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11.
12.
《Journal of Coordination Chemistry》2012,65(10):1812-1820
A Fe(III) complex with Cl counter ion based on a branched Schiff base has been synthesized and studied. The compound was produced by the reaction of the Schiff base with FeCl3 at room temperature in benzene–ethanol. The complex is symmetric, i.e., bis-chelate, with an octahedral coordination of Fe. The compound revealed phase transitions of the “solid–solid” type. The complex displayed a temperature-induced spin transition (S?=?1/2???5/2) which was detected by EPR. 相似文献
13.
为了寻找高能量密度的材料,本文设计了一系列基于4,8-二氢二呋咱[3,4-b,e]吡嗪的含能材料. 利用密度泛函理论研究了它们结构与性质之间的关系. 结果表明,这些设计化合物的性质受到含能基团和杂环取代基的影响. -N3含能基团是提高设计化合物生成热的最有效取代官能团,而四唑环/-C(NO2)3基团对炸药的爆轰性能有较大贡献. 键解离能分析表明,引入-NHNH2,-NHNO2,-CH(NO2)3和-C(NO2)3基团会显著降低键解离能. 由于化合物A8,B8,C8,D8,E8和F8具有良好的爆轰性能和热稳定性,最终被筛选为潜在的高能密度材料. 此外,还计算了这些筛选化合物的电子结构. 相似文献
14.
Summary The direct-current resistivity, β, and Hall coefficient,R
H, of lightly dopedn-type InP samples were measured at temperatures (T) down to 12K and magnetic fields up to 4.8 kG. A sharp exponential increase in β, asT was decreased, was observed for temperatures below 80 K. The Hall coefficient showed a similar trend,i.e. R
H increased sharply asT was reduced below 80 K. This is attributed to the freeze-out of conduction electrons onto their donor sites. The donor activation
energy,E
d, calculated from the temperature dependence of the resistivity, was less than the theoretical prediction. An enhanced dielectric
constant would be a possible candidate for such behaviour. The initial decrease in β (asT is reduced) recorded in the higher-temperature region is due to impurity scattering probably combined with lattice scattering.
The authors of this paper have agreed to not receive the proofs for correction. 相似文献
15.
Kenji Yoshii Yasuhiro Yoneda Ignace Jarrige Tatsuo Fukuda Yasuo Nishihata Chikashi Suzuki Yoshiaki Ito Takahito Terashima Shinzo Yoshikado Sei Fukushima 《Journal of Physics and Chemistry of Solids》2014
We have studied the electronic properties of the ferroelectric barium titanate BaTiO3 using two complementary bulk-sensitive spectroscopic probes, resonant X-ray emission spectroscopy (RXES) and X-ray absorption spectroscopy in the partial fluorescence mode (PFY-XAS) at the Ba-L3 and Ti-K absorption edges. Contrary to a previous study, we found no fine structure in the pre-edge area of the PFY-XAS spectrum at the Ba-L3 edge, and no temperature-induced spectral change was observed between room temperature and 150 °C. This result is not supportive of the possible presence of the displacement around Ba2+ at the Curie temperature. RXES spectra were measured at the Ti-K edge for BaTiO3, along with SrTiO3 and La-doped metallic SrTiO3. The photon energy of the emission peak is found to be nearly constant throughout the absorption edge for all three compounds. We deduce the Ti 3d states to have a delocalized character, in contrast with the Ba 5d states, a property which is consistent with the proposed scenario of the formation of electric dipoles in BaTiO3. 相似文献
16.
D. Watanabe H. Ohoyama M. Takahashi T. Kasai 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2006,38(1):29-34
The total attenuation cross-section of Rg (3P2) (Rg = Ar, Kr) by
the collision with CF3Br is measured as a function of the magnetic sub
level MJ of Rg (3P2) and the collision energy. For Ar
(3P2), the attenuation process indicates a MJ dependence, in
particular, the cross-section of the MJ = 0 state is lower compared
with that for other states. On the other hand, Kr (3P2) shows no
MJ dependent attenuation. 相似文献
17.
《Comptes Rendus Physique》2014,15(1):70-81
We analyse the transport properties in approximants of quasicrystals α-AlMnSi, 1/1-AlCuFe and for the complex metallic phase λ-AlMn. These phases present strong analogies in their local atomic structures and are related to existing quasicrystalline phases. Experimentally, they present unusual transport properties with low conductivities and a mix of metallic-like and insulating-like characteristics. We compute the band structure and the quantum diffusion in the perfect structure without disorder and introduce simple approximations that allow us to treat the effect of disorder. Our results demonstrate that the standard Bloch–Boltzmann theory is not applicable to these intermetallic phases. Indeed their dispersion relations are flat, indicating small band velocities, and corrections to quantum diffusion, which are not taken into account in the semi-classical Bloch–Boltzmann scheme, become dominant. We call this regime the small velocity regime. A simple relaxation time approximation to treat the effect of disorder allows us to reproduce the main experimental facts on conductivity qualitatively and even quantitatively. 相似文献
18.
Zhi-hua Xiong 《Journal of Physics and Chemistry of Solids》2007,68(8):1500-1503
We perform first-principles spin polarized calculations of the electronic structure of Ti-doped in ZnO. Ferromagnetism in Ti-doped ZnO is identified, which is in agreement with recent experimental and calculated results. A net magnetic moment of 0.715μB is found per Ti. At a Ti concentration of 12.5%, total energy calculations show that the ferromagnetic state is 68 meV lower than the antiferromagnetic state. The electronic states near Fermi energy are dominated by strong hybridization between O 2p and Ti 3d, which is just the origin of impurity band in Ti-doped ZnO and also implies that the Ti-O bond is quite covalent instead of purely ionic. Since there is no magnetic element in this compound, Ti-doped ZnO appears to be an unambiguous dilute magnetic semiconductor. 相似文献
19.
Nishant N. Patel K. B. Joshi 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,59(1):19-23
Using empirical pseudopotential method Γ-L crossover is found for
the Ga0.74Al0.26Sb. The conduction band minimum is observed to
switch at the (0.87, 0, 0) point for Ga0.51Al0.49Sb which shifts to
the X point for Ga0.21Al0.79Sb and remains at X leading finally to
indirect band gap in AlSb. Band structure calculations for a large number of
alloys are performed and bowing parameters bX and bL are proposed
for the EX and EL respectively. Our findings may serve as
directive to select the materials in a range of composition to examine the
bowing parameters and thereby effective mass experimentally for the
GaxAl1-xSb alloys. 相似文献
20.
L. Lammich S. Altevogt H. Buhr H. Kreckel S. Krohn M. Lange D. Strasser R. Repnow M. Grieser R. Schinke Z.-W. Qu H. Zhu D. Schwalm D. Zajfman A. Wolf 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,41(1):103-111
The fragmentation of LiH2
- anions after electron
impact was investigated at the heavy-ion storage ring TSR.
The main reaction channel was found to be electron detachment followed by a
breakup into LiH + H.
In the first ms after production of the molecular ions in a cesium
sputtering ion source, additional
contributions were observed in the Li + H2 and Li- + H2 channels,
hinting at an initial population of a short-lived state of the anion.
To gain a better understanding of the mechanisms underlying the observed
behavior of the system, ab initio calculations of relevant potential
energy surfaces were performed at selected geometries.
The experimental findings are discussed in the
light of these calculations. 相似文献