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121.
Lee Cameron Aswin Rajagopalan Laura Abad Galan Rene Z.H. Phe Brian W. Skelton Massimiliano Massi 《Supramolecular chemistry》2019,31(7):466-472
The tetrazole-functionalised calixdiquinone 5,17-di-tert-butyl-26,28-bis-(1H-tetrazole-5-ylmethoxy)-calix[4]-25,27-diquinone Q was synthesised by chemical oxidation of the bis-tetrazole calix[4]arene precursor using PbO2/HClO4. The single crystal X-ray structure determination of Q confirmed the structure and showed binding of a water molecule in the solid state. Chemical reduction of Q to the dihydroquinone QR was achieved using N,N-diethylhydroxylamine. Comparison of the solution phase photophysical properties of Q or QR in the presence of terbium ions showed significant excitation only with QR, suggesting redox switching of the photophysical response may be possible with this or similar receptor. 相似文献
122.
Abstract Here we report a theoretical calculation of the band structure and superconductivity of Se in the bcc phase. The energy band structure and the effect of pressure on the band structure is obtained by means of the Linear Muffin-Tin Orbital method within the atomic sphere approximation. The superconducting transition temperature (Tc) is calculated using McMillan's formula and we predict the value of Tc at 115.3 Gpa as 2.3 K. Further increase in presssure decreases the Tc values. The normal state electrical resistivity at 115.3 Gpa is 1.43 fl cm, with further increase in pressure the resistivity decreases, which is a typical behaviour of number of elemental metals under pressure. 相似文献
123.
Rishi Pal SinghRajendra Kumar Singh Mathrubutham Rajagopalan 《Physica B: Condensed Matter》2011,406(9):1717-1721
Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data. 相似文献
124.
V. Srivastava M. Rajagopalan S. P. Sanyal 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):131-139
A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method
within the local-density approximation is used to calculate the total
energy, lattice parameter, bulk modulus, magnetic moment, density of states
and energy band structures of half-metallic CrO2 at ambient as well as
at high pressure. The magnetic and structural stabilities are determined
from the total energy calculations. From the present study we predict a
magnetic transition from ferromagnetic (FM) state to a non-magnetic (NM)
state at 65 GPa, which is of second order in nature. We also observe from
our calculations that CrO2 is more stable in tetragonal phase
(rutile-type) at ambient conditions and undergoes a transition to an
orthorhombic structure (CaCl2-type) at 9.6 GPa, which is in good
agreement with the experimental results. We predict a second structural
phase transition from CaCl2- to fluorite-type structure at 89.6 GPa
with a volume collapse of 7.3%, which is yet to be confirmed
experimentally. Interestingly, CrO2 shows half metallicity under
ambient conditions. After the first structural phase transition from
tetragonal to orthorhombic, half metallicity has been retained in CrO2 and it vanishes at a pressure of 41.6 GPa. Ferromagnetism is quenched at a
pressure of 65 GPa. 相似文献
125.
126.
Nuclear inelastic scattering (NIS) of synchrotron radiation, also known as nuclear resonant vibrational spectroscopy (NRVS), has been shown to provide valuable insights into metal-centered vibrations at Mössbauer-active nuclei. We present a study of the iron-centered vibrational density of states (VDOS) during the first step of the Gif-type oxidation of cyclohexene with a novel trinuclear Fe3(μ3-O) complex as catalyst precursor. The experiments were carried out on shock-frozen solutions for different combinations of reactants: Fe3(μ3-O) in pyridine solution, Fe3(μ3-O) plus Zn/acetic acid in pyridine without and with addition of either oxygen or cyclohexene, and Fe3(μ3-O)/Zn/acetic acid/pyridine/cyclohexene (reaction mixture) for reaction times of 1 min, 5 min, and 30 min. The projected VDOS of the Fe atoms was calculated on the basis of pseudopotential density functional calculations. Two possible reaction intermediates were identified as [Fe(III)(C5H5N)2(O2CCH3)2]+ and Fe(II)(C5H5N)4(O2CCH3)2, yielding evidence that NIS (NRVS) allows to identify the presence of iron-centered intermediates also in complex reaction mixtures. 相似文献
127.
128.
J. Jimenez R. Rajagopalan 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,5(2):237-243
We introduce a new simulation method, which we call the contact-distribution method, for the determination of the Helmholtz potential for polymer/colloid systems from lattice Monte-Carlo simulations. This
method allows one to obtain forces between finite or semi-infinite objects of any arbitrary shape and dimensions in the presence
of polymer chains in solution or physisorbed or chemisorbed at interfaces. We illustrate the application of the method using
two examples: (i) the interaction between the tip of an atomic force microscope (AFM) and a single, end-grafted polymer chain
and (ii) the interaction between an AFM tip and a polymer brush. Numerical results for the first two cases illustrate how
the method can be used to confirm and extend scaling laws for forces and Helmholtz potentials, to examine the effects of the
shapes and sizes of the objects and to examine conformational transitions in the polymer chains.
Received: 15 May 1998 / Revised: 11 June 1998 / Accepted: 12 June 1998 相似文献
129.
Journal of Nanoparticle Research - 相似文献
130.
Batteries using ionically conducting polymer membranes as electrolytes are very attractive, since the concept of power sources
capable of combining a high energy content with plasticity is very appealing for the consumer electronics market and in electric
vehicle applications. Blend based polymer electrolytes composed of poly (methylmethacrylate) (PMMA), Poly Vinylidene fluoride
(PVdF), Lithium salt (LiX) (X=ClO4, BF4 and CF3SO3) and Dimethyl Phthalate (DMP) are prepared using solvent casting technique. The films have been characterized using XRD,
FTIR, Thermal and SEM studies; the effect of complexing salt and temperature on ionic conductivity is also discussed. The
maximum conductivity value obtained for the solid polymer electrolyte film at 303 K is 4.2 × 10−3 S/cm. 相似文献