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31.
D.L. Wainstein A.I. Kovalev Cs. Ducso T. Jaszi P. Basa Zs.J. Horvath T. Lohner P. Petrik 《Physica E: Low-dimensional Systems and Nanostructures》2007,38(1-2):156
Si nanocrystals were formed in the non-stoichiometric Si-enriched SiNx low-pressure chemical vapor deposited (LPCVD) coatings on Si wafers treated by various modes. The coating structure as a function of technological conditions was investigated by ellipsometry and X-ray photoelectron spectroscopy (XPS) depth profiling. It was found that nanocomposites on base of SiNx films enriched by Si have a complex multilayered structure varying in dependence of deposition and annealing parameters. Analysis of the XPS spectra and Si 2s peaks shows the existence and quantity of four chemical structures corresponding to the Si–O, Si–N states, nanocrystalline and amorphous Si. The XPS results show evolution of the chemical structure of silicon nitride and formation of Si nanocrystals. It was found:
- • The LPCVD technology of nanocrystals formation allows to get enough high concentration of Si nanocrystals on different depths from the sample surface.
- • The volume fraction of nanocrystalline and amorphous Si is changed with depth; this relation depends from SiNx composition and annealing parameters.
- • XPS detects these two phase compositions of Si nanoparticles in SiNx and SiO2 layers. The ellipsometry, HR-TEM, and XPS results are in good agreement.
Keywords: Nano crystals; Si 相似文献
32.
33.
Fraser MG Clark CA Horvath R Lind SJ Blackman AG Sun XZ George MW Gordon KC 《Inorganic chemistry》2011,50(13):6093-6106
The syn and anti isomers of the bi- and trinuclear Re(CO)(3)Cl complexes of 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinapthalene (HATN-Me(6)) are reported. The isomers are characterized by (1)H NMR spectroscopy and X-ray crystallography. The formation of the binuclear complex from the reaction of HATN-Me(6) with 2 equiv of Re(CO)(5)Cl in chloroform results in a 1:1 ratio of the syn and anti isomers. However, synthesis of the trinuclear complex from the reaction of HATN-Me(6) with 3 equiv of Re(CO)(5)Cl in chloroform produces only the anti isomer. syn-{(Re(CO)(3)Cl)(3)(μ-HATN-Me(6))} can be synthesized by reacting 1 equiv of Re(CO)(5)Cl with syn-{(Re(CO)(3)Cl)(2)(μ-HATN-Me(6))} in refluxing toluene. The product is isolated by subsequent chromatography. The X-ray crystal structures of syn-{(Re(CO)(3)Cl)(2)(μ-HATN-Me(6))} and anti-{(Re(CO)(3)Cl)(3)(μ-HATN-Me(6))} are presented both showing severe distortions of the HATN ligand unit and intermolecular π stacking. The complexes show intense absorptions in the visible region, comprising strong π → π* and metal-to-ligand charge-transfer (MLCT) transitions, which are modeled using time-dependent density functional theory (TD-DFT). The energy of the MLCT absorption decreases from mono- to bi- to trinuclear complexes. The first reduction potentials of the complexes become more positive upon binding of subsequent Re(CO)(3)Cl fragments, consistent with changes in the energy of the MLCT bands and lowering of the energy of relevant lowest unoccupied molecular orbitals, and this is supported by TD-DFT. The nature of the excited states of all of the complexes is also studied using both resonance Raman and picosecond time-resolved IR spectroscopy, where it is shown that MLCT excitation results in the oxidation of one rhenium center. The patterns of the shifts in the carbonyl bands upon excitation reveal that the MLCT state is localized on one rhenium center on the IR time scale. 相似文献
34.
Hoffer L Renaud JP Horvath D 《Combinatorial chemistry & high throughput screening》2011,14(6):500-520
Fragment-based screening is an emerging technology which is used as an alternative to high-throughput screening (HTS), and often in parallel. Fragment screening focuses on very small compounds. Because of their small size and simplicity, fragments exhibit a low to medium binding affinity (mM to μM) and must therefore be screened at high concentration in order to detect binding events. Since some issues are associated with high-concentration screening in biochemical assays, biophysical methods are generally employed in fragment screening campaigns. Moreover, these techniques are very sensitive and some of them can give precise information about the binding mode of fragments, which facilitates the mandatory hit-to-lead optimization. One of the main advantages of fragment-based screening is that fragment hits generally exhibit a strong binding with respect to their size, and their subsequent optimization should lead to compounds with better pharmacokinetic properties compared to molecules evolved from HTS hits. In other words, fragments are interesting starting points for drug discovery projects. Besides, the chemical space of low-complexity compounds is very limited in comparison to that of drug-like molecules, and thus easier to explore with a screening library of limited size. Furthermore, the "combinatorial explosion" effect ensures that the resulting combinations of interlinked binding fragments may cover a significant part of "drug-like" chemical space. In parallel to experimental screening, virtual screening techniques, dedicated to fragments or wider compounds, are gaining momentum in order to further reduce the number of compounds to test. This article is a review of the latest news in both experimental and in silico virtual screening in the fragment-based discovery field. Given the specificity of this journal, special attention will be given to fragment library design. 相似文献
35.
Ohne Zusammenfassung 相似文献
36.
Jean-Charles Boisson Laetitia Jourdan El-Ghazali Talbi Dragos Horvath 《Journal of Mathematical Modelling and Algorithms》2010,9(2):195-208
In this article, the impact of single-objective methods as intensification factors in a multi-objective approach is presented
for the flexible docking problem. Based on a novel tri-objective model, a parallel multi-objective genetic algorithm has been
designed. However, due to the high variability of the energy objective, intensification methods focused on this objective
have been also included in order to improve the convergence speed of the genetic algorithm and the quality of the results.
The corresponding approach, combining single- and multi-objective methods, has been proved efficient according to the tested
instances and the quality criterion used. 相似文献
37.
A wavelength-interrogated waveguide sensor system with a large wavelength range (≈60 nm) is presented. Dynamic measurements of changes in the refractive index of up to 0.33 refractive index units are demonstrated, without the need for mechanical adjustments during measurements. Furthermore, simultaneous detection of the in-coupling of both TE and TM polarization components is realized, which, for example, could be used for online monitoring of both thickness and refractive index of thin adlayers. PACS 42.79; 07.60 相似文献
38.
Tibor Horvath Anthony Linden Fumihiko Yoshizaki ConradHans Eugster Peter Rüedi 《Helvetica chimica acta》2004,87(9):2346-2353
Antioxidative‐activity‐guided fractionation of extracts of the aerial parts of the title plant yielded the two novel abietanoid diterpenoids 11,20‐dihydroxysugiol (=11,12,20‐trihydroxyabieta‐8,11,13‐trien‐7‐one; 3 ) and 1,11‐epoxy‐6,12‐dihydroxy‐20‐norabieta‐1(10),5,8,11,13‐pentaen‐7‐one ( 4 ) in addition to 11‐hydroxysugiol (=12‐O‐demethylcryptojaponol=11,12‐dihydroxyabieta‐8,11,13‐trien‐7‐one; 2 ) and the main constituent carnosolon (=6,20‐epoxy‐6,11,12‐trihydroxyabieta‐8,11,13‐trien‐7‐one; 1 ). The structures were established on the basis of spectroscopic, chiroptic, and X‐ray crystallographic evidence. 相似文献
39.
K. Hiebl C. Horvath P. Rogl M. J. Sienko 《Zeitschrift für Physik B Condensed Matter》1984,56(3):201-205
The crystal chemistry and the magnetism in the pseudobinary system CeOs
x
Ru2–x
Si2 has been investigated in the temperature range of 1.5 K to 1,100 K and for various concentrations. From Guinier X-ray powder diffractometry all alloys were found to be isostructural and to crystallize with the ThCr2Si2-type of structure. No significant deviations from the ThCr2Si2-atomic order and symmetry were observed in the as-cast alloys with respect to those heat treated at 1,000°C and at 500°C, quenched. From magnetic susceptibilities it is shown that the 4f-electrons demagnetize at low temperatures. The data were interpreted in terms of interconfiguration fluctuations, based on a model derived by Sales and Wohlleben. A maximum valence change is observed in CeOs1.4Ru0.6Si2, ranging from 3.27 at 700 K to 3.70 at 5 K. 相似文献
40.