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31.
The structural properties of a-Al2O3/Ge, a-Al2O3/In0.5Ga0.5As and a-Al2O3/In0.5Al0.5As/InGaAs interfaces were investigated by density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic a-Al2O3 samples were generated using a hybrid classical-DFT MD “melt and quench” approach. The interfaces were formed by annealing at 700 K/800 K and 1100 K with subsequent cooling and relaxation. The a-Al2O3/Ge interface demonstrates pronounced interface intermixing and interface bonding exclusively through Al–O–Ge bonds generating high interface polarity. In contrast, the a-Al2O3/InGaAs interface has no intermixing, Al–As and O–In/Ga bonding, low interface polarity due to nearly compensating interface dipoles, and low substrate deformation. The a-Al2O3/InAlAs interface demonstrated mild intermixing with some substrate Al atoms being adsorbed into the oxide, mixed Al–As/O and O–Al/In bonding, medium interface polarity, and medium substrate deformation. The simulated results demonstrate strong correlation to experimental measurements and illustrate the role of weak bonding in generating an unpinned interface for metal oxide/semiconductor interfaces. 相似文献
32.
The authors verified the possibility of more accurate determination of electrooptical parameters (EOP) obtained in quantum-chemical
calculations by solution of the inverse spectral problem for different molecular species. Intensities calculated with the
ab initio method are taken as reference quantities.
V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry of the Russian Academy of Sciences, 19 Kosygin St., 117975,
Moscow, Russia. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 1, pp. 19–24, January–February, 1999. 相似文献
33.
It was shown that the resonance mixing of states on large molecules can increase the probability of reaction. This effect is similar to a decrease in the activation threshold or the action of an external catalyst. 相似文献
34.
The previously proposed approach to quantitative spectrochemical substance analysis without certified reference samples (standard-free spectroscopy) based on experimental data and the theoretical evaluation of transition probabilities between energy levels in polyatomic molecules upon electromagnetic excitation is developed. It is shown that analyses by luminescence and Raman can be performed similarly. 相似文献
35.
We consider in a new statement the inverse problem of the theory of vibrational spectra of molecules, in which a theoretical spectral curve directly gets closer to the experimental one. A coefficient of correlation between the curves is used as a criterion of the closeness of the curves and as a functional of the inverse problem. The procedure developed for solving the inverse problem makes it possible to dispense with the preliminary referencing of frequencies in an experimental spectrum and with its expansion into elementary absorption bands. 相似文献
36.
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38.
Bishop SR Clemens JB Chagarov EA Shen J Kummel AC 《The Journal of chemical physics》2010,133(19):194702
Ordered, low coverage to monolayer, high-κ oxide adsorption on group III rich InAs(0 0 1)-(4×2) and In(0.53)Ga(0.47)As(0 0 1)-(4×2) was modeled via density functional theory (DFT). Initial adsorption of HfO(2) and ZrO(2) was found to remove dangling bonds on the clean surface. At full monolayer coverage, the oxide-semiconductor bonds restore the substrate surface atoms to a more bulklike bonding structure via covalent bonding, with the potential for an unpinned interface. DFT models of ordered HfO(2)/In(0.53)Ga(0.47)As(0 0 1)-(4×2) show it fully unpins the Fermi level. 相似文献
39.
Clemens JB Chagarov EA Holland M Droopad R Shen J Kummel AC 《The Journal of chemical physics》2010,133(15):154704
The reaction of trimethyl aluminum on the group III rich reconstructions of InAs(0 0 1) and In(0.53)Ga(0.47)As(0?0?1) is observed with scanning tunneling microscopy/spectroscopy. At high coverage, a self-terminated ordered overlayer is observed that provides the monolayer nucleation density required for subnanometer thick transistor gate oxide scaling and removes the surface Fermi level pinning that is present on the clean InGaAs surface. Density functional theory simulations confirm that an adsorbate-induced reconstruction is the basis of the monolayer nucleation density and passivation. 相似文献
40.
Koech PK Polikarpov E Rainbolt JE Cosimbescu L Swensen JS Von Ruden AL Padmaperuma AB 《Organic letters》2010,12(23):5534-5537
We studied the influence of a pyridine moiety versus a phenyl moiety when introduced in the molecular design of an ambipolar host. These pyridine-based host materials for organic light-emitting diodes (OLEDs) were synthesized in three to five steps from commercially available starting materials. The isomeric hosts have similar HOMO/LUMO energies; however, data from OLEDs fabricated using the above host materials demonstrate that small structural modification of the host results in significant changes in its carrier-transporting characteristics. 相似文献