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81.
Summary Cyclic conjugation in phenes is examined by means of theBosanac-Gutman-Aihara method. In contrast to the predictions based on the analysis ofKekulé orClar structures, we find that when going along the hexagons of a phene molecule, cyclic conjugation varies in a rather non-uniform manner. In contrast to a number of other homologous series of benzenoid hydrocarbons, the intensity of cyclic conjugation in phenes increases when going towards the center of the molecule.
Theoretische Untersuchung der cyclischen Konjugation in Phenen: Einige bisher unbekannte Eigenschaften
Zusammenfassung Die cyclische Konjugation in Phenen wird mittels derBosanac-Gutman-Aihara-Methode untersucht. Im Gegensatz zu auf der Analyse vonKekulé- oderClar-Strukturen beruhenden Voraussagen variiert die cyclische Konjugation entlang der Sechsecke eines Phenmoleküls ziemlich unregelmäßig. Anders als bei anderen homologen benzenoiden Kohlenwasserstoffen nimmt bei Phenen die Intensität der cyclischen Konjugation zum Zentrum des Moleküls hin zu.相似文献
82.
D. M. Petrović-Djakov J. M. Filipović Lj. P. Vrhovac J. S. Veličković 《Journal of Thermal Analysis and Calorimetry》1996,46(6):1681-1686
The kinetics of the AIBN-initiated free radical bulk polymerization of fiveo-alkylphenyl methacrylates was studied by means of DSC in the temperature range 353–373 K, and the enthalpy of polymerization, the overall reaction rate constant and the activation energy were determined. The results were compared with those published recently on correspondingp-alkylaryl methacrylates. All measured reaction rate constants were found to increase with increasing temperature and to decrease with increasingo-alkyl substituent mass and size. It was shown thato-substituents influence the rates of polymerization to a greater extent thanp-substituents. At about 373 K, all differences in rate, most probably resulting from steric hindrance caused by the alkyl groups, disappear in both series, a phenomenon earlier observed for dimethyl phenyl methacrylates.This work was supported by the Ministry of Science of the Republic of Serbia. 相似文献
83.
Sherif El-Basil Gani Jashari Jan V. Knop Nenad Trinajstić 《Monatshefte für Chemie / Chemical Monthly》1984,115(11):1299-1312
The reduced graph model, when used in conjunction with the search trees method, provides a novel combinatorial procedure for the enumeration and generation ofKekulé structures. The procedure is suited for large benzenoid hydrocarbons consisting of cata- and thin peri-condensed parts.
Zur Anwendung des Reduced Graph Model im Zusammenhang mit Search Trees zur Ermittlung der Anzahl möglicherKekulé-Strukturen
Zusammenfassung Das Modell erlaubt mit der im Titel genannten Kombination eine neuartige Methode zur Ermittlung und Generierung vonKekulé-Strukturen. Das Verfahren ist für große benzoide Kohlenwasserstoffe geeignet, die aus cata- und (dünnen) peri-kondensierten Teilstrukturen bestehen.相似文献
84.
A study was made of the difference occurring in ammonium nitrate during investigation by DTA and by DSC. The results show that the DTA of ammonium nitrate (p.a.) is accompanied by the crystal transformation IV III II I and melting. During DSC investigation of the same ammonium nitrate samples, the salt undergoes the transformations IV III and IV II in parallel; then follow the crystal transformations III II I and melting. The investigation conditions and the history of the samples do not essentially influence the crystal transformations during thermal analysis.
Zusammenfassung Bei DTA und DSC von Ammoniumnitrat zu beobachtende Unterschiede wurden untersucht. Bei der DTA von p.a. Ammoniumnitrat verlaufen die Kristallumwandlungen IV III II I sowie der Schmelzvorgang. Während der DSC der gleichen Ammoniumnitratproben verlaufen die Übergänge IV III und IV II parallel, worauf die Kristallumwandlungen III II I und der Schmelzvorgang folgen. Die experimentellen Bedingungen und die Vorgeschichte der Proben hat keinen wesentlichen Einfluß auf die während der thermischen Analyse verlaufenden Kristallumwandlungen.
. ( ..) IV III II I . , IV III IV II - , III II ar I . .相似文献
85.
The perfect matching vector and forcing and the Kekulé-vector of cata-benzenoids are defined. Two theorems are given which
set the sufficient and necessary conditions for HKZ-vector (Harary et al. J Math Chem 6:295, 1991) and Kekulé-vector in cata-benzenoids.
Additional two theorems are obtained which give sharp bounds for the modules of HKZ- and Kekulé vectors.
Dedicated to Professor Tadeusz Marek Krygowski on the happy occasion of his 70th birthday. 相似文献
86.
Kovacević B Rozman M Klasinc L Srzić D Maksić ZB Yañez M 《The journal of physical chemistry. A》2005,109(37):8329-8335
Gas-phase H/D exchange experiments with CD3OD and D2O and quantum chemical ab initio G3(MP2) calculations were carried out on protonated histidine and protonated histidine methyl ester in order to elucidate their bonding and structure. The H/D exchange experiments show that both ions have three equivalent fast hydrogens and one appreciably slower exchangeable hydrogen assigned to the protonated amino group participating in a strong intramolecular hydrogen bond (IHB) with the nearest N(sp2) nitrogen of the imidazole fragment and to the distal ring NH-group, respectively. It is taken for granted that the proton exchange in the IHB is much faster than the H/D exchange. Unlike in other protonated amino acids (glycine, proline, phenylalanine, tyrosine, and tryptophan) studied earlier, the exchange rate of the carboxyl group in protonated histidine is slower than that of the amino group. The most stable conformers and the enthalpies of neutral and protonated histidine and its methyl ester are calculated at the G3(MP2) level of theory. It is shown that strong intramolecular hydrogen bonding between the amino group and the imidazole ring nitrogen sites is responsible for the stability and specific properties of the protonated histidine. It is found that the proton fluctuates between the amino and imidazole groups in the protonated form across an almost vanishing barrier. Proton affinity (PA) of histidine calculated by the G3(MP2) method is 233.2 and 232.4 kcal mol(-1) for protonation at the imidazole ring and at the amino group nitrogens, respectively, which is about 3-5 kcal mol(-1) lower than the reported experimental value. 相似文献
87.
The experimental parameters of cathodic stripping chronopotentiometry of chloride at a silver-film electrode are investigated and optimized. The chloride preconcentration is achieved in the form of silver chloride by a controlled potential oxidation of the working electrode under vigorous stirring. Cathodic stripping of the deposit is obtained by the constant current, under the condition of diffusive mass transfer. Deaeration of the solution is not necessary. A detection limit of 35 μ dm−3 (10−6 mol dm−3) is obtained at a deposition time of 180 s, with a reproducibility of 6.7 % (expressed as relative standard deviation, RSD). 相似文献
88.
We have developed conformational preference functions and a hierarchy of algorithms that can evaluate the success of each hydrophobicity scale in predicting protein secondary conformation. The results of such evaluation are shown for fiftyfive different scales with respect to their ability to predict -helix, -sheet and coil structure in three testing sets of proteins: five integral membrane proteins, twelve -class and sixteen -class soluble proteins. Our scale of conformational parameters is the best predictor of secondary structure segments in membrane proteins and -class proteins. The success rate and correlation coefficient for -helix conformation in membrane proteins are 76% and 0.46 respectively, which is superior to the performance measures attained with other prediction schemes. Evaluation of solution hydrophobicity scales, often used to predict transmembrane segments in membrane proteins, indicated absence of correlation in prediction of helix segments and experimental results for the conformation of membrane proteins. Such scales have better performance (correlation coefficient around 0.30) in predicting sheet conformation in the -class proteins. 相似文献
89.
The construction of the Z-counting polynomial for edge-weighted graphs is discussed.Dedicated to Professor Haruo Hosoya (Tokyo) on the occasion of his 55th birthday for enriching chemical graph theory with the elegant concept of the Z-counting polynomial. 相似文献
90.
Equilibrium and kinetic studies of ion exchange of a complex leach liquor from coal ash, with strongly basic resins and a liquid ion exchanger are reported. The multi-component system was studied by determining the composition of the effluents and by non-destructive analysis of the loaded ion exchangers by XRF spectrometry. In the case of column operation, the elution processes were investigated by the same method, which was very appropriate for non-destructive monitoring of resin regeneration steps done repeatedly with the same resin sample. 相似文献