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51.
Dr. Agnieszka Janiak Prof. Dr. Urszula Rychlewska Dr. Marcin Kwit Urszula Stępień Dr. Krystyna Gawrońska Prof. Dr. Jacek Gawroński 《Chemphyschem》2012,13(6):1500-1506
Stereoisomers of one of the most important organic compounds, tartaric acid, optically active and meso as well as the ester or amide derivatives, can show diverse structures related to the rotation around the three carbon–carbon bonds. This study determines the controlling factors for conformational changes of these molecules in vacuo, in solution, and in the crystalline state using DFT calculations, spectroscopic measurements, and X‐ray diffraction. All structural variations can be logically accounted for by the possibility of formation and breaking of hydrogen bonds between the hydroxy or amide donors and oxygen acceptors, among these the hydrogen bonds that close five‐membered rings being the most stable. These findings are useful in designing molecular and crystal structures of highly polar, polyfunctional, chiral compounds. 相似文献
52.
Nazar Trotsko Jakub Krl Agata Siwek Monika Wujec Urszula Kosikowska Anna Malm 《Heteroatom Chemistry》2012,23(1):117-121
By the reaction of hydrazides of 4‐(4‐halogenophenyl)‐4H‐1,2,4‐triazol‐3‐yl‐sulfanyl acetic acid with isothiocyanate, 1‐acyl‐4‐substituted thiosemicarbazide derivatives ( 7–19 ) were obtained. The cyclization of compounds ( 7–19 ) in the presence of 2% NaOH led to the formation of compounds ( 20–26 ) containing two 1,2,4‐triazole rings connected by a methylenesulfanyl group. The new compounds were tested for their in vitro antimicrobial activity. Some of the tested compounds ( 9, 12, 18, 21, 22 ) showed activity against the reference strains of Gram‐positive bacteria with the MIC (minimal inhibitory concentration) = 125 to >1000 μg/mL. © 2011 Wiley Periodicals, Inc. Heteroatom Chem 23:117–121, 2012; View this article online at wileyonlinelibrary.com . DOI 10.1002/hc.20758 相似文献
53.
Niko Guskos Spiros Glenis Janusz Typek Grzegorz Zolnierkiewicz Pawel Berczynski Kamil Wardal Aleksander Guskos Daniel Sibera Dariusz Moszyński Witold Lojkowski Urszula Narkiewicz 《Central European Journal of Physics》2012,10(2):470-477
Fine particles of ZnFe2O4 were synthesized by a wet chemical method in the (80 wt.% Fe2O3 + 20 wt.% ZnO) system. The morphological and structural properties of the mixed system were investigated by scanning electron microscopy, X-ray diffraction, inductively coupled plasma atomic emission, and X-ray photoelectron spectroscopy. The major phase was determined to be the ZnFe2O4 spinel with particle size of 11 nm. The magnetic properties of the material were investigated by ferromagnetic resonance (FMR) in the temperature range from liquid helium to room temperature. A very intense, asymmetric FMR signal from ZnFe2O4 nanoparticles was recorded, which has been analyzed in terms of two Callen-lineshape lines. Temperature dependence of the FMR parameters was obtained from fitting the experimental lines with two component lines. Analysis of the FMR spectra in terms of two separate components indicates the presence of strongly anisotropic magnetic interactions. 相似文献
54.
Andrzej Gzella Urszula Wrzeciono Wolfram Pppel 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):1161-1163
The structure analyses of racemic 3‐chloro‐1‐(4‐morpholino‐5‐nitroimidazol‐1‐yl)propan‐2‐ol, C10H15ClN4O4, (II), and 3‐chloro‐1‐(5‐morpholino‐4‐nitroimidazol‐1‐yl)propan‐2‐ol, C10H15ClN4O4, (III), have been undertaken in order to determine the position of the morpholine residue in these two isomers. The morpholine residue in (II) is connected at the 4‐position, while in (III), it is connected at the 5‐position of the imidazole ring. The morpholine mean planes and nitro groups in the two compounds deviate from the imidazole planes to different extents. The nitro groups in (II) and (III) take part in the conjugation system of the imidazole rings. In consequence, the exocyclic C—N bonds are significantly shorter than the normal single Csp2—NO2 bond and the nitro groups in (II) and (III) show an extraordinary stability on treatment with morpholine and piperidine [Gzella, Wrzeciono & Pöppel (1999). Acta Cryst. C 55 , 1562–1565]. In the crystal lattice, the molecules of both compounds are linked by O—H?N and C—H?O intermolecular hydrogen bonds. 相似文献
55.
This work presents spectroscopic studies and electrochemical characterization of Cu(II)—dicyandiamide (DCDA) complex formation. The range of conditions leading to the precipitation of the complex is significantly larger than that presented in the literature. In all cases the stoichiometry of the compound is: [Cu(DCDA)2(SO4)(H2O)5). The spectroscopic data suggest that DCDA is a monodentate ligand forming a bond with Cu2+ via the nitryl nitrogen. Electroreduction of this complex is a two-step process occurring through a Cu(I)—DCDA intermediate. 相似文献
56.
Urszula Kosikowska Monika Wujec Nazar Trotsko Wojciech Ponka Piotr Paneth Agata Paneth 《Molecules (Basel, Switzerland)》2021,26(1)
The development of drug-resistant bacteria is currently one of the major challenges in medicine. Therefore, the discovery of novel lead structures for the design of antibacterial drugs is urgently needed. In this structure–activity relationship study, a library of ortho-, meta-, and para-fluorobenzoylthiosemicarbazides, and their cyclic analogues with 1,2,4-triazole scaffold, was created and tested for antibacterial activity against Gram-positive bacteria strains. While all tested 1,2,4-triazoles were devoid of potent activity, the antibacterial response of the thiosemicarbazides was highly dependent on substitution pattern at the N4 aryl position. The optimum activity for these compounds was found for trifluoromethyl derivatives such as 15a, 15b, and 16b, which were active against both the reference strains panel, and pathogenic methicillin-sensitive and methicillin-resistant Staphylococcus aureus clinical isolates at minimal inhibitory concentrations (MICs) ranging from 7.82 to 31.25 μg/mL. Based on the binding affinities obtained from docking, the conclusion can be reached that fluorobenzoylthiosemicarbazides can be considered as potential allosteric d-alanyl-d-alanine ligase inhibitors. 相似文献
57.
Hoffmann M Plutecka A Rychlewska U Kucybala Z Paczkowski J Pyszka I 《The journal of physical chemistry. A》2005,109(20):4568-4574
New bis(imidazo)pyridine dye has been synthesized and tested as a potential photoinitaitor for free-radical polymerization induced with the visible emission of an argon ion laser. The X-ray analysis based on data collected at 170 and 130 K, as well as density functional theory (DFT) calculations, revealed the presence of two different forms of imidazopyridine rings within the same molecule. These two forms of the same moiety had not only different geometries but different electronic structures as well. One of the imidazopyridine rings was in the ionic form, while the other was in the meso-ionic form. DFT calculations provided an explanation for such an observed phenomena. The averaging of ionic and meso-ionic forms of imidazopyridine rings within the same molecule is hindered because of an attractive interaction between them. Analysis of electronic density revealed that, indeed, a new type of bonding is formed as the result of an overlap between pi aromatic and pi C=O molecular orbitals. This bonding, like the hydrogen bond, is primarily of electrostatic character, and its energy was estimated at 3.5 kcal/mol. 相似文献
58.
Cherng-Chyi Tzeng Urszula Rychlewska Derek J. Hodgson Raymond P. Panzica 《Journal of heterocyclic chemistry》1986,23(1):33-42
The first examples of the unknown pyrazino[2,3-e]-as-triazine ring system, that is, the 6,7-dihydroxy-5,6,7,8-tetrahydropyrazino[2,3-e]-as-triazines, have been prepared by ring closure of selected 5,6-diamino-as-triazines with 40% aqueous glyoxal. These 4-azapteridines experience a novel exchange process with alcohols at the C(7)-position. When dissolved in alcohol and stirred at room temperature, the 7-alkoxy, 6-hydroxy analogues are formed and isolated. In fact, during ring closure, if alcohols are used as the solvent, only the latter compounds are obtained. Initially, cyclization of the ortho-diamino-as-triazines with glyoxal proceeds in a stereoselective manner giving rise to both the cis and trans adducts. A single-crystal X-ray diffraction study has determined the predominant and most stable adduct to be the trans (R,R or S,S) isomer. Spectroscopy (nmr) has verified the intermediacy of the cis adduct, but because of the aforementioned exchange process only the trans isomer is isolated. The site of exchange on these σ-adducts has been rigorously established as C(7). A plausible reaction mechanism by which this exchange process occurs is presented. 相似文献
59.
Foldamer population of imide triads derived from (R,R)-1,2-diaminocyclohexane was studied with the use of 1H NMR and CD spectroscopy, as well as computational modeling. Two stable foldamers of C and S shape, having correspondingly M and P helicity, are found to differ very little in energy. However, their interaction with the solvent results in significant shift of the equilibrium. For the interaction with aromatic solvent molecules a sandwich-type donor-acceptor model, stabilizing the S foldamer, is proposed. The limitations of the NMR and CD methods for studying the foldamer equilibrium in solution are discussed, pointing to the inadequacy of static computational models of CD spectra, not including the effect of rotation of the imide chromophores in the dynamic model of real molecules. 相似文献
60.
Determination of thermodynamic properties of isotactic poly(1-butene) at infinite dilution using density and inverse gas chromatography 总被引:2,自引:0,他引:2
The partial molar volumes, V1(M), and the molar volume of isotactic crystalline low-molecular-weight poly(1-butene), iPBu-1, V1, have been calculated from the measured density of {iPBu-1 + solvent (n-hexane, n-heptane, n-nonane, n-decane, p-xylene, cyclohexane and chloroform)} systems. Some of the thermodynamic quantities were also obtained for the iPBu-1 with eight hydrocarbons (n-octane, n-decane, n-undecane, n-dodecane, n-tridecane, o-xylene, m-xylene, p-xylene) by the method of inverse gas chromatography at various temperatures. The weight fraction activity coefficients of the solvent at infinite dilution, omega2(infinity) and the Flory-Huggins thermodynamic interaction parameters, chi21(infinity), between polymer and solvents were determined. The partial molar free energy, deltaG2(infinity), the partial molar heat of mixing, deltaH2(infinity), at infinite dilution and the polymer solubility parameter, delta1, were calculated. Additionally, the (solid + liquid) binary mixtures equilibria, SLE, of iPBu-1 with three hydrocarbons (n-octane, n-decane and m-xylene) were studied by a dynamic method. By performing these experiments over a large concentration range, the T-x phase diagrams of the polymer-solvent systems were constructed. The excess Gibbs energy models were used to describe the nonideal behaviour of the liquid phase. The omega2(infinity) were determined from the solubility measurements and were predicted by using the UNIFAC FV model. 相似文献