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101.
Y. Nakanishi Y. Kitagawa Y. Shigeta T. Saito T. Matsui H. Miyachi T. Kawakami M. Okumura K. Yamaguchi 《Polyhedron》2009,28(9-10):1714-1717
The origin of a ferromagnetic interaction between Cu2+ ions in the Cu2+–DNA system which reported by Tanaka et al. is examined by using DFT calculations. In order to consider effects of an entanglement and a dis-entanglement of the double helix chain, three types of structural disorders i.e. distance, rotation angle and discrepancy in XY-plane, are considered in the model dimer structure. All calculated results show that Jab values are weak anti-ferromagnetic couplings. Boltzmann distribution simulation indicates that the high spin (HS) species exist 21% at 1.5 K by thermal excitation within the model structure. 相似文献
102.
Experimental investigation on tunnel sonic boom 总被引:1,自引:0,他引:1
Upon the entrance of a high-speed train into a relatively long train tunnel, compression waves are generated in front of the train. These compression waves subsequently coalesce into a weak shock wave so that a unpleasant sonic boom is emitted from the tunnel exit. In order to investigate the generation of the weak shock wave in train tunnels and the emission of the resulting sonic boom from the train tunnel exit and to search for methods for the reduction of these sonic booms, a 1300 scaled train tunnel simulator was constructed and simulation experiments were carried out using this facility.In the train tunnel simulator, an 18 mm dia. and 200 mm long plastic piston moves along a 40 mm dia. and 25 m long test section with speed ranging from 60 to 100 m/s. The tunnel simulator was tilted 8° to the floor so that the attenuation of the piston speed was not more than 10 % of its entrance speed. Pressure measurements along the tunnel simulator and holographic interferometric optical flow visualization of weak shock waves in the tunnel simulator clearly showed that compression waves, with propagation, coalesced into a weak shock wave. Although, for reduction of the sonic boom in prototype train tunnels, the installation of a hood at the entrance of the tunnels was known to be useful for their suppression, this effect was confirmed in the present experiment and found to be effective particularly for low piston speeds. The installation of a partially perforated wall at the exit of the tunnel simulator was found to smear pressure gradients at the shock. This effect is significant for higher piston speeds. Throughout the series of train tunnel simulator experiments, the combination of both the entrance hood and the perforated wall significantly reduces shock overpressures for piston speeds ofu
p
ranging from 60 to 100 m/s. These experimental findings were then applied to a real train tunnel and good agreement was obtained between the tunnel simulator result and the real tunnel measurements. 相似文献
103.
Yuko Okamoto Toshimasa Tanaka Hironori Kokubo 《Journal of computer-aided molecular design》2010,24(8):699-712
We performed replica-exchange molecular dynamics (REMD) simulations of six ligands to examine the dependency of their free
energy landscapes on charge parameters and solvent models. Six different charge parameter sets for each ligand were first
generated by RESP and AM1-BCC methods using three different conformations independently. RESP charges showed some conformational
dependency. On the other hand, AM1-BCC charges did not show conformational dependency and well reproduced the overall trend
of RESP charges. The free energy landscapes obtained from the REMD simulations of ligands in vacuum, Generalized-Born (GB),
and TIP3P solutions were then analyzed. We found that even small charge differences can produce qualitatively different landscapes
in vacuum condition, but the differences tend to be much smaller under GB and TIP3P conditions. The simulations in the GB
model well reproduced the landscapes in the TIP3P model using only a fraction of the computational cost. The protein-bound
ligand conformations were rarely the global minimum states, but similar conformations were found to exist in aqueous solution
without proteins in regions close to the global minimum, local minimum or intermediate states. 相似文献
104.
Copper-Free Sonogashira coupling in water with an amphiphilic resin-supported palladium complex 总被引:1,自引:0,他引:1
The palladium-catalyzed coupling reaction of aryl halides with terminal alkynes, the Sonogashira coupling, took place in water under copper-free conditions by use of an amphiphilic polystyrene-poly(ethylene glycol) (PS-PEG) resin-supported palladium-phosphine complex to give the corresponding aryl-substituted alkynes in high yields. The PS-PEG resin-supported palladium catalyst was recovered by simple filtration and reused four times without any loss of catalytic activity. 相似文献
105.
Kaori Kobayashi Takanori Matsui Shozo Tsunekawa 《Journal of Molecular Spectroscopy》2011,269(2):242-247
The trans-ethyl methyl ether molecule has three low-lying torsional modes, that is, two inequivalent methyl internal rotations and an asymmetric skeletal torsion. The internal rotations of the CCH3 and OCH3 methyl rotors and the skeletal torsion correspond to the vibrational modes, ν28, ν29 and ν30 respectively. In this study, the microwave absorption spectrum in the ν28 = 1 CCH3 torsional state was analyzed for the first time. Nine hundred fifty seven lines up to J = 48 and K = 4 were assigned, and the rotational, centrifugal distortion and internal rotational tunneling parameters were determined with the use of a tunneling matrix formalism. By combining the present results on the ν28 = 1 torsional state with those for the ν30 = 1 skeletal torsional state and the ν29 = 1 OCH3 torsional state, torsional couplings are estimated in order to understand quantitatively the inverted A/E sequence patterns observed for those three excited torsional states. 相似文献
106.
H. Matsui K. Tsukada T. Tsuchiya M. Sohma I. Yamaguchi T. Kumagai T. Manabe 《Physica C: Superconductivity and its Applications》2011,471(21-22):960-962
We have studied the crystallization time dependence of the epitaxial YBCO films (t = 0.8 μm) grown on CeO2-buffered SrTiO3 substrates by fluorine-free metal–organic deposition using uv-lamp irradiation (uv-MOD). As increasing the time (T0) for heat treatment at the reaction temperature (760 °C) from 0 to 90 min, Jc and the YBCO 0 0 l XRD intensity are steeply increased and reach their maximum values at T0 = 10 min. This suggests that the heat treatment required for YBCO crystallization is significantly shortened in uv-MOD compared to conventional all-pyrolytic F-free MOD processes, which consume T0 = 90–150 min for crystallizing 0.4–0.5-μm-thick films. Scanning electron microscope measurement revealed a drastic change in surface morphology between T0 = 8 and 10 min, showing a good correspondence to the Jc and XRD data which suggest that the epitaxial growth reaches the film surface at the very early stage in the heat treatment. 相似文献
107.
M. Yokoyama W.S. Liang W. Chen A.T.S. Wee T. Matsui J. Yuhara 《Surface science》2011,605(7-8):844-847
The atomic arrangement of submonolayer Bi films on Rh(111) surface was examined using low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM). With low coverage, the LEED patterns showed incommensurate (IC) spots. The unit cell of IC was close to c(2 × 4) and had twofold symmetry. As the coverage increased, the unit cell shrank continuously along the [] direction, and the commensurate c(2 × 4) was formed at a coverage of 0.5 ML. At the coverage above 0.5 ML, two different structures of c(2 × 4) and (4 × 4) were observed by STM. When the surface is fully saturated by monolayer Bi atoms, Bi atoms formed the uniform (4 × 4) structure with sixfold symmetry. This is due to a strong Bi–Rh attractive interaction resulting in the two-dimensional localization of Bi adsorbates on the surface. As a result, a symmetrical transition of Bi films from twofold to sixfold symmetry occurred on Rh(111). 相似文献
108.
109.
110.
Chemically disordered face-centered cubic (fcc) FePt nanoparticles (NPs) with a mean diameter of 9 nm were synthesized via pyrolysis of iron(III) ethoxide and platinum(II) acetylacetonate. The surface ligands of these NPs were then exchanged from oleic acid to tetramethylammonium hydroxide (TMAOH) to measure the longitudinal (T1) and transverse (T2) proton relaxation times of aqueous dispersion of FePt NPs. Magnetic resonance relaxometry reveals that TMAOH-capped FePt NPs have a higher T2-shortening effect than conventional superparamagnetic iron oxide NPs, indicating that fcc-phase FePt NPs might be superior negative contrast agents for magnetic resonance imaging. 相似文献