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61.
62.
Jens-Erik?J?rgensenEmail author Denis?Sheptyakov 《The European Physical Journal B - Condensed Matter and Complex Systems》2013,86(1):18
The crystal and magnetic structures of Fe1.087Te have been studied by neutron powder diffraction in the temperature range from 1.7 to 80 K at pressures of ≈0.4 and ≈1.2 GPa. No symmetry change of the tetragonal paramagnetic ambient pressure phase (space group P4/nmm) was observed for temperatures above 60 K and pressures up to ≈1.2 GPa. A novel pressure-induced phase of Fe1.087Te having orthorhombic symmetry (space group Pmmn) and incommensurate antiferromagneticbicollinear order was observed in the temperature range from 50 to 60 K at ≈1.2 GPa. The known monoclinic ambient pressure phase of Fe1.087Te (space group P2 1/n) with commensurate antiferromagnetic order was found to be stable up to at least ≈1.2 GPa at low temperature. 相似文献
63.
Multistage stochastic programs with interstage independent random parameters have recourse functions that do not depend on
the state of the system. Decomposition-based algorithms can exploit this structure by sharing cuts (outer-linearizations of
the recourse function) among different scenario subproblems at the same stage. The ability to share cuts is necessary in practical
implementations of algorithms that incorporate Monte Carlo sampling within the decomposition scheme. In this paper, we provide
methodology for sharing cuts in decomposition algorithms for stochastic programs that satisfy certain interstage dependency
models. These techniques enable sampling-based algorithms to handle a richer class of multistage problems, and may also be
used to accelerate the convergence of exact decomposition algorithms.
Research leading to this work was partially supported by the Department of Energy Contract DE-FG03-92ER25116-A002; the Office
of Naval Research Contract N00014-89-J-1659; the National Science Foundation Grants ECS-8906260, DMS-8913089; and the Electric
Power Research Institute Contract RP 8010-09, CSA-4O05335.
This author's work was supported in part by the National Research Council under a Research Associateship at the Naval Postgraduate
School, Monterey, California. 相似文献
64.
Denis D. Borisov Grigory R. Chermashentsev Roman A. Novikov Yury V. Tomilov 《Tetrahedron letters》2019,60(10):746-750
New “four-component” self-assembly of polyaromatic thiophene structures based on styrylmalonates and 5-phenylthiophene-2-carbaldehyde has been developed. This process is promoted by GaCl3 and involves two [2?+?3]-annulation steps on the CHO-groups and para-substitution into one Ph-ring. The main feature of discovered process is a high diastereoselectivity with a significant increase in molecular complexity. The resulting polyaromatic structures containing two thiophene moieties in each structure have intense color and strong absorption in a near UV spectral region with absorption maxima in the range of 257–360?nm. 相似文献
65.
66.
67.
Berthet JC Thuéry P Dognon JP Guillaneux D Ephritikhine M 《Inorganic chemistry》2008,47(15):6850-6862
Addition of 1 or 2 molar equiv of Rbtp [Rbtp = 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine; R = Me, Pr ( n )] to UO 2(OTf) 2 in anhydrous acetonitrile gave the neutral compounds [UO 2(OTf) 2(Rbtp)] [R = Me ( 1), ( n )Pr ( 2)] and the cationic complexes [UO 2(Rbtp) 2][OTf] 2 [R = Me ( 3), Pr ( n ) ( 4)], respectively. No equilibrium between the mono and bis(Rbtp) complexes or between [UO 2(Rbtp) 2][OTf] 2 and free Rbtp in acetonitrile was detected by NMR spectroscopy. The crystal structures of 1 and 3 resemble those of their terpyridine analogues, and 3 is another example of a uranyl complex with the uranium atom in the unusual rhombohedral environment. In the presence of 1 molar equiv of Rbtp in acetonitrile, UO 2(NO 3) 2 was in equilibrium with [UO 2(NO 3) 2(Rbtp)] and the formation of the bis adduct was not observed, even with an excess of Rbtp. The X-ray crystal structures of [UO 2(NO 3) 2(Rbtp)] [R = Me ( 5), Pr ( n ) ( 6)] reveal a particular coordination geometry with seven coordinating atoms around the UO 2 fragment. The large steric crowding in the equatorial girdle forces the bidentate nitrate ligands to be almost perpendicular to the mean equatorial plane, inducing bending of the UO 2 fragment. The dinuclear oxo compound [U(CyMe 4btbp) 2(mu-O)UO 2(NO 3) 3][OTf] ( 7), which was obtained fortuitously from a 1:2:1 mixture of U(OTf) 4, CyMe 4btbp, and UO 2(NO 3) 2 [CyMe 4btbp = 6,6'-bis-(3,3,6,6-tetramethyl-cyclohexane-1,2,4-triazin-3-yl)-2,2'-bipyridine] is a very rare example of a mixed valence complex involving covalently bound U (IV) and U (VI) ions; its crystal structure also exhibits a seven coordinate uranyl moiety, with one bidentate nitrate group almost parallel to the UO 2 fragment. The distinct structural features of [UO 2(kappa (2)-NO 3) 2(Mebtp)], with its high coordination number and a noticeable bending of the UO 2 fragment, and of [UO 2(kappa (2)-NO 3)(kappa (1)-NO 3)(terpy)], which displays a classical geometry, were analyzed by Density Functional Theory, considering the bonding energy components and the molecular orbitals involved in the interaction between the uranyl, nitrate, and Mebtp or terpy moieties. The unusual geometry of the Mebtp derivative with the seven coordinating atoms around the UO 2 fragment was found very stable. In both the Mebtp and terpy complexes, the origin of the interaction appears to be primarily steric (Pauli repulsion and electrostatic); this term represents 62-63% of the total bonding energy while the orbital term contributes to about 37-38%. 相似文献
68.
Craig L. Bull Tetsuya Kawashima Paul F. McMillan Denis Machon Dominik Daisenberger E. Takayama-Muromachi 《Journal of solid state chemistry》2006,179(6):1762-1767
We prepared samples of cubic γ-MoNx (x∼0.5) by high-pressure-high-temperature synthesis. N atom site occupancies within the defect rock salt structure were determined from time-of-flight neutron diffraction and powder X-ray diffraction data by Rietveld analysis. The results show that N atoms occupy only octahedral sites within the structure. The semi-metallic compound is a superconductor, with determined by SQUID magnetometry. The compressibility of the material was determined by synchrotron X-ray diffraction measurements at high pressure in the diamond anvil cell. The vibrational density of states was studied by Raman scattering spectroscopy. 相似文献
69.
Using atomistic molecular dynamics simulations we study solid and liquid crystalline columnar discotic phases formed by alkyl-substituted hexabenzocoronene mesogens. Correlations between the molecular structure, packing, and dynamical properties of these materials are established. 相似文献
70.
Michaux C Wouters J Perpète EA Jacquemin D 《The journal of physical chemistry. B》2008,112(26):7702-7705
Using an ab initio strategy accounting for the basis set superposition error and electron-correlation effects, we have investigated the stepwise hydration of the proline cation. Structures with 0-3 surrounding water molecules have been obtained, and major differences with respect to protonated glycine are highlighted. Several structures with similar energies actually coexist at each step, and we give indications that should help removing experimental doubts. The theoretical enthalpies and entropies meet the experimental observations, though the computed entropic changes when adding the third water molecule are overestimated. 相似文献