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1.
V Correcher J Garcia-Guinea FJ Valle-Fuentes 《Journal of Thermal Analysis and Calorimetry》2006,83(2):439-444
In
this paper, novel results on the blue thermally stimulated luminescence (TSL)
emission of ulexite (NaCaB5O6(OH)6·5H2O)
have been studied. The four maxima appearing at 60, 110, 200 and 240°C
on the TSL glow curves of this borate could be respectively associated to:
(i) the first dehydration (NaCaB5O6(OH)6·5H2O→NaCaB5O6(OH)6·3H2O),
(ii) the creation-annihilation of the three-hydrated
phase, (iii) the Na-coordinated chains
dehydroxylation and the starting point of the alkali self-diffusion through
the lattice and (iv) the amorphisation
of the lattice. These results are fairly well correlated with the differential
thermal analyses (DTA), in situ thermal observations under environmental scanning
electron microscope (TESEM) and thermal X-ray diffraction (TXRD) techniques. 相似文献
2.
3.
The interaction energy of a [Au{C(NHMe)2}2]+ ... [Au{C(NHMe)2}2]+ dimer is investigated using the MP2 method and the LANL2DZ basis set when isolated or embedded in ionic an [Au{C(NHMe)2}2]2anion2 aggregate, a good model for the environment that these dimers feel in ionic crystals. A repulsive interaction energy is obtained when the dimer is isolated. However, it is possible to find short AuI ... AuI separations in [Au{C(NHMe)2}2]2anion2 aggregates, because in these aggregates the sum of the cation ... anion interactions overweight the sum of the cation ... cation plus anion...anion interactions. This explains why short AuI ... AuI separations are found in ionic crystals. The AuI ... AuI interaction found in [Au{C(NHMe)2}2]2 anion2 aggregates shows the same features observed in energetically stable dimers presenting AuI... AuI bonds. This makes appropriate to use the name counterion-mediated bonds for the AuI... AuI interactions found in [Au{C(NHMe)2}2]2 anion2 aggregates and ionic crystals. 相似文献
4.
5.
Carvajal MA Alvarez S Novoa JJ 《Chemistry (Weinheim an der Bergstrasse, Germany)》2004,10(9):2117-2132
The nature of intermolecular interactions between dicoordinate Cu(I) ions is analyzed by means of combined theoretical and structural database studies. Energetically stable Cu(I).Cu(I) interactions are only found when the two monomers involved in the interaction are neutral or carry opposite charges, thus allowing us to speak of bonding between the components of the bimolecular aggregate. A perturbative evaluation of the components of the intermolecular interaction energies, by means the IMPT scheme of Stone, indicates that both the Coulombic and dispersion forces are important in determining the Cu(I).Cu(I) bonding interactions, because only a small part of that energy is attributable to Cu.Cu interactions, while a large component results from Cu.ligand interactions. The electrostatic component is the dominant one by far in the interaction between charged monomers, while in the interaction between neutral complexes, the electrostatic component is found to be of the same order of magnitude as the dispersion term. Bimolecular aggregates that have like charges are repulsive by themselves, and their presence in the solid state results from anion.cation interactions with ions external to this aggregate. In these cases, the short-contact Cu.Cu interactions here should be more properly called counterion-mediated Cu.Cu bonds. 相似文献
6.
7.
M. Carvajal F. Willaert J. Demaison I. Kleiner 《Journal of Molecular Spectroscopy》2007,246(2):158-166
We have reinvestigated the laboratory spectrum for the methylformate HCOOCH3 molecule involving both the ground and first excited torsional states.We have fitted within almost experimental accuracy a data set for this molecule consisting of 3496 vt=0 and 774 vt=1 microwave lines, using the so-called “rho axis method” (RAM) and a model extended to include perturbation terms through eighth order. The previously published microwave lines covering the J values up to 43 in the ground state and up to 18 in the first excited state have been extended by 434 new measurements from Lille in the 567–669 GHz spectral range, corresponding to transitions with Jmax=62, Kmax=22 in vt=0. The final fit requires only 49 parameters to achieve a unitless weighted standard deviation of 1.43 for a total of 4270 lines for the whole fit. This result represents an improvement over the previous fit which achieved a standard deviation of 1.96 for 3862 lines using 69 parameters. A calculation of the line strengths of torsion–rotation transitions up to J = 60 needed for the astronomical survey is also provided. 相似文献
8.
Silva C Aranda FJ Ortiz A Martínez V Carvajal M Teruel JA 《Journal of colloid and interface science》2011,358(1):192-201
The effect of sterols composition in a lipid bilayer was investigated on membranes of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and mixtures with the plant sterols β-sitosterol and stigmasterol. Differential scanning calorimetry, 1,6-diphenyl-1,3,5-hexatriene (DPH) fluorescence polarization and infrared spectroscopy studies showed that both sterols changed the packing of the membrane and the hydration of the polar headgroup of the phospholipids, disordering the gel phase and, vice versa, ordering the membrane in the liquid crystalline phase. In all cases some differences among β-sitosterol and stigmasterol could be observed, being β-sitosterol slightly more efficient than stigmasterol in ordering a fluid membrane, bringing the membrane to a more packed liquid ordered phase. Molecular dynamic simulations were carried out to better characterize the distinct behavior of both sterols in a DPPC-membrane. The calculated parameters agreed quite well with the experimental results and a molecular model is proposed to explain differences in the sterols molecules and their effect on the DPPC-bilayer. 相似文献
9.
We prove that, if a sufficiently smooth solution u to the initial value problem associated with the equation
10.
Xavier Carvajal 《Journal of Fourier Analysis and Applications》2006,12(1):53-70
Using the theory of almost conserved energies and the "I-method" developed by Colliander, Keel, Staffilani, Takaoka and Tao,
we prove that the initial value problem for a
higher order Schrodinger equation is globally well-posed in Sobolev spaces of order s > 1/4. This result is sharp. 相似文献