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1.
The possible existence of a compensation effect, i.e. concurrent changes in activation energy and prefactor, is investigated for the hydrogenation and dehydrogenation kinetics of metal hydrides, by analyzing a series of reported kinetic studies on Mg and LaNi(5) based hydrides. For these systems, we find a clear linear relation between apparent prefactors and apparent activation energies, as obtained from an Arrhenius analysis, indicating the existence of a compensation effect. Large changes in apparent activation energies in the case of Mg based hydrides are rationalized in terms of a dependency of observed apparent activation energy on the degree of surface oxidation, i.e., a physical effect. On the other hand, we find the large concurrent changes in apparent prefactors to be a direct result of the Arrhenius analysis. Thus, we find the observed compensation effect to be an artifact of the data analysis rather than a physical phenomenon. In the case of LaNi(5) based hydrides, observed scatter in reported apparent activation energies is less pronounced supporting the general experience that LaNi(5) is less sensitive toward surface contamination. 相似文献
2.
Birgitta Knopp Bernd Jung Franz-Josef Wortmann 《Macromolecular theory and simulations》1996,5(5):947-956
Molecular dynamic (MD) simulations based on two different force fields, CVFF and CFF91, were carried out in order to check their feasibility for the structural investigation of the wool intermediate filament (IF) monomeric unit. Selecting an ideal α-helix as start conformation, all MD-simulations with CVFF in vaccum show the α-helix to be unstable. Independently of the amino acid sequence of the α-helix, a new helical structure with a larger diameter arises during the MD-simulation, due to a shift of the intrahelical hydrogen bonds. However in simulations with surrounding water the α-helix remains stable throughout the simulations with the CVFF force field. In contrast to this, MD-simulations in vaccume based on the CFF91 force field are able to determine different stabilities for the α-helical start conformation of various IF-segments, that agree well with secondary structure predictions. The simulation results obtained with CFF91 in vacuum can like wise be verified using an explicit water environment. We found that higher partial charges attributed to the atoms of the amide groups that form the intrahelical hydrogen bonds are the reason for the superiority of the CFF91 force field. 相似文献
3.
Andreas Bernas Birgitta Peltopakka Päivi Mäki-Arvela Kari Eränen Tapio Salmi Dmitry Yu. Murzin 《Research on Chemical Intermediates》2007,33(7):645-654
Dimethoxyborane was prepared by the reaction of trimethoxyboroxine, sodium borohydride and trimethyl borate in diethylene
glycol dimethyl ether solvent at 70°C under atmospheric pressure followed by distillation to increase the purity and analyzed
in liquid phase by FT-IR. The concentration of dimethoxyborane was identified by hydrolysis with water, which yields boric
acid, methanol and hydrogen, whereas the generated hydrogen was analyzed by the mass detector of a volumetric flow apparatus.
The FT-IR absorbance peak area showed a linear dependence on dimethoxyborane concentration in the wavenumber range 873 to
950 cm−1 for samples with dimethoxyborane concentrations 0 to 6.2 wt% in trimethyl borate. Data fitting using the least square method
gave an R
2 value of 97%. 相似文献
4.
We present a microscopic quantum theoretical analysis of the nanoscale superfluid properties of solvating clusters of para-H2 around the linear OCS molecule. Path-integral calculations with N=17 para-H2 molecules, constituting a full solvation shell, show the appearance of a significant superfluid response to rotation around the molecular axis at T=0.15 K. This low-temperature superfluid response is highly anisotropic and drops sharply as the temperature increases to T approximately 0.3 K. These calculations provide definitive theoretical evidence that an anisotropic superfluid state exists for molecular hydrogen in this microscopic solvation layer. 相似文献
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We show that single electron tunneling devices such as the Cooper-pair box or double quantum dot can be sensitive to the zero-point fluctuation of a single trapping center hybridized with a Fermi sea. If the trap energy level is close to the Fermi sea and has linewidth gamma > k(B)T, its noise spectrum has an Ohmic Johnson-Nyquist form, whereas for gamma < k(B)T the noise has a Lorentzian form expected from the semiclassical limit. Trap levels above the Fermi level are shown to lead to steps in the noise spectrum that can be used to probe their energetics, allowing the identification of individual trapping centers coupled to the device. 相似文献
8.
Optimal construction of quantum operations is a fundamental problem in the realization of quantum computation. We here introduce a newly discovered quantum gate, B, that can implement any arbitrary two-qubit quantum operation with minimal number of both two- and single-qubit gates. We show this by giving an analytic circuit that implements a generic nonlocal two-qubit operation from just two applications of the B gate. Realization of the B gate is illustrated with an example of charge-coupled superconducting qubits for which the B gate is seen to be generated in shorter time than the CNOT gate. 相似文献
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