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31.
Functionalized 5‐(arylselanyl)‐2‐(arylsulfanyl)benzoates were prepared by [3+3] cyclocondensation of 3‐(arylsulfanyl)‐1‐(silyloxy)buta‐1,3‐dienes with 2‐(arylselanyl)‐3‐(silyloxy)‐alk‐2‐en‐1‐ones. 相似文献
32.
Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describe the design and implementation of PAPER, an open‐source implementation of Gaussian molecular shape overlay for NVIDIA GPUs. We demonstrate one to two order‐of‐magnitude speedups on high‐end commodity GPU hardware relative to a reference CPU implementation of the shape overlay algorithm and speedups of over one order of magnitude relative to the commercial OpenEye ROCS package. In addition, we describe errors incurred by approximations used in common implementations of the algorithm. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献
33.
Se96Sn4 chalcogenide glass was prepared by melt quenching technique and exposed, at room temperature, to different doses of 4, 8, 12, 24 and 33 kGy of high-energy 60Co gamma irradiation. Differential scanning calorimeter (DSC) was used under non-isothermal condition to determine the glass transition temperature Tg, onset Tc and peak Tp temperatures of crystallization, of un-irradiated and γ-irradiated samples, at four different heating rates. The variation of Tg with heating rates was utilized to calculate the glass transition activation energy Et for un-irradiated and γ-irradiated glass, using the methods suggested by Kissinger and Moynihan. Based on the obtained values of the characteristic temperatures Tg, Tc and Tp, thermal stability was monitored through the calculation of the S parameter and the crystallization rate factor 〈Kp〉 for irradiated and un-irradiated glass. Results reveal that, as γ-dose increases Tg increases up to 12 kGy then decreases at higher doses but remains more than that of un-irradiated glass. Meanwhile, both Et and 〈Kp〉 attain their minimum values at the same dose of 12 kGy and the glass is thermally stable at this particular dose. 相似文献
34.
Attenborough K Bashir I Taherzadeh S 《The Journal of the Acoustical Society of America》2011,129(5):2806-2819
Many models for the acoustical properties of rigid-porous media require knowledge of parameter values that are not available for outdoor ground surfaces. The relationship used between tortuosity and porosity for stacked spheres results in five characteristic impedance models that require not more than two adjustable parameters. These models and hard-backed-layer versions are considered further through numerical fitting of 42 short range level difference spectra measured over various ground surfaces. For all but eight sites, slit-pore, phenomenological and variable porosity models yield lower fitting errors than those given by the widely used one-parameter semi-empirical model. Data for 12 of 26 grassland sites and for three beech wood sites are fitted better by hard-backed-layer models. Parameter values obtained by fitting slit-pore and phenomenological models to data for relatively low flow resistivity grounds, such as forest floors, porous asphalt, and gravel, are consistent with values that have been obtained non-acoustically. Three impedance models yield reasonable fits to a narrow band excess attenuation spectrum measured at short range over railway ballast but, if extended reaction is taken into account, the hard-backed-layer version of the slit-pore model gives the most reasonable parameter values. 相似文献
35.
We study the coupling of a tetraquark system to an exchanged meson-meson channel, using a pure gluonic theory based four-quark
potential matrix model which is known to fit well a large number of data points for lattice simulations of different geometries of a four-quark
system. We find that if this minimal-area-based potential matrix replaces the earlier used simple Gaussian form for the gluon
field overlap factor f in its off-diagonal terms, the resulting T -matrix and phase shifts develop an angle dependence whose partial-wave analysis reveals D wave and higher angular-momentum components in it. In addition to the obvious implications of this result for the meson-meson
scattering, this new feature indicates the possibility of orbital excitations influencing properties of meson-meson molecules
through a polarization potential. We have used a formalism of the resonating group method, treated kinetic energy and overlap
matrices on model of the potential matrix, but decoupled the resulting complicated integral equations through the Born approximation.
In this exploratory study we have used a quadratic confinement and not included the spin dependence; we also used the approximation
of equal constituent quark masses. 相似文献
36.
Mousa M.A. Imran 《Physica B: Condensed Matter》2011,406(3):482-487
Crystallization and glass transition kinetics of Se70−xGa30Inx (x=5, 10, 15, and 20) semiconducting chalcogenide glasses were studied under non-isothermal condition using a Differential Scanning Calorimeter (DSC). DSC thermograms of the samples were recorded at four different heating rates 5, 10, 15, and 20 K/min. The variation of the glass transition temperature (Tg) with the heating rate (β) was used to calculate the glass transition activation energy (Et) using two different models. Meanwhile, the variation of the peak temperature of crystallization (Tp) with β was utilized to deduce the crystallization activation energy (Ec) using Kissinger, Augis-Bennet, and Takhor models. Results reveal that Et decreases with increasing In content, while both Tg and Ec exhibit the opposite behavior, and the crystal growth occurs in one dimension. The variation of these thermal parameters with the average coordination number <Z> was also discussed, and the results were interpreted in terms of the type of bonding that In makes with Se. Assessment of thermal stability and glass forming ability (GFA) was carried out on the basis of some quantitative criteria and the results indicate that thermal stability is enhanced while the crystallization rate is reduced with the addition of In to Se-Ga glass. 相似文献
37.
Mousa M.A. Imran 《Physica B: Condensed Matter》2011,406(22):4289-4295
Results of crystallization kinetics, viscosity, specific heat, thermal stability, and glass forming ability of Se85−xSb15Snx (x=10, 11, 12.5, and 13) chalcogenide glasses, using differential scanning calorimeter (DSC), under non-isothermal condition have been reported and discussed. The variation of the peak temperature of crystallization Tp with the heating rate β has been used to investigate the growth kinetics using Kissinger, Takhor, and Augis-Bennet models. The activation energy of crystallization Ec has been found to increase with Sn content and the crystal growth occurs in one dimension. The increasing trend of Ec is interpreted in terms of enhancement of the degree of cross-linking due to the formation of SnSe4/2 structural units of energies higher than that of Se-Se and Se-Sb bond energies. The viscosity η against 1/T curves has also been drawn and indicated that the atoms of ternary Se-Sb-Sn glasses required more energy, with the addition of Sn, to complete the transformation from amorphous to crystalline state. The demand for thermal stability has been ensured through the calculations of the enthalpy released ΔHc during the crystallization process and S-parameter, while the obtained values of the reduced glass transition temperature Trg and Hurby number HR have been used to estimate the glass forming ability (GFA). Results reveal that, both thermal stability and GFA enhanced with increasing Sn content and the studied samples were prepared from strong glass-forming liquids. The obtained values for the specific heat difference ΔCp, between the equilibrium liquid and the glass, have been found to decrease with increasing Sn content and are in support of the results of thermal stability and GFA. 相似文献
38.
Vural E. Kafadar 《Physica B: Condensed Matter》2011,406(3):537-540
The dosimetric characteristics of many TL materials are influenced by changes in location, size and shape of the glow curves due to changes in the heating rate. In this study, the effect of heating rate on the integrated peak areas of CaF2:Dy (TLD-200), CaF2:Tm (TLD-300) and CaF2:Mn (TLD-400) crystals have been investigated after β-irradiation. It was observed that the peak temperatures of all peaks shifted to the high temperature sides and the integrated peak areas decrease as the heating rate increases due to thermal quenching, whose efficiency increases as temperature increases. 相似文献
39.
Imran Murtaza Ibrahim Qazi Khasan S. Karimov Muhammad H. Sayyad 《Physica B: Condensed Matter》2011,406(3):533-536
We use experimental results of direct current and low signal impedance spectroscopy to investigate the conduction mechanism in organic semiconductor ZnPc. The experimental results demonstrate an increase in current and holes mobility by the introduction of a thin MoO3 film at the ITO/ZnPc interface. This significantly improves the device performance. The improvement is explained in terms of the reduction in the effective barrier for charge transfer from ZnPc to ITO. 相似文献
40.
Saba NAZ Muhammad SALMAN Usman ALI Imran JAVAID Syed Ahtsham-ul-Haq BOKHARY 《数学学报(英文版)》2014,30(7):1145-1160
In this paper,we consider the family of generalized Petersen graphs P(n,4).We prove that the metric dimension of P(n,4) is 3 when n ≡ 0(mod 4),and is 4 when n = 4k + 3(k is even).For n ≡ 1,2(mod 4) and n = 4k + 3(k is odd),we prove that the metric dimension of P(n,4) is bounded above by 4.This shows that each graph of the family of generalized Petersen graphs P(n,4)has constant metric dimension. 相似文献