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51.
Sumio Kato Masataka Ogasawara Mikio Sugai Shinichi Nakata 《Catalysis Surveys from Asia》2004,8(1):27-34
Studies on the role of oxygen vacancy in structural change of nonstoichiometric perovskites and a property of oxygen-deficient perovskite-related K2NiF4 compounds are reviewed.The structural changes on which the authors focused are cation ordering and lattice distortion. The relationship between the distortion and oxygen vacancy was investigated by comparing the structures of Sr2(Sr1-xMx)TaO6-d (M = Ca2+ and Nd3+) solid solutions. It was found that distortion of a perovskite-type lattice decreased with an increasing amount of oxygen vacancies. In order to investigate the relationship between the cation ordering on octahedral sites and oxygen vacancy, structures of stoichiometric Sr2-xLaxCo1-yTa1+yO6 and oxygen-deficient Sr2-xLaxMg1-yTa1+yO6-d solid solutions were compared. The authors' work reveals that the cation ordering affects the amount of oxygen vacancies in addition to cation charge and size. 相似文献
52.
Yu. A. Titov N. S. Slobodyanik Ya. A. Kraevskaya N. N. Belyavina V. Ya. Markiv 《Theoretical and Experimental Chemistry》2007,43(6):380-384
The synthesis of three-layered titanates BaLn2Ti3O10 (Ln = La, Nd, Sm) in systems with coprecipitated hydroxocarbonates was studied. It was established that they are formed through
an intermediate phase with a defective perovskite structure followed by its transformation into the three-layered structure
by the ordering of vacancies and rare-earth element and barium atoms and subdivision into three-layered blocks.
__________
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 43, No. 6, pp. 349–353, November–December, 2007. 相似文献
53.
The generalized order complementarity problem 总被引:1,自引:0,他引:1
Given an ordered Banach Space (E,K) andm functionsf
1,f
2,...,f
m:EE, the generalized order complementarity problem associated with {f
i} andK is to findx
0K such thatf
i(x
0)K,i=1,...,m, and (x
0,f
1(x
0),...,f
m(x
0))=0. The problem is shown to be equivalent to several fixed-point problems and equivalent to the order complementarity problem studied by Borwein and Dempster and by Isac. Existence and uniqueness of solutions and least-element theory are shown in the spacesC(, ) andL
p(, ). For general locally convex spaces, least-element theory is derived, existence is proved, and an algorithm for computing a solution is presented. Applications to the mixed lubrication theory of fluid mechanics are described. 相似文献
54.
We report the design and validation of a fast empirical function for scoring RNA-ligand interactions, and describe its implementation within RiboDock, a virtual screening system for automated flexible docking. Building on well-known protein-ligand scoring function foundations, features were added to describe the interactions of common RNA-binding functional groups that were not handled adequately by conventional terms, to disfavour non-complementary polar contacts, and to control non-specific charged interactions. The results of validation experiments against known structures of RNA-ligand complexes compare favourably with previously reported methods. Binding modes were well predicted in most cases and good discrimination was achieved between native and non-native ligands for each binding site, and between native and non-native binding sites for each ligand. Further evidence of the ability of the method to identify true RNA binders is provided by compound selection ('enrichment factor') experiments based around a series of HIV-1 TAR RNA-binding ligands. Significant enrichment in true binders was achieved amongst high scoring docking hits, even when selection was from a library of structurally related, positively charged molecules. Coupled with a semi-automated cavity detection algorithm for identification of putative ligand binding sites, also described here, the method is suitable for the screening of very large databases of molecules against RNA and RNA-protein interfaces, such as those presented by the bacterial ribosome. 相似文献
55.
E Gaudin 《Journal of solid state chemistry》2003,175(1):124-131
The compound La2Ca2MnO6(O2) has been synthesized from La2Ca2MnO7 heated at 1123 K under high pressure (4 GPa) with KClO3 as oxygen source. The crystal structure has been refined from X-ray powder data in the space group. The unit-cell parameters are a=5.6335(2) Å and c=17.4879(8) Å. Perpendicular to the c-axis, the structure is built up by the periodic stacking of two close packed [LaO3] layers separated by a layer of composition [Ca2O2] containing (O2)2− peroxide ions. This oxide belongs to the family of compounds formulated as [A′2O2−δ][AnBn−1O3n] for n=2 and δ=0. It is the first member of the series where the thickness of the perovskite slab corresponds to one [BO6] (B=Mn) octahedron. The structural relationships with La2Ca2MnO7 are discussed and the magnetic properties show that in both phases manganese is tetravalent. 相似文献
56.
Titanium-doped ordered mesoporous alumina with specific structural properties has been prepared by the evaporation induced self-assembly sol-gel method. The results show that the doped titanium helps to stabilize the ordered mesoporous alumina material without influencing the ordered mesoporosity. The textural properties of the obtained sample are related to the amount of doped titanium. When the molar ratio of aluminum to titanium(n(Al)/n(Ti)) is controlled as 10.2, the titanium-doped ordered mesoporous alumina exhibits high surface area(up to 218 m2 g-1), large pore volume(0.42 cm3 g-1) and narrow pore diameter(6.1 nm) after treating at 900 ℃, showing high thermal stability. Moreover, the obtained sample calcined at 900 ℃ still maintains ordered mesoporous structure and exhibits high thermal stability. 相似文献
57.
Lanthanide Identity Governs Guest-Induced Dimerization in LnIII[15-MC
N(L-pheHA)-5])3+ Metallacrowns
Prof. Carmelo Sgarlata Bernadette L. Schneider Valeria Zito Dr. Rossella Migliore Prof. Matteo Tegoni Prof. Vincent L. Pecoraro Prof. Giuseppe Arena 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(70):17669-17675
Series of lanthanide-containing metallic coordination complexes are frequently presented as structurally analogous, due to the similar chemical and coordinative properties of the lanthanides. In the case of chiral (LnIII[15-MC N(L-pheHA)-5])3+ metallacrowns (MCs), which are well established supramolecular hosts, the formation of dimers templated by a dicarboxylate guest (muconate) in solution of neutral pH is herein shown to have a unique dependence on the identity of the MC's central lanthanide. Calorimetric data and nuclear magnetic resonance diffusion studies demonstrate that MCs containing larger or smaller lanthanides as the central metal only form monomeric host-guest complexes whereas analogues with intermediate lanthanides (for example, Eu, Gd, Dy) participate in formation of dimeric host-guest-host compartments. The driving force for the dimerization event across the series is thought to be a competition between formation of highly stable MCs (larger lanthanides) and optimally linked bridging guests (smaller lanthanides). 相似文献
58.
59.
Ke Xu Evan T. Vickers Longshi Rao Dr. Sarah A. Lindley A'Lester C. Allen Prof. Binbin Luo Prof. Xueming Li Prof. Jin Zhong Zhang 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(19):5014-5021
CH3NH3PbBr3 perovskite quantum dots (PQDs) are synthesized by using four different linear alkyl phosphonic acids (PAs) in conjunction with (3-aminopropyl)triethoxysilane (APTES) as capping ligands. The resultant PQDs are characterized by means of XRD, TEM, Raman spectroscopy, FTIR spectroscopy, UV/Vis, photoluminescence (PL), time-resolved PL, and X-ray photoelectron spectroscopy (XPS). PA chain length is shown to control the PQD size (ca. 2.9–4.2 nm) and excitonic absorption band positions (λ=488–525 nm), with shorter chain lengths corresponding to smaller sizes and bluer absorptions. All samples show a high PL quantum yield (ca. 46–83 %) and high PL stability; this is indicative of a low density of band gap trap states and effective surface passivation. Stability is higher for smaller PQDs; this is attributed to better passivation due to better solubility and less steric hindrance of the shorter PA ligands. Based on the FTIR, Raman, and XPS results, it is proposed that Pb2+ and CH3NH3+ surface defects are passivated by R−PO32− or R−PO2(OH)−, whereas Br− surface defects are passivated by R−NH3+ moieties. This study establishes the combination of PA and APTES ligands as a highly effective dual passivation system for the synergistic passivation of multiple surface defects of PQDs through primarily ionic bonding. 相似文献
60.