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1.
Cesare Oliva Anatoli V. Vishniakov Ivan E. Mukovozov Giorgio Termignone Lucio Forni 《Radiation Physics and Chemistry》1995,45(6):945-948
Evidence of quantum spin fluid and of quantum spin glass behaviour has been detected by extended EPR analysis in some La-cuprate catalysts of general formula La2−xEuxCuO4 + δ. Some features of the EPR spectrum, appearing in a few cases, are also discussed and attributed to a pseudo Jahn-Teller effect due to a particular coordination of up to five oxygen ions around surface copper ions at low temperature. 相似文献
2.
Anatoli Korkin Mikhail Glukhovtsev Paul von Ragu Schleyer 《International journal of quantum chemistry》1993,46(1):137-144
Silicon analogs of aromatic monocyclic ions, (SiH) ( 4 ), (SiH) ( 5 ), and (SiH) ( 6 ) have been studied ab initio at MP 2(full)/6-31G *. The D3h structure of Si3H3+ is the global minimum, whereas other two ions are nonplanar. The D2d structure of (SiH) is less folded than the carbon analog and possesses a higher stabilization energy. Stabilization energies for the monocharged ions are diminished with respect to the corresponding carbons © 1993 John Wiley & Sons, Inc. 相似文献
3.
We present calculations of the temperature dependence of the solvent reorganization energy of 4-amino-phthalimide chromophore in quadrupolar toluene. The reorganization energy is a sum of the contributions from quadrupolar and induction solvation. We employ several calculation formalisms in order to evaluate their performance against the experiment. The point-dipole and full atomic distributions of solute charge are compared to show that the point-dipole approximation works well for this chromophore. We also show that most of the reorganization entropy comes from the quadrupolar response. Induction solvation amounts to about 10% of the entropy. Both the reorganization energy and the reorganization entropy are greatly affected by the local solute-solvent density profile (density reorganization) which contributes about half of their values. The induction reorganization energy is strongly affected by the microscopic, nonlocal nature of the density fluctuations of the solvent around the solute. 相似文献
4.
Anatoli I. Brusilovets V. Bdjhola T. Lis A. Savitsky 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1):729-732
The interaction of 1,3,2,4 -oxaazaphosphatitanetidines with chlorides of aluminium and zirconium, alcohols, piperidine and R2NBr (R=SiMe3) has been studied. The reaction routes have been determined with NMR spectra and X-ray structure analyses. 相似文献
5.
Anatoli Tchigvintsev Dmitri Tchigvintsev Robert Flick Ana Popovic Aiping Dong Xiaohui Xu Greg Brown Wenyun Lu Hong Wu Hong Cui Ludmila Dombrowski Jeong Chan Joo Natalia Beloglazova Jinrong Min Alexei Savchenko Amy A. Caudy Joshua D. Rabinowitz Alexey G. Murzin Alexander F. Yakunin 《Chemistry & biology》2013,20(11):1386-1398
6.
The problem of nonlinear dynamical system modeling, considered in this paper, is motivated by restrictions arising in real-world tasks. The restrictions are that first, a system input cannot be entirely observed for one trial. Second, the system model must be subjected to the causality principle. Third, the input is corrupted by noise so that no relationship between the reference input and noise is known. Fourth, the model should have some degrees of freedom so that the associated accuracy can be regulated by a variation of these freedom degrees. We propose and justify new procedures for the nonlinear system modeling that are initialized by these motivations. The models are nonlinear and given by so called r-degree operators that can be reduced to a matrix form presentation. To satisfy the restrictions above, the matrices have special structures that we call the lower p-band matrices. The degree r of the models is the required degree of freedom. The rigorous analysis of errors associated with the presented techniques is given. Numerical experiments with real data demonstrate the efficiency of the proposed approach. 相似文献
7.
Invariant subspaces and eigenfunctions of regular Hecke operators acting on spaces spanned by products of even number of Igusa theta constants with rational characteristics are constructed. For some of the eigenfunctions of genuses g=1 and g=2, corresponding zeta functions of Hecke and Andrianov are explicitly calculated. 相似文献
8.
We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum calculations with the microscopic polarization response of a polar solvent expressed in terms of its polarization structure factors. The procedure is tested on a donor–acceptor complex in which ruthenium donor and cobalt acceptor sites are linked by a four-proline polypeptide. The reorganization energies and reaction energy gaps are calculated as a function of temperature by using structure factors obtained from our analytical procedure and from computer simulations. Good agreement between two procedures and with direct computer simulations of the reorganization energy is achieved. The microscopic algorithm is compared to the dielectric continuum calculations. We found that the strong dependence of the reorganization energy on the solvent refractive index predicted by continuum models is not supported by the microscopic theory. Also, the reorganization and overall solvation entropies are substantially larger in the microscopic theory compared to continuum models. 相似文献
9.
Adam Bottomley Daniel Prezgot Anatoli Ianoul 《Applied Physics A: Materials Science & Processing》2012,109(4):869-872
Extinction spectra of nanocubes supported by a symmetry breaking dielectric substrate are very different from those in solution. In this work, we varied the refractive index of the substrate in order to optimize the refractive index sensitivity (RIS) of supported silver nanocube monolayers. We found that on thin (5?C7?nm) silicon films, the RIS is characterized by the figure of merit (FOM) for the quadrupolar plasmonic mode as high as 5.0, making silicon supported silver nanocube monolayers a promising sensing platform. 相似文献
10.
Victoria Volkis Elena Smolensky Anatoli Lisovskii Moris S. Eisen 《Journal of polymer science. Part A, Polymer chemistry》2005,43(19):4505-4516
The effect of solvents (toluene, dichloromethane, and hexane) was studied on the polymerization of propylene with the octahedral complexes bis(trimethylsilyl)benzamidinate titanium dichloride(a), bis(acetylacetonate) titanium dichloride(b), and bis(diethylamino) titanium di‐2‐(diphenylphosphanylamino)pyridine as catalytic precursors and methylalumoxane as the cocatalyst. For comparison, the polymerization was also performed in plain liquid propylene without the addition of any solvent. The obtained polymers were fractionated by refluxing hexane. The activity of the complexes and the molecular weights and tacticities of the whole polymers and their different fractions were the studied parameters. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 4505–4516, 2005 相似文献