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11.
Violeta Leoreanu 《Southeast Asian Bulletin of Mathematics》2002,25(3):421-426
In this paper, it is proved that the direct limit (inverse limit) of an SHR direct (respectively, inverse) family of SHR semigroups is an SHR semigroup.AMS Subject Classifications Primary 20N20 Secondary 20M99 相似文献
12.
Polarization reflection holographic gratings in azobenzene-containing gelatine films 总被引:1,自引:0,他引:1
We have written polarization reflection holograms in an azobenzene-containing material. Two waves with circular polarization were used to record the gratings; the light resulting from their overlap induces chirality in the samples. The holographic reflection of the polarization gratings has the properties of Bragg reflection in cholesteric liquid crystals. 相似文献
13.
Zou L Wang J Beleva VJ Kooijman EE Primak SV Risse J Weissflog W Jákli A Mann EK 《Langmuir : the ACS journal of surfaces and colloids》2004,20(7):2772-2780
A systematic study of five different, symmetric bent-core liquid crystals in Langmuir thin films at the air/water interface is presented. Both the end chains (siloxane vs hydrocarbon) and the core (more or less amphiphilic) are varied, to allow an exploration of different possible layer structures at the interface. The characterization includes systematic surface pressure isotherms, Brewster angle microscopy, and surface potential measurements. The properties of these layers are strongly dependent on the individual type of molecule: the molecules with amphiphilic end chains lie quite flat on the surface, while the molecules with hydrophobic end chains construct multilayer structures. In both cases, the three-dimensional collapse structure is reversible. 相似文献
14.
Venkatraman V Pérez-Nueno VI Mavridis L Ritchie DW 《Journal of chemical information and modeling》2010,50(12):2079-2093
In recent years, many virtual screening (VS) tools have been developed that employ different molecular representations and have different speed and accuracy characteristics. In this paper, we compare ten popular ligand-based VS tools using the publicly available Directory of Useful Decoys (DUD) data set comprising over 100?000 compounds distributed across 40 protein targets. The DUD was developed initially to evaluate docking algorithms, but our results from an operational correlation analysis show that it is also well suited for comparing ligand-based VS tools. Although it is conventional wisdom that 3D molecular shape is an important determinant of biological activity, our results based on permutational significance tests of several commonly used VS metrics show that the 2D fingerprint-based methods generally give better VS performance than the 3D shape-based approaches for surprisingly many of the DUD targets. To help understand this finding, we have analyzed the nature of the scoring functions used and the composition of the DUD data set itself. We propose that to improve the VS performance of current 3D methods, it will be necessary to devise screening queries that can represent multiple possible conformations and which can exploit knowledge of known actives that span multiple scaffold families. 相似文献
15.
Violeta D. Mitic Snezana D. Nikolic Vesna P. Stankov-Jovanovic 《Central European Journal of Chemistry》2010,8(3):559-565
A kinetic spectrophotometric method for hydrazine determination in the range of 9.36×10−7 to 4.37×10−5 mol dm−3, based on the inhibitory effect of hydrazine on the oxidation of Victoria Blue 4- R by KBrO3, was developed and validated. Kinetic parameters are reported for both the indicating and the inhibiting reaction. The detection
limit was established as 9.98×10−8 mol dm−3. The selectivity of the proposed method was tested considering the influence of different ions that may be present in real
samples. The method was successfully applied for hydrazine determination in various samples (very pure water from the water-steam
system of a power plant and Isoniazid tablets, a pharmaceutical product).
相似文献
16.
Violeta Yeguas Gloria Inés Cárdenas-Jirón María Isabel Menéndez Ramón López 《Journal of mathematical chemistry》2010,48(1):137-144
The B3LYP density functional theory methodology in conjunction with the 6-31G(d,p) basis set has been used to characterize
triply N-confused meso-tetraphenylporphyrins. According to our computations, there is no a direct correlation between stability and aromaticity
as already found for non-substituted confused porphyrins. The inclusion of these substituents in the calculations provokes
a decrease of the planarity and aromaticity of these macrocycles along with a notable rise of their relative stability with
respect to the non-substituted case. Steric repulsions, both among phenyl rings and β atoms in the pyrrolic rings, and among H atoms in the core of the macrocycles, dominate over aromaticity in the establishment
of the most stable conformation of each isomer. 相似文献
17.
Simic-Milosevic V Mehlhorn M Rieder KH Meyer J Morgenstern K 《Physical review letters》2007,98(11):116102
A scanning tunneling microscope operating at 5 K is used to induce the isomerization of single chloronitrobenzene molecules on Cu(111) and verify the reaction. The threshold voltage of (227+/-7) mV for this reaction is explained based on electron-induced vibrational heating. We propose that the isomerization is initiated by simultaneous excitation of two vibrational molecular modes via inelastically tunneling electrons. This excitation results in a shift of the distribution probability of chlorine and hydrogen positions, which facilitates their mutual exchange. 相似文献
18.
Forniés J Sicilia V Casas JM Martín A López JA Larraz C Borja P Ovejero C 《Dalton transactions (Cambridge, England : 2003)》2011,40(12):2898-2912
The mononuclear complexes [Pt(bzq)(S^S)] [S^S = pyrrolidinedithiocarbamate (pdtc 1), dimethyldithiocarbamate (dmdtc 2)] were prepared by reaction of [Pt(bzq)(NCMe)(2)]ClO(4) with an equimolecular amount of [NH(4)(pdtc)] and [Na(dmdtc)·2H(2)O] respectively in MeOH. Reactions of 1 and 2 with AgClO(4) in 1 : 1 and 2 : 1 molar ratios rendered the heteropolinuclear compounds [{Pt(bzq)(S^S)Ag}(2)](ClO(4))(2) (S^S = pdtc 3, dmdtc 4) and [{Pt(bzq)(S^S)}(2)Ag](ClO(4)) (S^S = pdtc 5, dmdtc 6) respectively. The X-ray studies on single crystals of 3 and 4 showed that both consist of tetranuclear [Pt(2)Ag(2)] clusters with the Pt-Ag and the Ag-Ag distances in the range of those corresponding to Pt-Ag dative bonds and argentophilic interactions. In 3 the tetranuclear [Pt(2)Ag(2)] clusters are connected into infinite polymeric chains by Pt···Pt metallophilic interactions (Pt···Pt = 3.1890(7) ?). The X-ray study on a single crystal of 5 showed that it is a polymer based on trinuclear [Pt(2)Ag] clusters containing two unsupported Pt-Ag dative bonds and connected by Ag-S bonds in such a way that the "Pt-Ag-S-Pt-Ag-S" atoms draw a zigzag polymeric chain. TD-DFT calculations carried out for 1 indicate that the lowest energy absorption band in CH(2)Cl(2) can be described as a mixture of (1)MLCT, (1)IL and (1)L'LCT transitions. Powdered samples of 1 at 298 K and 77 K show a green-yellow emission band coming mainly from a (3)LC excited state. However complex 2 shows "luminescence thermochromism": the colour of its luminescence changes from green-yellow at 77 K to orange-red at 298 K. The emission of the Pt-Ag clusters, 3-6, in the solid state, are due to excimeric (3)ππ and/or (3)MMLCT (dσ* →π*) low-lying excited states, indicating that the presence of silver in the clusters makes the "Pt(bzq)(S^S)" fragments interact to a large extent through Pt···Pt and/or π-π interactions. Solid 3 is a highly selective vapochromic compound towards acetonitrile although this behaviour is not fully reversible. 相似文献
19.
Parallel Newton two-stage iterative methods to solve nonlinear systems are studied. These algorithms are based on both the multisplitting technique and the two-stage iterative methods. Convergence properties of these methods are studied when the Jacobian matrix is either monotone or an H-matrix. Furthermore, in order to illustrate the performance of the algorithms studied, computational results about these methods on a distributed memory multiprocessor are discussed.This revised version was published online in October 2005 with corrections to the Cover Date. 相似文献
20.
Violeta Petkova 《Archiv der Mathematik》2005,84(4):311-324
Let
be a weighted space with weight . In this paper we show that for every Wiener-Hopf operator T on
and for every a I, there exists a function
such that
for all
Here (g)a denotes the function x g(x)eax for
and
where R+ is the spectral radius of the shift S : f(x) f(x–1) on
while
is the spectral radius of the backward shift S–1 : f(x) (P+f)(x+1) on
Moreover, there exists a constant C, depending on , such that
for every a I. If R– < R+, we prove that there exists a bounded holomorphic function v on
such that for
the function va is the restriction of v on the line
Received: 18 May 2004 相似文献