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Photoelectron Spectra and Molecular Properties. 133. Trifluoromethyldisulfane and Derivates F3CSSX (X?CF3, F, Cl, Br) The He(I) photoelectron spectra of trifluoromethyldisulfane F3CSSH and its derivatives F3CSSX (X?CF3, F, Cl, Br) are assigned by Koopmans correlations, IE = ?ε, with MNDO eigenvalues and by radical cation state comparison. Of special interest are the n/n splittings, which amount to 1.15 eV F3C? SS? F or 0.87 eV in F3? SS? Cl, and the dependance of which on the dihedral angle ω(XS? SX), on the SS bond length and on the acceptor effect of the F3C substituents is discussed. 相似文献
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A. Phirouznia L. Javadian J. Poursamad Bonab K. Jamshidi-Ghaleh 《Applied Physics A: Materials Science & Processing》2014,116(4):2107-2111
Low field response function calculations have been performed on a two-dimensional electron gas with well-defined electron-surface roughness scattering. The Lindhard model was employed to compute the response function. In particular, detailed investigations were made on the system searching for an interplay between surface roughness with well-defined correlation function, (characterizes by asperity height and correlation length) spatial confinement and the dielectric function. We analyze to what extent the normal behavior and functionality of dielectric function of two-dimensional devices are modified by random scattering events caused by the contribution from the surface roughness. Results of the current work indicate that contribution of the surface roughness on scattering and absorption process could not be considered as an underestimating effect. We find, however, that functionality of the dielectric function seems to be quite independent of the particular roughness features. 相似文献
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Masoumeh Ighaei Bonab Jaber Jahanbin Sardroodi Alireza Rastkar Ebrahimzadeh Faramarz Mehrnejad 《Journal of the Iranian Chemical Society》2017,14(2):357-364
Structural modification of curcumin represents a strategy to improve its stability, water solubility, pharmaceutical properties and bioactivity. In this context, numerous structural analogues of curcumin, including curcuminoids, have been developed. In this paper, the precise density functional theory computations were used for investigating the electronic and geometrical structure of curcumin and some of its derivatives. The chemical activity of the considered molecules was investigated with the help of the global softness and hardness concepts. Among the studied molecules, bisdemethoxycurcumin had the most chemical activity and hexahydrocurcumin had the most stable structure. Among two isomers of the curcumin, the enol isomer was found to be active. 相似文献
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Smailii Parisa Pakroo Raziye Mohammadkhani Ramin Jafarian Vahab Kabiri Esfahani Farhad Hassani Leila 《Journal of the Iranian Chemical Society》2020,17(1):127-134
Journal of the Iranian Chemical Society - Herein, we investigated the interaction of cisplatin loaded on GO (GO@CDDP) with two regulatory sequences, BRCA1 and BRCA2, synthesized from ssDNA based on... 相似文献
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Matthew R. Brantley Michael E. PettitBrett Harper Brooke BrownTouradj Solouki 《Analytica chimica acta》2016
Peak broadening in ion mobility (IM) is a relatively predictable process and abnormally broad peaks can be indicative of the presence of unresolved species. Here, we introduce a new ion mobility peak fitting (IM_FIT) software package for automated and systematic determination of traveling wave ion mobility (TWIM) unresolved species. To identify IM unresolved species, the IM_FIT software generates a trend line by plotting ions' mobility peak widths as a function of their arrival times. Utilizing user-defined thresholds, IM_FIT allows for automated and rapid detection of ions that deviate from the peak width trend line. To demonstrate the advantages of IM_FIT for automated detection of IM unresolved species, IM-mass spectrometry (IM-MS) data from a sample mixture containing polypropylene glycol and multiple peptides were analyzed. A total of 14 out of the 34 observed singly-charged IM peaks above 5% relative abundance (i.e., signal-to-noise ratios above ∼200) were tagged as potentially co-eluting ions by IM_FIT. Subsequently, the 14 IM peaks tagged as potentially unresolved (presumably, peaks corresponding to co-eluting compounds), were further analyzed by automated IM deconvolution (AIMD), liquid chromatography-IM-MS (LC-IM-MS), and/or ultra-high resolution mass spectrometry. Using the aforementioned techniques, more than 85% of the tagged IM peaks (12 out of 14) were confirmed to contain co-eluting ions. As an additional new finding, IM_FIT facilitated the discovery of an unexpected sequence-scrambled y-type fragment ion. 相似文献
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