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排序方式: 共有66条查询结果,搜索用时 296 毫秒
1.
J. M. Andre J. Delhalle J. G. Fripiat G. Leroy 《International journal of quantum chemistry》1971,5(1):67-84
The LCAO form of the Hartree–Fock method is discussed in its application to crystals. General formulae are given for obtaining Fourier coefficient of electronic density (in direct space) as well as of the band structure (in momentum space). Finally, it is shown that in its LCAO form, Slater–Hartree–Fock equations are very simple and that this method is of interest for numerical applications. Special integrals occurring in this formalism are evaluated for a Gaussian basis in the last part of this paper. 相似文献
2.
Michaël Deleuze Joseph Delhalle Barry T. Pickup 《Theoretical chemistry accounts》1992,82(3-4):309-319
Summary The vertical ionization potential and the related pole strength of a model alternant chain of 14 hydrogen atoms subject to a homogeneous electric field, parallel to the chain and of increasing intensity are calculated, in the framework of a 6–31G** basis set, at the second-order level of the many-body Green's function theory. Trends observed with orbital relaxation, pair removal and pair relaxation effects are interpreted in terms of deformations of the electron density. 相似文献
3.
The FAKE method of approximate molecular-orbital calculations is presented and illustrated by application to a number of molecules. The method is of the extended Huckel type but uses accurately computed kinetic-energy matrix elements and avoids scale factors of the Wolfsberg—Helmholtz type. It also includes neighbor-atom charge effects and single-center off-diagonal matrix elements. These features permit FAKE occupied-orbital energies and charge distributions to come into close agreement with corresponding ab initio quantities. 相似文献
4.
Elie Younang Jean-Marie Andr Joseph Delhalle 《International journal of quantum chemistry》1992,41(2):257-271
In the framework of our study of the changes of the electric polarizability upon substituting heteroatomic linkages in conjugated hydrocarbon backbones, we have been led to examine the relative stability of eight compounds isoelectronic to the all-trans octatetraene using the Cox and Pilcher concept of stabilization energy (SE ), SE = ΔHa – ΣNABEAB, where ΔHa is the heat of atomization of the species under consideration and the EAB's are bond-energy terms. Full geometry optimizations at the 4-31G level have been performed to obtain the equilibrium geometries needed to deduce reliable semiempirical heats of formation from appropriate isodesmic processes. Some of the compounds containing the ? CH?N? and ? N?N ? groups have electric polarizabilities and stabilization energies comparable to octatetrene. 相似文献
5.
The approximation of hyperpolarizabilities through the use of operator inequalities is sketched. Previously applied methods to ordinary polarizabilities are extended. They lead to expressions involving moments of oscillator strength distributions related through sum rules to ground state properties. Systematic applications of new formulae are suggested. 相似文献
6.
I. Flamant J. G. Fripiat J. Delhalle 《International journal of quantum chemistry》1996,60(7):1487-1497
Minimal basis-set (STO-3G) direct and Fourier space restricted Hartree-Fock (RHF) calculations on the infinite regular (metallic) and alternating chains of lithium molecules, (-Li2-)x, are reported to illustrate two advantages of the Fourier representation method: accurate calculation of all lattice summations and faithful reproduction of the genuine features of the RHF approach for metallic cases. © 1996 John Wiley & Sons, Inc. 相似文献
7.
Jorge Mejia Frans Tichelaar Christelle Saout Olivier Toussaint Bernard Masereel Zineb Mekhalif Stéphane Lucas Joseph Delhalle 《Journal of nanoparticle research》2011,13(2):655-667
Multi-walled carbon nanotubes (MWCNTs) were dispersed in water and in a Pluronic F108 solution by four different dispersion
methods (stirring, bath sonication, stirring followed by bath sonication, and sonication probe). The effect of the dispersion
methods were evaluated in terms of the particle size distribution, the agglomerates size, and the exfoliated fraction produced,
as well as in terms of the surface and bulk chemical composition. Energy dispersive X-ray, X-ray photoelectron spectroscopy,
and centrifugal liquid sedimentation techniques were used to characterize pristine MWCNTs and their dispersion. It is shown
that, irrespective of the dispersion methods used, the MWCNTs are strongly wrapped with the biocompatible surfactant Pluronic
F108, thereby modifying the external surface of the MWCNTs. Some shortening of MWCNTs and more wrapping are also observed
when sonication methods are used. These observations raise questions as to the validity of results obtained in toxicology
tests, in vitro and in vivo, were such methods of dispersion procedures are used. 相似文献
8.
9.
G. Fonder J. Delhalle M. Essahli B. Ameduri Z. Mekhalif 《Surface and interface analysis : SIA》2008,40(2):85-96
Self‐assembly on a polycrystalline aluminum substrate of two sulfur‐containing alkylphosphonic acids, CH3? (CH2)11? S? (CH2)2? PO(OH)2, and CF3? (CF2)7? (CH2)2? S? (CH2)2? PO(OH)2, has been compared with CH3? (CH2)15? PO(OH)2. The reaction of the phosphonic head groups with the hydroxyls at the alumina surface to form phosphonates was studied with X‐ray photoelectron spectroscopy (XPS) and polarization modulation infrared reflection‐absorption spectroscopy (PM‐IRRAS). Barrier effects of the resulting layers was assessed by electrochemical polarization curves. With the conditions used in the present work for the self‐assembly reaction, it appears that the sulfur‐containing molecules do not perform as well as CH3? (CH2)15? PO(OH)2 in terms of film quality. Questions are raised about the possibility that the sulfur‐containing molecules could undergo cleavage during surface modification. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
10.
Isabelle Minet Laszlo Hevesi Manuel Azenha Joseph Delhalle Zineb Mekhalif 《Journal of chromatography. A》2010,1217(17):2758-2767
We report on the fabrication and performances of a solid-phase microextraction (SPME) fiber based on a stainless steel wire coated with a covalently attached polyacrylonitrile (PAN)/multi-walled carbon nanotubes (MWCNTs) composite. This new coating is obtained by atom transfer radical polymerization (ATRP) of acrylonitrile mixed with MWCNTs. ATRP is initiated from 11-(2-bromo-2-methylpropionyloxy)-undecyl-phosphonic acid molecules grafted on the wire surface via the phosphonic acid group. The extraction performances of the fibers are assessed on different classes of compounds (polar, non-polar, aromatic, etc.) from water solutions by headspace extraction. The optimization of the parameters affecting the extraction efficiency of the target compounds was studied as well as the reproducibility and the repeatability of the fiber. The fibers sustain more than 200 extractions during which they remain chemically stable and maintain good performances (detection limits lower than 2 μg/l, repeatability, etc.). Considering their robustness together with their easy and inexpensive fabrication, these fibers could constitute promising alternatives to existing products. 相似文献