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1.
The structure of the title compound has been determined by X-ray crystallography. The octahedral arrangement of ligands about the iron(II) centre is somewhat distorted, with the axial NC–Fe–CN bond angle being 174.3(4)°. The oxidation of the tricyano-2,2,6,2- terpyridylferrate(II) anion by the peroxodisulfate anion has been investigated in water and in binary aqueous mixtures. The reaction follows a second order rate law, with a second-order rate constant of 0.126± 0.001dm3mol–1s–1 at 295.2K. The enthalpy and entropy of activation in water are 51.3±1.8kJmol–1 and –89±5JK–1mol–1 respectively. The rate is retarded on addition of organic cosolvent. The transfer chemical potential of the initial state from water into mixed solvents has been determined from solubility measurements, and compared with the transfer potential of the transition state. Solvent effects on the reaction are discussed in terms of initial state versus transition state solvation. 相似文献
2.
The ability of the monensin-producing organism Streptomyces cinnamonensis to bioconvert the (E)-and (Z)-isomers of nerolidol (= 3,7,1 1-trimethyldodeca-1,6,10-trien-3-ol) into new oxygenated products has been investigated. When a 3H-labelled racemic form of each sesquiterpene was added to fermentations of S. cinnamonensis, several new 3H-labelled products could be detected. Two products were isolated from bioconversion of (E)-nerolidol, the amide 8 and the 9 (Scheme 2), whereas four products were isolated from the bioconversion of (Z)-nerolidol, the epoxydiol 10 , triols 11 and 12 , and the tetrahydrofuryl alcohol 13 (Scheme 4). Products 9 – 13 were obtained as a 1 : 1 mixture of diastereoisomers, and 12 was shown to arise by the overall anti addition of two OH groups to the trisubstituted (Z)-double bond of (Z)-nerolidol. Both isomers of nerolidol as well as the acetylene 7 are inhibitors of monensin production in shake cultures of S. cinnamonensis. 相似文献
3.
A convenient and efficient four step synthesis of 2-methyl-5-(methylthio)benzothiazole is presented. 相似文献
4.
Aleksandr Zaichenko Dr. Daniel Schröder Prof. Dr. Jürgen Janek Prof. Dr. Doreen Mollenhauer 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(11):2395-2404
Recent experimental investigations demonstrated the generation of singlet oxygen during charging at high potentials in lithium/oxygen batteries. To contribute to the understanding of the underlying chemical reactions a key step in the mechanism of the charging process, namely, the dissociation of the intermediate lithium superoxide to oxygen and lithium, was investigated. Therefore, the corresponding dissociation paths of the molecular model system lithium superoxide (LiO2) were studied by CASSCF/CASPT2 calculations. The obtained results indicate the presence of different dissociation paths over crossing points of different electronic states, which lead either to the energetically preferred generation of triplet oxygen or the energetically higher lying formation of singlet oxygen. The dissociation to the corresponding superoxide anion is energetically less preferred. The understanding of the detailed reaction mechanism allows the design of strategies to avoid the formation of singlet oxygen and thus to potentially minimize the degradation of materials in alkali metal/oxygen batteries. The calculations demonstrate a qualitatively similar but energetically shifted behavior for the homologous alkali metals sodium and potassium and their superoxide species. Fundamental differences were found for the covalently bound hydroperoxyl radical. 相似文献
5.
Shantanu Mishra Doreen Beyer Kristjan Eimre Ricardo Ortiz Joaquín Fernndez‐Rossier Reinhard Berger Oliver Grning Carlo A. Pignedoli Roman Fasel Xinliang Feng Pascal Ruffieux 《Angewandte Chemie (International ed. in English)》2020,59(29):12041-12047
Triangular zigzag nanographenes, such as triangulene and its π‐extended homologues, have received widespread attention as organic nanomagnets for molecular spintronics, and may serve as building blocks for high‐spin networks with long‐range magnetic order, which are of immense fundamental and technological relevance. As a first step towards these lines, we present the on‐surface synthesis and a proof‐of‐principle experimental study of magnetism in covalently bonded triangulene dimers. On‐surface reactions of rationally designed precursor molecules on Au(111) lead to the selective formation of triangulene dimers in which the triangulene units are either directly connected through their minority sublattice atoms, or are separated via a 1,4‐phenylene spacer. The chemical structures of the dimers have been characterized by bond‐resolved scanning tunneling microscopy. Scanning tunneling spectroscopy and inelastic electron tunneling spectroscopy measurements reveal collective singlet–triplet spin excitations in the dimers, demonstrating efficient intertriangulene magnetic coupling. 相似文献
6.
7.
A new wavelet multigrid method 总被引:1,自引:0,他引:1
The standard multigrid procedure performs poorly or may break down when used to solve certain problems, such as elliptic problems with discontinuous or highly oscillatory coefficients. The method discussed in this paper solves this problem by using a wavelet transform and Schur complements to obtain the necessary coarse grid, interpolation, and restriction operators. A factorized sparse approximate inverse is used to improve the efficiency of the resulting method. Numerical examples are presented to demonstrate the versatility of the method. 相似文献
8.
Charl Ras Konrad Swanepoel Doreen Anne Thomas 《Journal of Optimization Theory and Applications》2017,172(3):845-873
An approximate Steiner tree is a Steiner tree on a given set of terminals in Euclidean space such that the angles at the Steiner points are within a specified error from \(120^{\circ }\). This notion arises in numerical approximations of minimum Steiner trees. We investigate the worst-case relative error of the length of an approximate Steiner tree compared to the shortest tree with the same topology. It has been conjectured that this relative error is at most linear in the maximum error at the angles, independent of the number of terminals. We verify this conjecture for the two-dimensional case as long as the maximum angle error is sufficiently small in terms of the number of terminals. In the two-dimensional case we derive a lower bound for the relative error in length. This bound is linear in terms of the maximum angle error when the angle error is sufficiently small in terms of the number of terminals. We find improved estimates of the relative error in length for larger values of the maximum angle error and calculate exact values in the plane for three and four terminals. 相似文献
9.
Lange H Maultzsch J Meng W Mollenhauer D Paulus B Peica N Schlecht S Thomsen C 《Langmuir : the ACS journal of surfaces and colloids》2011,27(11):7258-7264
We demonstrate a phase transfer method to create stable colloidal solutions of Au nanoparticles with 4-methoxypyridine ligands. We then investigate the adsorption behavior of 4-methoxypyridine onto gold surfaces by Raman spectroscopy, DFT calculations, and (1)H NMR. In contrast to unsubstituted pyridine and the frequently used (N,N-dimethylamino)pyridine (DMAP), a flat adsorption of 4-methoxypyridine on gold was found. 相似文献