全文获取类型
收费全文 | 81篇 |
免费 | 1篇 |
专业分类
化学 | 60篇 |
数学 | 1篇 |
物理学 | 21篇 |
出版年
2016年 | 1篇 |
2014年 | 1篇 |
2013年 | 3篇 |
2011年 | 5篇 |
2010年 | 1篇 |
2009年 | 2篇 |
2008年 | 2篇 |
2007年 | 4篇 |
2006年 | 3篇 |
2005年 | 4篇 |
2004年 | 2篇 |
2003年 | 3篇 |
2002年 | 2篇 |
2001年 | 1篇 |
1999年 | 3篇 |
1998年 | 2篇 |
1997年 | 1篇 |
1996年 | 2篇 |
1995年 | 1篇 |
1994年 | 2篇 |
1993年 | 2篇 |
1992年 | 3篇 |
1991年 | 3篇 |
1990年 | 1篇 |
1989年 | 3篇 |
1988年 | 5篇 |
1987年 | 5篇 |
1986年 | 2篇 |
1985年 | 3篇 |
1983年 | 2篇 |
1982年 | 2篇 |
1981年 | 1篇 |
1978年 | 1篇 |
1977年 | 2篇 |
1976年 | 2篇 |
排序方式: 共有82条查询结果,搜索用时 15 毫秒
1.
2.
3.
4.
D. Reichardt V. Bonačić-Koutecký P. Fantucci J. Jellinek 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1997,40(1):486-489
An ab-initio molecular dynamics procedure without precalculation of the Born-Oppenheimer energy surface based on an iterative non-local density functional method employing Gaussian atomic basis has been developed. Analytical gradients are calculated and used for the propagation of nuclei. Sufficiently long trajectories can be calculated at an acceptable computational cost, allowing for analysis of dynamical behaviour of small metallic clusters. This is illustrated on an example of the Li8 cluster. Temperature behaviour of different type of isomers has been investigated. Calculated power spectra allow to identify the presence of more than one isomeric forms along the given trajectories. 相似文献
5.
6.
P. Fantucci 《Journal of organometallic chemistry》1976,108(2):203-207
The hydrogen tautomerism in the hydrido carbonyl cluster compound of rhenium [H4Re4(CO)15](NEt4)2 has been studied by analysis of the PMR spectra at different temperatures. 相似文献
7.
J. Fernndez Rico M. Paniagua J. M. GarcíA De La Vega J. I. Fernndez-alonso P. Fantucci 《Journal of computational chemistry》1986,7(2):201-207
A direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations. 相似文献
8.
Zampella G Fantucci P Pecoraro VL De Gioia L 《Journal of the American Chemical Society》2005,127(3):953-960
Density functional theory has been used to investigate structural, electronic and reactivity properties of complexes related to the peroxo forms of vanadium haloperoxidases (VHPO). In particular, the reactivity of the cofactor as a function of protonation state and environment, which are two factors thought to be crucial in modulating the activity of the enzyme, has been examined. In full agreement with experimental data, results highlight the role of protonation in the activation of the peroxo-vanadium complexes and show that the oxo-transfer step involves the unprotonated axial peroxo oxygen atom, which is easily accessible to substrates in the peroxo form of the enzyme. The role of Lys353, which in the X-ray structure of the peroxide-bound form of vanadium chloroperoxidase is hydrogen bonded to the equatorial oxygen atom of the peroxo group, has been also explored. It is concluded that Lys353 can play a role similar to a H+ in the activation of the peroxo form of the cofactor. 相似文献
9.
General rules which govern electronic and geometric structures of small clusters are formulated, and their validity is documented with the results of the MRD - CI investigations for Li n , BeLi k , Be l (n=2?14,k=2?6,l=2?13) as well as on IIa and IVa tetramers. The MRD - CI results are compared with investigations performed with other methods. 相似文献
10.
P. Fantucci S. Polezzo V. Bonačić-Koutecký J. Koutecký 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1989,13(4):355-361
The core-valence correlation potential has been derived for Na and K employing atomic calculations which make use of the density functional formula worked out by Lee, Yang and Parr based on Colle-Salvetti approach. The numerical potential is fitted with a small number of Gaussians leading to a very simple expression for an one-electron corevalence correlation operator? cv . The core-valence correlation corrections can be computed by applying? cv on a quite general class of wavefunctions. Applications of the? cv operator within the framework of valence-electron-only calculations using effective Hamiltonians are presented for Na and K atoms, for Na2, K2, NaK and their cations. Almost all the corrections calculated for the physical properties due to the core-valence correlation lead to results which are in good agreement with those obtained from much more sophisticated treatments and experimental data. 相似文献