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141.
To realize the effects of the pyridyl group on the stability, multiplicity, and geometry of isomeric pyridylcarbenes and their heavier Si and Ge analogues, a theoretical study was performed at B3LYP/6-311++G(d,p)//B3LYP/6-31G(d). The behavior of nitrogen atom was totally different in each multiplicity (singlet and triplet), structural isomer (ortho-, meta-, and para-), and divalent center (C, Si, and Ge). All pyridylcarbenes have triplet ground states, while the stable silylene and germylene analogues are singlet. The pyridyl group stabilizes both singlet and triplet states divalent centers with more pronounced effects on the singlet states in the order: carbene>germylene>silylene. While all planar species benefit from common π–p conjugative interaction of the pyridyl ring, in the ortho-isomers of 2-pyridylsilylene and 2-pyridylgermylene there is another interaction, n–p, that leads to two stable non-planar conformers. This finding is confirmed by NBO charges, calculated UV–vis spectra, philicity indices (N and ω), and isodesmic reactions. 相似文献
142.
Neshati V Matin MM Bahrami AR Iranshahi M Rassouli FB Saeinasab M 《Natural product research》2012,26(18):1724-1727
Despite widespread application of cisplatin in treatment of transitional cell carcinomas, its efficiency is far from satisfactory due to acquired drug resistance. The present study was carried out to estimate the effects of conferone, a sesquiterpene-coumarin isolated from Ferula badrakema, on increasing cisplatin cytotoxicity in 5637 cells. In order to determine conferone effects, 5637 cells were cultured in the presence of different concentrations of conferone and cisplatin in combination. The cytotoxicity and DNA damaging effects were then studied using MTT and comet assays, respectively. The results revealed that 24?h after the combination of 1?μg?mL?1 cisplatin with 32?μg?mL?1 conferone, the cytotoxicity of cisplatin was increased by 36.76%, and comet assay analyses showed that conferone could enhance the DNA damaging effects of cisplatin by 41%. 相似文献
143.
The critical point (Kc) of the two-layer Ising model on the Kagome lattice has been calculated with a high precision, using the probabilistic cellular automata with the Glauber algorithm. The critical point is calculated for different values of the inter- and intra-layer couplings (K1≠K2≠K3≠Kz), where K1, K2 and K3 are the nearest-neighbor interactions within each layer in the 1, 2 and 3 directions, respectively, and Kz is the intralayer coupling. A general ansatz equation for the critical point is given as a function of the inter- and intra-layer interactions, ξ=K3/K1,σ=K2/K1 and ω=Kz/K1 for the one- and two-layer Ising models on the Kagome lattice. 相似文献
144.
Lili Zhang Mehrdad Negahban 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》2012,63(6):1143-1176
We study the theory of propagation of infinitesimal thermo-mechanical waves in a special class of nonlinear viscoelastic materials under homogeneous and inhomogeneous finite static and time-varying deformations. These results are based on a thermodynamically consistent finite-deformation nonlinear viscoelastic model that reduces to a general linear viscoelastic model of integral form. On a thermo-mechanically deforming body, we impose a thermo-mechanical perturbation history and obtain the equations to solve for the perturbation parameters from the constitutive model and the balance laws. We use these equations to study the characteristics of different perturbations. We develop the special equations for both time-harmonic and time-damping plane waves for homogeneous pre-loads. 相似文献
145.
Amir A. Mehrdad Sharif Ali M. Astaraki Parviz Aberoomand Azar Saeed Abedini Khorrami Shahram Moradi 《Arabian Journal of Chemistry》2012,5(1):41-44
The effect of NaCl and Na2SO4 concentrations in aqueous phase on the phase inversion temperature (PIT) in nanoemulsions of water/Brij30/n-hexadecane system has been studied separately, and then compared. The variation of conductivity with temperature was measured by Cyber Scan PC510 conductivity meter for emulsions with 20 wt% hexadecane and 8 wt% Brij30 concentration and different concentrations of NaCl and Na2SO4 in aqueous phase. The results showed that with increasing concentrations of NaCl and Na2SO4 in aqueous phase, the PIT of nanoemulsions decreases. The effect of the elevation of concentration on the decrease of PIT was more for Na2SO4 in aqueous phase than NaCl with equal concentrations. 相似文献
146.
Mehrdad Pourayoubi Marek Ne
as Monireh Negari 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(2):o51-o56
In the hydrogen‐bond patterns of phenyl bis(2‐chlorobenzylamido)phosphinate, C20H19Cl2N2O2P, (I), and N,N′‐bis(2‐chlorobenzyl)‐N′′‐(2,2,2‐trifluoroacetyl)phosphoric triamide, C16H15Cl2F3N3O2P, (II), the O atoms of the related phosphoryl groups act as double H‐atom acceptors, so that the P=O...(H—N)2 hydrogen bond in (I) and the P=O...(H—Namide)2 and C=O...H—NC(O)NHP(O) hydrogen bonds in (II) are responsible for the aggregation of the molecules in the crystal packing. The presence of a double H‐atom acceptor centre is a result of the involvement of a greater number of H‐atom donor sites with a smaller number of H‐atom acceptor sites in the hydrogen‐bonding interactions. This article also reviews structures having a P(O)NH group, with the aim of finding similar three‐centre hydrogen bonds in the packing of phosphoramidate compounds. This analysis shows that the factors affecting the preference of the above‐mentioned O atom to act as a double H‐atom acceptor are: (i) a higher number of H‐atom donor sites relative to H‐atom acceptor centres in molecules with P(=O)(NH)3, (N)P(=O)(NH)2, C(=O)NHP(=O)(NH)2 and (NH)2P(=O)OP(=O)(NH)2 groups, and (ii) the remarkable H‐atom acceptability of this atom relative to the other acceptor centre(s) in molecules containing an OP(=O)(NH)2 group, with the explanation that the N atom bound to the P atom in almost all of the structures found does not take part in hydrogen bonding as an acceptor. Moreover, the differences in the H‐atom acceptability of the phosphoryl O atom relative to the O atom of the alkoxy or phenoxy groups in amidophosphoric acid esters may be illustrated by considering the molecular packing of compounds having (O)2P(=O)(NH) and (O)P(=O)(NH)(N)groups, in which the unique N—H unit in the above‐mentioned molecules almost always selects the phosphoryl O atom as a partner in forming hydrogen‐bond interactions. The P atoms in (I) and (II) are in tetrahedral coordination environments, and the phosphoryl and carbonyl groups in (II) are anti with respect to each other (the P and C groups are separated by one N atom). In the crystal structures of (I) and (II), adjacent molecules are linked via the above‐mentioned hydrogen bonds into a linear arrangement parallel to [100] in both cases, in (I) by forming R22(8) rings and in (II) through a combination of R22(10) and R21(6) rings. 相似文献
147.
Ch. Mtshali D. Hamidi T. Kerdja P. Buah Bassuah H. Haneda M. Maaza 《Optics Communications》2012,285(15):3272-3275
Laser beam deflectometry was used to follow the growth dynamic of C60 nanorods via an interfacial diffusion and self-assembly phenomenon. The deduced average value of the interfacial diffusion coefficient Dint from the refractive index gradient was found to be of the order of 3.32 10? 6 m2/s. 相似文献
148.
M. Maaza B. D. Ngom S. Khamlich J. B. Kana Kana P. Sibuyi D. Hamidi S. Ekambaram 《Journal of nanoparticle research》2012,14(2):714
The possibility of synthesizing binary oxides nanoparticles in a nano-scaled form by laser liquid solid interaction using
a NdYAG “1.064 μm” as an irradiating laser source is reported. The case of MoO3−δ is emphasized. Furthermore, it is demonstrated that the Mo–O electronic valence can be controlled through the coupling effects
of oxygen enriched nature of the used coating liquid layer, namely pure H2O or H2O2 and the laser beam fluence. Dark blue hydrated molybdic pentoxide Mo2O5·xH2O and yellow molybdenum trioxide MoO3 nano-suspensions were reproducibly synthesized with hydrogen peroxide and water, respectively, at a relatively high ablation
rate. The average size of the molybdenum trioxide nanoparticles was about <ϕ>~8 nm, slightly larger than the molybdic pentoxide
ones “<ϕ>~6.2 nm”. 相似文献
149.
Mehrdad Lakestani Mehdi Dehghan 《Numerical Methods for Partial Differential Equations》2009,25(2):418-429
In this article a numerical technique is presented for the solution of Fokker‐Planck equation. This method uses the cubic B‐spline scaling functions. The method consists of expanding the required approximate solution as the elements of cubic B‐spline scaling function. Using the operational matrix of derivative, the problem will be reduced to a set of algebraic equations. Some numerical examples are included to demonstrate the validity and applicability of the technique. The method is easy to implement and produces very accurate results. © 2008 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2009 相似文献
150.