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191.
Zahra Shariatinia Mauricio F. Erben Carlos O. Della Védova Majid Abdous Saman Azodi 《Structural chemistry》2011,22(6):1347-1352
Intermolecular interactions between α-, β-glucose, and methacrylic acid (MAA) have been investigated. Twenty-two possible
conformations have been optimized at the DFT(B3LYP) level of theory with the 6-31G(d) basis set. The geometrical parameters
for the most stable configurations of hydrogen bonding sites in the optimized systems have been determined. The binding energies
ΔE
bind have been calculated at the MP2/6-311++G(d,p) level of approximation taking into account the basis set superposition error
(BSSE) and the zero-point vibrational energies corrections. Results indicate that the most stabilized complexes form hydrogen
bonds either through carboxylic and hemiacetal oxygen atoms acting as proton acceptors. Both, α- and β-anomers are studied
in the pyranose six-membered ring. In all complexes, the nuclear quadrupole coupling constants (χ) for 17O nuclei were obtained about 10.0 MHz, while for the 2H atoms they vary from ≈200.0 to ≈350.0 kHz. 相似文献
192.
Mahboubeh Rostami Ahmad R. Khosropour Valiollah Mirkhani Iraj Mohammadpoor-Baltork Majid Moghadam Shahram Tangestaninejad 《Comptes Rendus Chimie》2011,14(10):869-877
Di[1,6-bis(3-methylimidazolium-1-yl)hexane] decatungstate dihydrate ([C6(MIm)2]2W10O32. 2H2O) as a new family of polyoxometalate-based dicationic ionic liquids (POM-DIL) is synthesized and employed as a novel and powerful heterogeneous catalyst in the synthesis of 4-arylidene-2-phenyl-5(4)-oxazolones (azlactones) under ultrasound-assisted solvent-free condition. On the basis of the results, the products were obtained in excellent yields under mild condition. Utilization of easy work-up and purification make it very interesting from an economic perspective. Moreover, a recycling study confirmed that the catalyst can be reused multiple times without significant loss of its activity. 相似文献
193.
Shabi Abbas Zaidi Seung Mi Lee Zeid A. AL Othman Abdullah M. AL Majid Won Jo Cheong 《Chromatographia》2011,73(5-6):517-525
Some acidic chiral templates were used to prepare open tubular (OT) molecule imprinted polymer (MIP) capillary columns to explore the effects of molecular structures of templates on chiral recognition capabilities and to verify the feasibility of the general MIP preparation protocol introduced in the previous study. The templates are phenyl carboxylic acids and their derivatives. Optimization was carried out for chiral separation of template enantiomers for each MIP column through varying pH and composition of eluent. It was found that the preparation protocol can be successfully applied for the appropriate templates with functional groups fulfilling the three-points interaction rule. The chiral separation performances were quite satisfactory for MIPs of such templates although they are yet inferior to the separation performances of the MIP columns fabricated with the templates of profen drugs (2-arylpropionic acids with a large substituent on the phenyl ring). Subtle variations of the template molecular structures have been found to be critical to enhance chiral recognition ability of the resultant MIP column. 相似文献
194.
Iraj Mohammadpoor‐Baltork Majid Moghadam Shahram Tangestaninejad Valiollah Mirkhani Zohre Eskandari 《Journal of heterocyclic chemistry》2011,48(2):479-483
An efficient method for the selective synthesis of 2‐substituted oxazines and tetrahydropyrimidines by the reaction of arylnitriles with 3‐amino‐1‐propanol and 1,3‐diaminopropane in the presence of montmorillonite K‐10 and KSF as inexpensive, environmentally benign, and reusable catalysts under classical heating conditions and microwave irradiation is reported. J. Heterocyclic Chem., (2011). 相似文献
195.
Abbas Afkhami Tayyebeh Madrakian Saeid Soltanbeygi Majid Rezaeivala 《Journal of Molecular Structure》2011,985(1):86-90
The complex formation between a new synthesized Schiff base and the cations Ni2+, Co2+, Cu2+, Zn2+ in dichloromethane (DCM) and chloroform solutions was investigated spectrophotometrically using rank annihilation factor analysis (RAFA). The results of mole ratio plots and continuous variation data show the stoichiometry of complexation were found to be 1:1, and 2:1 metal ion to ligand. The stoichiometry was obtained as 1:1 metal ion to ligand ratio for Co2+, Ni2+ and Zn2+ in chloroform and 2:1 for Cu2+. In DCM the stoichiometry was obtained as 1:1 for Co2+ and 2:1 for Ni2+ and Zn2+ and a consecutive 2:1 metal ion to ligand ratio was obtained for Cu2+. Formation constants of these complexes were estimated by application of RAFA on spectrophotometric data. In this process the contribution of ligand was removed from the absorbance data matrix when the complex stability constant acts as an optimizing object and simply combined with the pure spectrum of the ligand, the rank of the original data matrix can be reduced by one by annihilating the information of the ligand from the original data matrix. 相似文献
196.
Saleh MI Kusrini E Mohd Sarjidan MA Abd Majid WH 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,78(1):52-58
A mononuclear of [Eu(NO3)(Pic)(H2O)2(EO3)](Pic)·(0.73)H2O complex, where EO3=trietraethylene glycol and Pic=picrate anion, shows a red emission when used as an active layer in a single layer of ITO/EO3-Eu-Pic/Al configuration. The crystal structure of the complex consists of [Eu(NO3)(Pic)(H2O)2(EO3)]+ cation and [Pic]- anion. The Eu(III) ion is coordinated to the 10 oxygen atoms from one EO3 ligand, one Pic anion, one nitrate anion, and two water molecules. The complex is crystallized in triclinic with space group P-1. The hybrids in thin films I and II were prepared in the respective order solution concentrations of 15 and 20 mg/mL the emissive center. Comparing the photoluminescence (PL) and electroluminescence (EL) spectra, we can find that all emissions come from the characteristic transitions of the Eu(III) ion. The EL spectra of both thin films showed the occurrence of the most intense red-light emission around at 612 nm. Comparison of organic light-emitting device (OLED) current intensity characteristics as a function of voltage (I-V) show that the thin film I is better than those found for the thin film II. The thickness of the emitting layer is an important factor to control the current-voltage curve. The sharp and intense emission of the complex at low voltage indicates that the complex is a suitable and promising candidate for red-emitting materials. 相似文献
197.
Majid Montazer Esfandiar PakdelAuthor vitae 《Journal of Photochemistry and Photobiology, C: Photochemistry Reviews》2011,12(4):293-303
The consumption of titanium dioxide in today's world is on the increase. As the most popular nano substance, TiO2 is used in various industries notably in the textile industry. More and more recently, through a synergistic combination of photocatalytic features of nanoparticles, fabrics with novel properties are produced. Self-cleaning and stability against UV rays as well as chemical media, to name but a few, are among new prominent properties, obtained on textiles. A common subject reported in most studies has been the diverse approaches to immobilize the nanoparticles on the surface of fabrics. Wool is among common textile materials that have undergone numerous processes to be modified. This review intends to bring to light different aspects of application of nano titanium dioxide in the textile industry especially on wool, and also presents a concise overview on the rigorous pieces of research conducted in this realm. 相似文献
198.
Eulerian-Eulerian two-phase numerical simulation of nanofluid laminar forced convection in a microchannel 总被引:1,自引:0,他引:1
Mohammad Kalteh Abbas Abbassi Majid Saffar-AvvalJens Harting 《International Journal of Heat and Fluid Flow》2011,32(1):107-116
In this paper, laminar forced convection heat transfer of a copper-water nanofluid inside an isothermally heated microchannel is studied numerically. An Eulerian two-fluid model is considered to simulate the nanofluid flow inside the microchannel and the governing mass, momentum and energy equations for both phases are solved using the finite volume method. For the first time, the detailed study of the relative velocity and temperature of the phases are presented and it has been observed that the relative velocity and temperature between the phases is very small and negligible and the nanoparticle concentration distribution is uniform. However, the two-phase modeling results show higher heat transfer enhancement in comparison to the homogeneous single-phase model. Also, the heat transfer enhancement increases with increase in Reynolds number and nanoparticle volume concentration as well as with decrease in the nanoparticle diameter, while the pressure drop increases only slightly. 相似文献
199.
Steady and pulsatile flow and heat transfer in a channel lined with two porous layers subject to constant wall heat flux under
local thermal non-equilibrium (LTNE) condition is numerically investigated. To do this, a physical boundary condition in the
interface of porous media and clear region of the channel is derived. The objective of this work is, first, to assess the
effects of local solid-to-fluid heat transfer (a criterion indicating on departure from local thermal equilibrium (LTE) condition),
solid-to-fluid thermal conductivity ratio and porous layer thickness on convective heat transfer in steady condition inside
a channel partially filled with porous media; second, to examine the impact of pulsatile flow on heat transfer in the same
channel. The effects of LTNE condition and thermal conductivity ratio in pulsatile flow are also briefly discussed. It is
observed that Nusselt number inside the channel increases when the problem is tending to LTE condition. Therefore, careless
consideration of LTE may lead to overestimation of heat transfer. Solid-to-fluid thermal conductivity ratio is also shown
to enhance heat transfer in constant porous media thickness. It is also revealed that an increase in the amplitude of pulsation
may result in enhancement of Nusselt number, while Nusselt number has a minimum in a certain frequency for each value of amplitude. 相似文献
200.
Seifollah Jalili Arezou Jaberi Mohammad Ghasem Mahjani Majid Jafarian 《Molecular physics》2013,111(6):361-368
Utilising molecular dynamics simulations, the hydrogen molecules adsorption isotherms of the (8,?0) palladium decorated single-walled carbon nanotube (SWNT) were obtained. The hydrogen adsorption was studied on the external, interstial and internal surfaces of the SWNT bundle at several temperatures ranging from 77 to 400?K. The results were compared with the bare single-walled carbon nanotube bundle under the same conditions. The decorated carbon nanotube bundle hydrogen adsorption was significantly higher than that of the bare one. The hydrogen desorption and readsorption were studied using temperature as the readsorption/desorption variable. The rate constants were calculated for the hydrogen desorption at different temperatures. The calculated decorated SWNT bundle hydrogen desorption activation energy was higher than that for the bare SWNT bundle. The calculated activation energies for the hydrogen desorption in both nanotube bundles specified the temperature dependency of hydrogen desorption. 相似文献