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61.
62.
Arthur Ertl 《Monatshefte für Chemie / Chemical Monthly》1914,35(10):1427-1430
Ohne Zusammenfassung 相似文献
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Varin T Gubler H Parker CN Zhang JH Raman P Ertl P Schuffenhauer A 《Journal of chemical information and modeling》2010,50(12):2067-2078
The main goal of high-throughput screening (HTS) is to identify active chemical series rather than just individual active compounds. In light of this goal, a new method (called compound set enrichment) to identify active chemical series from primary screening data is proposed. The method employs the scaffold tree compound classification in conjunction with the Kolmogorov-Smirnov statistic to assess the overall activity of a compound scaffold. The application of this method to seven PubChem data sets (containing between 9389 and 263679 molecules) is presented, and the ability of this method to identify compound classes with only weakly active compounds (potentially latent hits) is demonstrated. The analysis presented here shows how methods based on an activity cutoff can distort activity information, leading to the incorrect activity assignment of compound series. These results suggest that this method might have utility in the rational selection of active classes of compounds (and not just individual active compounds) for followup and validation. 相似文献
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Interaction of hydrogen with RuO2(110) surfaces: activity differences between various oxygen species
The interaction of hydrogen with RuO(2)(110) surfaces was studied by means of thermal desorption and vibration spectroscopies. The stoichiometric surface exposes two types of coordinatively unsaturated atoms: double-bonded O-bridge and five-fold-bonded Ru-cus, while at the O-rich surface the Ru-cus atoms are covered with single-bonded O-cus. On the stoichiometric RuO(2)(110) surface at 90 K, H(2) either adsorbs molecularly on Ru-cus sites or dissociates and forms with O-bridge an H(2)O-like surface group. If, in addition, also O-cus is present at the surface, hydrogen interacts exclusively with this species forming H(2)O-cus. This demonstrates that hydrogen reacts much more readily with O-cus than with O-bridge as expected from the reduced bond order and smaller binding energy of O-cus. It is furthermore shown that at surface temperatures below 90 K free coordinatively unsaturated Ru-cus sites are needed to activate the incoming H(2) molecules prior to any reaction with O-cus or O-bridge. Generally, Ru-cus sites play a key role for reactions of a number of molecules at the RuO(2)(110) surface. These findings are supported by recent DFT-based calculations but are at variance with other reports. 相似文献
68.
F. Frenkel J. Häger W. Krieger H. Walther G. Ertl J. Segner W. Vielhaber 《Chemical physics letters》1982,90(3):225-229
Rotational state populations and angular distributions of NO molecules were determined after the scattering of a supersonic beam from a graphite surface at different surface temperatures. The angular distributions exhibit an isotropic and a specular part. The rotational population of the scattered molecules can be described by Boltzmann distributions with identical temperatures for both electronic ground states2Π½ and2Π3/2 and both scattering components. The rotational temperature agrees with the surface temperature below 170 K and converges to a constant value of 250 K for surface temperatures higher than 350 K. 相似文献
69.
Savinova ER Scheybal A Danckwerts M Wild U Pettinger B Doblhofer K Schlögl R Ertl G 《Faraday discussions》2002,(121):181-98; discussion 229-51
The aim of this work is to elucidate the initial steps of the electrochemical oxidation of Ag(111) in alkaline electrolytes. We use electrochemical as well as ex situ (XPS) and in situ (SHG) spectroscopic techniques to reconstruct the Ag(111)/electrolyte interface as a complex dynamic entity. Moving in the direction from negative to positive potentials we first observe specific adsorption of hydroxide ions, which starts at ca. -1.1 V vs. Ag/Ag2O in 0.1 M NaOH. SHG data prove that hydroxide retains its negative charge. At -0.3 V oxidation of the surface sets in with the formation of negatively charged adsorbed oxygen species and Ag+ ions, which give rise to peaks at 528.2 +/- 0.2 eV and at 367.7 eV in the O 1s and the Ag 3d(5/2) XP spectra, respectively. Around -0.1 V the adlayer is transformed into an ordered surface oxide phase which grows via a nucleation and growth mechanism. Above the reversible Ag/Ag2O potential the 2D Ag(I) oxide transforms into a 3D Ag(I) oxide. The electrochemical oxidation is compared with the previously studied gas-phase process, demonstrating both remarkable similarities as well as some differences. 相似文献
70.
Crystal and Molecular Structure, of S4N4 · 2C7H8 The structure of the title compound has been determined from threedimensional X-ray data. Crystals are monoclinic, with unit cell dimenions a = 16.532 Å, b = 8.563 Å, c = 10.880 Å, β = 103.2°, space group C? C2/c and Z = 4. Least squares refinement, by use of 1132 independent reflections measured on a diffractometer has reached 3.9%. In the S4N4·2C7H8 molecules the organic components are linked to two sulfur atoms of the S4N4, ring each. 相似文献