrochemistry - 2,4,6-trichlorophenol (TCP) is a persistent pollutant introduced in water by industrial processes and pesticides. We have studied the electrooxidation of... 相似文献
28.
Javier Tejera Daphne Hermosilla Antonio Gasc Carlos Negro ngeles Blanco 《Molecules (Basel, Switzerland)》2021,26(21)
This study focused on the reduction of the treatment cost of mature landfill leachate (LL) by enhancing the coagulation pre-treatment before a UVA-LED photo-Fenton process. A more efficient advanced coagulation pretreatment was designed by combining conventional coagulation (CC) and electro-coagulation (EC). Regardless of the order in which the two coagulations were applied, the combination achieved more than 73% color removal, 80% COD removal, and 27% SUVA removal. However, the coagulation order had a great influence on both final pH and total dissolved iron, which were key parameters for the UVA-LED photo-Fenton post-treatment. CC (pH = 5; 2 g L−1 of FeCl36H2O) followed by EC (pH = 5; 10 mA cm−2) resulted in a pH of 6.4 and 100 mg L−1 of dissolved iron, whereas EC (pH = 4; 10 mA cm−2) followed by CC (pH = 6; 1 g L−1 FeCl36H2O) led to a final pH of 3.4 and 210 mg L−1 dissolved iron. This last combination was therefore considered better for the posterior photo-Fenton treatment. Results at the best cost-efficient [H2O2]:COD ratio of 1.063 showed a high treatment efficiency, namely the removal of 99% of the color, 89% of the COD, and 60% of the SUVA. Conductivity was reduced by 17%, and biodegradability increased to BOD5:COD = 0.40. With this proposed treatment, a final COD of only 453 mg O2 L−1 was obtained at a treatment cost of EUR 3.42 kg COD−1. 相似文献
29.
Blanco JM Caamaño O Fernández F Rodríguez-Borges JE Balzarini J de Clercq E 《Chemical & pharmaceutical bulletin》2003,51(9):1060-1063
Six new carbocyclic nucleosides were prepared by constructing a purine base (in compounds 9-11) or pyrimidine base (in 6-8) on the amino groups of (+/-)-(1 beta,2 alpha,4 beta)-4-amino-1,2-cyclopentanedimethanol (4) and (+/-)-(1 beta,3 alpha,4 beta)-4-amino-1,3-cyclopentanedimethanol (5), and their activities against a variety of viruses and tumour cell lines were determined. 相似文献
30.
Theophylline(1,3-dimethylxanthine), dyphylline [7-(2,3-dihydroxypropyl)theophylline] and proxyphylline [7-(beta-hydroxypropyl)theophylline] are three bronchodilators administered jointly in a single pharmaceutical preparation used against asthma. A micellar electrokinetic chromatography (MEKC) method for their resolution using a background electrolyte consisting of 20 mM tetraborate at pH 8.5 and 100 mM sodium dodecyl sulfate is proposed. The method was used to determine the three active principles in a pharmaceutical preparation. The small amount of sample required and the expeditiousness of the procedure allow content uniformity to be determined in individual tablets. The values of the validation parameters for the method (viz. selectivity, linearity, accuracy, precision, limit of detection, limit of quantitation and robustness) are reported. A complete factor design (2(3)x2) including pH, the surfactant concentration and the ionic strength of the background electrolyte as factors was used to estimate robustness. Based on the results, the method is robust enough for quantitation purposes. 相似文献