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21.
22.
Marilena?Munteanu 《Bulletin of the Brazilian Mathematical Society》2007,38(1):39-50
In this paper we propose a technique of approximation for the generalized Riemann-Stieltjes integral and we found an analogue
for Newton-Cotes formulas in the case n = 2 and n = 3.
*Beneficiary of a Socrates fellowship at the Department of Mathematics, University of Study of Cagliari, Via Ospedale, n.
72, Cagliari, 09124, Italy, in the period February – July 2002. 相似文献
23.
24.
Ivana Defrenza Alessia Catalano Alessia Carocci Antonio Carrieri Marilena Muraglia Antonio Rosato Filomena Corbo Carlo Franchini 《Journal of heterocyclic chemistry》2015,52(6):1705-1712
Starting from 2‐amino‐1,3‐mercaptobenzothiazoles recently reported ( 1a , 1b , 1c , 1d , 1e , 1f , 1g , 1h ), a series of the corresponding 2‐mercapto‐1,3‐benzothiazole isosters ( 2a , 2b , 2c , 2d , 2e , 2f , 2g , 2h ) were screened for their in vitro antibacterial and antifungal activities. Results underline that the presence of the mercapto moiety at the 2‐position of the heterocyclic nucleus is crucial for activity against bacteria. The biological screening against Candida spp. identified commercial 2f as the most promising compound as antifungal against Candida albicans and tropicalis. Molecular modeling studies supported these results. Then, to enlarge structure‐activity relationship (SAR) studies on series 1 , newly synthesized compounds ( 1k , 1l , 1m , 1n , 1o , 1p ) were reported. All the compounds belonging to this series and bearing a bulky substituent at the 6‐position of the aryl moiety showed high antifungal activity. 相似文献
25.
Magnetic properties of new d-f cyanido-bridged 1D assemblies [RE(pzam)(3)(H(2)O)W(CN)(8)]·H(2)O (RE(III) = Gd, 1, Tb, 2, Dy, 3; pzam = pyrazine-2-carboxamide) were studied by temperature- and field-dependent magnetization measurements. No evidence for 3D interchain magnetic ordering is found above 2 K. Multiconfiguration ab initio calculations and subsequent modeling afforded simulation of the weak zero-field splitting effect in 1 and discussion of magnetic anisotropy in the f units of compounds 2 and 3. A semiquantitative corroboration with the experimental magnetic measurements is presented, performing the simulation of magnetic susceptibility vs temperature and magnetization vs field variation. The association into molecular and supramolecular architectures is analyzed by means of energy decomposition subsequent to the DFT calculations on idealized molecular models extracted from the experimental chain structure. 相似文献
26.
Corneliu I. Oprea Fanica Cimpoesu Petre Panait Bogdan Frecuş Marilena Ferbinteanu Mihai A. Gîrţu 《Theoretical chemistry accounts》2011,129(6):847-857
We report the first band structure calculations of the quasi-one-dimensional [MnTPP][TCNE] compounds (TPP = meso-tetraphenylporphyrinato, TCNE = tetracyanoethylene), based on Density Functional Theory (DFT) methods, in order to interpret
the magnetic ordering in these prototypic systems. We compare and contrast the results of broken-symmetry DFT calculations
for extended systems, with periodic boundary conditions, and for finite systems, magnetic dimers modeling the actual molecular
magnets. By varying systematically the main angles, we are able to determine the geometry dependence of the exchange interaction.
Structure–properties correlations in these charge-transfer salts reveal the determinant role of the Mn-(N≡C)TCNE bond angle on the strength of the ferrimagnetic coupling between the S
1 = 2 spin located on the MnIII-porphyrin donor and the S
2 = 1/2 spin positioned on the cyanocarbon acceptor. When the Mn-(N≡C)TCNE angle is decreased, the intrachain magnetic coupling strengthens, correlated with the increase in the dz2 - p* d_{{z^{2} }} - \pi * orbital overlap. The exchange coupling constants resulting from DFT calculations of extended systems, with periodic boundary
conditions, were found to be consistent with those obtained for the dimers, but systematically smaller. The exchange constants
vary strongly with the functional used, hybrid functionals such as B3LYP leading to results that better correlate with the
experimental mean-field critical temperatures. The coupling constant varies significantly with the type of broken-symmetry
approach, depending on the overlap between magnetic orbitals, but weakly on the basis set once polarization effects are included.
The electronic structure calculations for the extended systems provide a density of states consistent with the energy spectrum
of the corresponding dimer, allowing for an intuitive explanation of the intrachain ferrimagnetic ordering. 相似文献
27.
Analysis of sheet metal formability through isotropic and kinematic hardening models 总被引:1,自引:0,他引:1
Marilena C. Butuc Cristian Teodosiu Frédéric Barlat José J. Gracio 《European Journal of Mechanics - A/Solids》2011,30(4):532-546
The present paper aims at analysing the sheet metal formability through several isotropic and kinematic hardening models. Specifically, a special attention is paid to the physically-based hardening model of Teodosiu and Hu (1995), which accounts for the anisotropic work-hardening induced by the microstructural evolution at large strains, as well as to some more conventional hardening models, including the isotropic Swift strain-hardening power law, and the Voce saturation strain-hardening law, combined with a non-linear kinematic hardening described by the Armstrong–Frederick law. The onset of localized necking is simulated by an advanced sheet metal forming limit model which connects, through the Marciniak–Kuczinsky analysis, the hardening models with the anisotropic yield criterion Yld2000-2d (Barlat et al., 2003). Both linear and complex strain paths are taken into account. The selected material is a DC06 steel sheet. The validity of each model is assessed by comparing the predicted forming limits with experimental results carefully obtained on this steel. The origin of discrepancy in the predicted results using different hardening models is thoroughly analyzed. 相似文献
28.
1-Substituted isatins are transformed into indole derivatives by means of ethyl chloroacetate. In fact, under the conditions of the Darzens reaction they give two glycidic ester isomers 4 and 5 which, by hydrolysis in alkaline medium, undergo a transposition to indole-2,3-dicarboxylic acids 2 together with minor amounts of indole-3-carboxylic acids 3 . From isatin itself, 2,3-dicarboxyindole-1-acetic acid ( 6 ) was obtained. 相似文献
29.
In this paper, we present new approaches computing the rank and the null space of the (m
n + p)×(n + p) generalized Sylvester matrix of (m + 1) polynomials of maximal degrees n,p. We introduce an algorithm which handles directly a modification of the generalized Sylvester matrix, computing efficiently
its rank and null space and replacing n by log
2
n in the required complexity of the classical methods. We propose also a modification of the Gauss-Jordan factorization method
applied to the appropriately modified Sylvester matrix of two polynomials for computing simultaneously its rank and null space.
The methods can work numerically and symbolically as well and are compared in respect of their error analysis, complexity
and efficiency. Applications where the computation of the null space of the generalized Sylvester matrix is required, are
also given. 相似文献
30.
Cristiana Lofrumento Marilena Ricci Elena Platania Maurizio Becucci Emilio Castellucci 《Journal of Raman spectroscopy : JRS》2013,44(1):47-54
Micro‐Raman spectroscopy has been widely employed in the last few years for the study of artworks, allowing for the characterization of a high class of pictorial materials. However, the detection of organic dyes by conventional Raman spectroscopy is quite difficult, due to the high fluorescence provided by these compounds. Recently, remarkable improvements have been achieved by the introduction of the surface enhanced Raman spectroscopy (SERS) technique for the analysis of organic dyes. In the present work, a new method is presented, based on the use of a SERS probe made of agar‐agar coupled with silver nanoparticles, for a non‐destructive and minimally invasive micro‐extraction of dyes from textiles. Ag‐agar gel has been tested first on textile mock‐ups dyed with alizarin, purpurin and carminic acid. SERS measurements have been performed adopting laser light excitations at 514.5 and 785 nm of a micro‐Raman setup. Highly structured SERS band intensities have been obtained. After having verified the safety of the method by colorimetric, X‐ray fluorescence and attenuated total reflectance Fourier transform infrared techniques, a real case, a pre‐Columbian piece of textile, have been investigated by Ag‐agar gel. This cutting‐edge method offers new possibilities for a sensitive and non‐destructive analysis of fluorescent materials. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献