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61.
Khan KM Ullah Z Lodhi MA Ali M Choudhary MI Rahman AU Haq ZU 《Molecular diversity》2006,10(2):223-231
By using internal combinatorial library we were able to identify (4R)-thiazolidines carboxylic acid and its 2-substituted analogs as active inhibitors of urease. Molecular modeling and virtual
screening were utilized to find out potential compounds. Computational techniques were employed at database of 90,000 ligands
and selected the structure representing the low energy conformations, Grid and FlexX docking algorithms were used and the
top binding ligands were synthesized and screened in wet-lab. 相似文献
62.
Sajid-ur- Rehman Faheem K. Butt Chuanbo Li Bakhtiar Ul Haq Zeeshan Tariq F. Aleem 《Frontiers of Physics》2018,13(3):137805
This study is focused on calculation of the electronic structure and optical properties of non-metal doped Sb2Se3 using the first-principles method. One and two N atoms are introduced to Sb and Se sites in a Sb2Se3 crystal. When one and two N atoms are introduced into the Sb2Se3 lattice at Sb sites, the electronic structure shows that the doping significantly modifies the bandgap of Sb2Se3 from 1.11 eV to 0.787 and 0.685 eV, respectively. When N atoms are introduced to Se sites, the material shows a metallic behavior. The static dielectric constants ε1(0) for Sb16Se24, Sb15N1Se24, Sb14N2Se24, Sb16Se23N1, and Sb16Se22N2 are 14.84, 15.54, 15.02, 18.9, and 39.29, respectively. The calculated values of the refractive index n(0) for Sb16Se24, Sb15N1Se24, Sb14N2Se24, Sb16Se23N1, and Sb16Se22N2 are 3.83, 3.92, 3.86, 4.33, and 6.21, respectively. The optical absorbance and optical conductivity curves of the crystal for N-doping at Sb sites show a significant redshift towards the short-wave infrared spectral region as compared to N-doping at Se sites. The modulation of the static refractive index and static dielectric constant is mainly dependent on the doping level. The optical properties and bandgap narrowing effect suggest that the N-doped Sb2Se3is a promising new semiconductor and can be a replacement for GaSb due to its very similar bandgap and low cost. 相似文献
63.
Sami Ul Haq Muhammad Atif Khan Nehad Ali Shah 《Chinese Journal of Physics (Taipei)》2018,56(1):261-269
The aim of this paper is to investigate the exact general solutions of the incompressible viscous fluid flow by using the time-fractional Caputo–Fabrizio derivative. The flow of the fluid is subject to the motion of a plane wall, embedded in a porous medium under the influence of magnetic field. The corresponding non-dimensional governing fractional differential equation with appropriate initial and boundary conditions is solved by means of integral transforms namely, Laplace and Fourier transforms. Solutions are expressed as a sum of steady and transient parts, for the sinusoidal oscillations of the plane wall. The influence of involved physical parameters are discussed graphically. Specifically, it has been observed that the effective permeability Keff reduces the time taken to reach the steady state. 相似文献
64.
The Group Properties and the associated Lie Algebra are developed for the equations of motion of the unsteady two-dimensional flow of a non-Newtonian fluid in cartesian coordinates. Then by using the full one-parameter infinitesimal transformation group and its subgroups a number of exact solutions are obtained. 相似文献
65.
Reactions of monooxidized thioyl and selenoyl bis(phosphanyl)amine ligands C10H7‐1‐N(P(E)Ph2)(PPh2) [E = S ( 1 ), Se ( 2 )] with Mo(CO)4(pip)2 and W(CO)4(cod) afforded the complexes [M(CO)4{ 1 ‐κ2P,S}] [M = Mo ( 3 ), W ( 4 )] and [M(CO)4{ 2 ‐κ2P,Se}] [M = Mo ( 5 ), W ( 6 )]. Complexes 3 – 6 were characterized by multinuclear NMR (1H, 13C, 31P, and 77Se NMR) and IR spectroscopy. Crystal‐structure determinations were carried out on 3 , 5 , and 6 , which represent the first examples of structurally characterized complexes of such ligands with group‐6 metal carbonyls. 相似文献
66.
Rajinder Singh Manesh Kumar Heena Khajuria Jigmet Ladol Haq Nawaz Sheikh 《Chemical Papers》2018,72(5):1181-1192
Nanocomposite of Fe3O4–nitrogen-doped graphene (Fe3O4–NG) was synthesized by single step hydrothermal method. The as-synthesized composite was characterised by various techniques such as powder X-ray diffraction, Fourier-transform infrared spectroscopy, scanning electron microscopy, transmission electron microscopy, vibrating sample magnetometry and thermal analysis (TGA). The catalytic role of synthesized nanocomposite in visible light induced photodegradation of methyl orange (MO; acidic dye) and methylene blue (MB; basic dye) was explored. The role of Cu(II) ions on the photodegradation of the organic dyes was also monitored. Cu(II) ions enhance the photocatalytic activity of nanocomposite by capturing photoelectron, thereby quenching the recombination process of electron–hole pair in photocatalyst. 相似文献
67.
Li C Buurma NJ Haq I Turner C Armes SP Castelletto V Hamley IW Lewis AL 《Langmuir : the ACS journal of surfaces and colloids》2005,21(24):11026-11033
The synthesis of doubly thermoresponsive PPO-PMPC-PNIPAM triblock copolymer gelators by atom transfer radical polymerization using a PPO-based macroinitiator is described. Provided that the PPO block is sufficiently long, dynamic light scattering and differential scanning calorimetry studies confirm the presence of two separate thermal transitions corresponding to micellization and gelation, as expected. However, these ABC-type triblock copolymers proved to be rather inefficient gelators: free-standing gels at 37 degrees C required a triblock copolymer concentration of around 20 wt%. This gelator performance should be compared with copolymer concentrations of 6-7 wt% required for the PNIPAM-PMPC-PNIPAM triblock copolymers reported previously. Clearly, the separation of micellar self-assembly from gel network formation does not lead to enhanced gelator efficiencies, at least for this particular system. Nevertheless, there are some features of interest in the present study. In particular, close inspection of the viscosity vs temperature plot obtained for a PPO43-PMPC160-PNIPAM81 triblock copolymer revealed a local minimum in viscosity. This is consistent with intramicelle collapse of the outer PNIPAM blocks prior to the development of the intermicelle hydrophobic interactions that are a prerequisite for macroscopic gelation. 相似文献
68.
Salah S. Massoud Mark Spell Zadid K. Haq Franz A. Mautner 《Transition Metal Chemistry》2014,39(5):585-591
Four new mononuclear triazido-cobalt(III) complexes [Co(L 1/2/4 )(N3)3] and [Co(L 3 )(N3)3]·CH3CN where L 1 = [(2-pyridyl)-2-ethyl]-(2-pyridylmethyl)-N-methylamine, L 2 = [(2-pyridyl)-2-ethyl]-[6-methyl-(2-pyridylmethyl)]-N-methylamine, L 3 = [(2-pyridyl)-2-ethyl]-[3,5-dimethyl-4-methoxy-(2-pyridylmethyl)]-N-methylamine, and L 4 = [(2-pyridyl)-2-ethyl]-[3,4-dimethoxy-(2-pyridylmethyl)]-N-methylamine, respectively, were synthesized and structurally characterized. The four complexes were characterized by elemental microanalyses, IR and UV–VIS spectroscopy and X-ray single crystal crystallography. The complexes display two strong IR bands over the frequency region 2,020–2,050 cm?1 assigned for the asymmetric stretching frequency, νa(N3) of the coordinated azides indicating facial geometry. The molecular structure determinations of the complexes were in complete agreement with fac-[Co(L)(N3)3] conformation in distorted octahedral Co(III) environment. 相似文献
69.
Developing imprinted polymer nanoparticles for the selective separation of antidiabetic drugs 下载免费PDF全文
Isma Haq Adnan Mujahid Adeel Afzal Naseer Iqbal Sadia Zafar Bajwa Tajamal Hussain Khurram Shehzad Hadia Ashraf 《Journal of separation science》2015,38(19):3469-3476
In this study, new molecularly imprinted polymer (MIP) nanoparticles are designed for selective recognition of different drugs used for the treatment of type 2 diabetes mellitus, i.e. sitagliptin (SG) and metformin (MF). The SG‐ and MF‐imprinted polymer nanoparticles are synthesized by free‐radical initiated polymerization of the functional monomers: methacrylic acid and methyl methacrylate; and the crosslinker: ethylene glycol dimethacrylate. The surface morphology of resultant MIP nanoparticles is studied by atomic force microscopy. Fourier transform infrared spectra of MIP nanoparticles suggest the presence of reversible, non‐covalent interactions between the template and the polymer. The effect of pH on the rebinding of antidiabetic drugs with SG‐ and MF‐imprinted polymers is investigated to determine the optimal experimental conditions. The molecular recognition characteristics of SG‐ and MF‐imprinted polymers for the respective drug targets are determined at low concentrations of SG (50–150 ppm) and MF (5–100 ppm). In both cases, the MIP nanoparticles exhibit higher binding response compared to non‐imprinted polymers. Furthermore, the MIPs demonstrate high selectivity with four fold higher responses toward imprinted drugs targets, respectively. Recycled MIP nanoparticles retain 90% of their drug‐binding efficiency, which makes them suitable for successive analyses with significantly preserved recognition features. 相似文献
70.
Using achiral coordinatively unsaturated metal complex building-blocks, the two step synthesis of a bimetallic complex containing independent [Ru(II)dppz] units tethered together by a linking 4,4'dipyridyl-1,5-pentane ligand is reported. Photophysical studies on this prototype system indicate that the characteristic luminescence of the [Ru(II)dppz] moieties is perturbed by self-quenching processes. Preliminary binding studies on the complex with natural and synthetic duplex DNA is reported. Luminescence and calorimetric titrations reveal that the complex does not show enhanced binding affinity with respect to analogous monometallic complexes. This result is interpreted by a consideration of the length and rigidity of the linker employed in the complex. 相似文献