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11.
Summary A set of hydrophilicity parameters in a normal-phase liquid chromatography of peptides is presented in order to clarify the
contribution of individual amino acid residues to peptide retention and to predict retention times. The retention of 100 peptides
was studied using normal-phase liquid chromatography on amide, diol and silica columns. An acetonitrile-water mixed solution
containing 0.2% trifluoroacetic acid +0.2% triethylamine was used as the mobile phase in a linear gradient elution system.
The contribution of each residue upon retention was calculated by linear multiple regression analysis. This paper described
the contribution values as “hydrophilicity retention coefficients”. Using these hydrophilicity retention coefficients, retention
times could be predicted for peptides of known amino acid content and sequence. A set of hydrophilicity retention coefficients
on each column was successfully explained by contributions to the degree of retention. 相似文献
12.
Xavier Fradera Jordi Poater Sílvia Simon Miquel Duran Miquel Solà 《Theoretical chemistry accounts》2002,108(4):214-224
This article presents an overview of recent advances in the study of electron pairing through the use of localization and
delocalization indices obtained from double integration over atomic basins of the exchange–correlation density in the framework
of the atoms-in-molecules theory. These localization and delocalization indices describe the intra- and interatomic distribution
of the electron pairs in a molecule. The main results of the application of these second-order indices to the analysis of
molecular structure and chemical reactivity are briefly reviewed. It is shown that localization and delocalization indices
represent a powerful tool to describe the electron-pair structure of molecules, which, in turn, provides deeper insight into
relevant chemical phenomena such as electron correlation effects and the formation of localized α, β electron pairs.
Received: 8 April 2002 / Accepted: 26 June 2002 / Published online: 6 September 2002
Acknowledgements. Financial help was furnished by the Spanish DGES projects no. PB98-0457-C02-01 and BQU2002-04112-C02-02. J.P. thanks the
Departament d'Universitats, Recerca i Societat de la Informació de la Generalitat de Catalunya for benefiting from a doctoral
fellowship, no. 2000FI-00582. M.S. is indebted to the Departament d'Universitats, Recerca i Societat de la Informació of the
Generalitat de Catalunya for financial support through the Distinguished University Research Promotion, 2001. We also thank
the Centre de Supercomputació de Catalunya for providing us with computing facilities.
Correspondence to: M. Solà e-mail: miquel.sola@udg.es 相似文献
13.
14.
The main thermodynamic characteristics of the adsorption of haloadamantanes on graphitized thermal carbon black were determined by experimental measurements and by calculations in terms of molecular-statistic theory of adsorption. Using experimental data, the Kovac retention indices were calculated and the optimum conditions for gas-chromatographic separation of haloadamantanes on stationary phases with different polarity were elucidated. The influence of the cage effect in the adamantane unit on the chromatographic properties of haloadamantanes was established. 相似文献
15.
Comparative molecular similarity indices analysis (CoMSIA), a three-dimensional quantitative structure activity relationship (3D QSAR) paradigm, was used to examine the correlations between the calculated physicochemical properties and the in vitro activities (3'-processing and 3'-strand transfer inhibition) of a series of human immunodeficiency virus type 1 (HIV-1) integrase inhibitors. The training set consisted of 34 molecules from five structurally diverse classes: salicylpyrazolinones, dioxepinones, coumarins, quinones, and benzoic hydrazides. The data set was aligned using extrema of molecular electrostatic potentials (MEPs). The predictive ability of the resultant model was evaluated using a test set comprised of 7 molecules belonging to a different structural class of thiazepinediones. A CoMSIA model using an MEP-based alignment showed considerable internal as well external predictive ability (r2(cv) = 0.821, r2(pred) = 0.608 for 3'-processing; and r2(cv) = 0.759, r2(pred.) = 0.660 for 3'-strand transfer). 相似文献
16.
17.
The effect of the solute sample size on the measurement of temperature-programmed retention indices (ITP) has been studied on glass capillary columns with different stationary phases, film thicknesses, and temperature programs. The sample capacity of a solute is little affected by the parameters of temperature program, i. e. initial temperature and heating rate. However, it has been found that in a temperature programmed run, allowable sample sizes for high ITP values are lower than for low ITP values. About 10 ng of each compound is recommended as the sample size for accurate measurement of ITP values on commonly used capillary columns. 相似文献
18.
Jose L. Zurita Maria L. G. de Soria Miguel A. Postigo Miguel Katz 《Journal of solution chemistry》1987,16(2):163-170
Densities, viscosities, enthalpies, vapor-liquid equilibria, and surface tensions were determined at 25°C for the 2-propanol+dichloromethane system. From the experimental results excess volumes, viscosities, enthalpies, Gibbs energies, and excess surface tensions were calculated. An attempt has been made to explain the observed deviations from ideal behavior on the basis of intermolecular interactions. 相似文献
19.
Summary Retention indices and their energy equivalents were determined for ten alkylthiazoles analysed on the stationary phases Apiezon
L, Triton X-305 and Carbowax 1000. It was found that the energy contributions of identical alkyl groups to the partial molar
free energy of sorption of a molecule are not equivalent. Smaller energy contribututions are due to the α-position of alkyl
groups with respect to the heteroatoms in the thiazole ring (α-effect). This effect was most pronounced for 2-alkylthiazoles.
Higher sorption energies were found for dimethylthiazoles with two methylgroups in a vicinal position. The retention indices
were predicted for ten other di- and tri-substituted methyl, ethyl and propyl thiazoles on the basis of the so-called α- and
ortho-effects. The predicted values are in good agreement with the experimentally determined values.
Dedicated to Prof. Dr. E. sz. Kováts (Ecole Polytechnique Fédérale de Lausanne) on the occasion of his sixtieth birthday. 相似文献
20.
This work presents linear temperature programmed retention indices on the columns with stationary phases of 5% phenylpolydimethyl silicone of 389 organic compounds, including extractive substances of plant tissues and environmentally important compounds. Certain factors which influence the values and reproducibility of retention indices during gas chromatographic analysis of multicomponent mixtures are discussed. 相似文献