Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Abdelali Daoudi"'
Autor:
S. Sabor, Abdelali Daoudi, Mohammed Benzakour, A. Touimi Benjelloun, N. Ezarfi, Mohammed Mcharfi
Publikováno v:
Dielectric Materials and Applications - ISyDMA’2016.
Publikováno v:
Molecular Physics. 103:317-335
It is well known that lead is one of metals most injected into the atmosphere. The structure and stability of complexes of this metal with atmospheric molecules such as H2, OH, HO2 and H2O have been determined in order to examine the impact of lead o
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 710:169-174
In view of better understanding interactions of aminoacids and peptides with metallic cations, in the isolated state and in water, the model system glycylglycine–M+ (M=Li, Na) has been studied theoretically. The computations have been performed wit
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (15), pp.7207-7221. ⟨10.1063/1.1784431⟩
Journal of Chemical Physics, 2004, 121 (15), pp.7207-7221. ⟨10.1063/1.1784431⟩
Journal of Chemical Physics, American Institute of Physics, 2004, 121 (15), pp.7207-7221. ⟨10.1063/1.1784431⟩
Journal of Chemical Physics, 2004, 121 (15), pp.7207-7221. ⟨10.1063/1.1784431⟩
The two potential hypersurfaces 2A' (ground state) and 2A" (excited state) have been studied through ab initio and density functional theory (DFT) methods for the Pb(OH) complex. Two processes have been identified. The first one concerns the hydrogen
Publikováno v:
Molecular Physics. 101:2929-2951
The electronic structure of the ScN and ScP molecules is a subject of controversy and turns out to be a challenging problem in quantum chemistry. We show that the ground-state electronic structure for both molecules depends critically on the choice o
Publikováno v:
Chemical Physics. 241:257-274
The primary purpose of this investigation is to compare the electronic structure and stability of the ScN+ and ScP+ isovalent systems. These cations have quasi-degenerate electronic states requiring extensive configuration interaction. CIPSI (Configu
Publikováno v:
Chemical Physics. 230:31-44
The potential energy curves are calculated for the 10 low-lying electronic states of the ScN molecule. The electronic structure and bonding have been elucidated through the CIPSI method. We also report detailed equilibrium data for these states. The
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 360:127-134
Quantum-mechanical calculations have been performed on various isomers of the (CuNO) + system. A 2 Π ground state is found for the linear CuNO + and CuON + isomers and a 2 A′ state for the bent CuNO + and CuON + isomers. Energy calculations indica
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 330:187-190
Multireference second-order perturbation calculations have been carried out for copper and sodium complexes involving one CN ligand. Neutral compounds are strongly linked, cyanides M-CN being more stable than isocyanides M-NC (M = Cu, Na) as in the c
Autor:
Abdelali Daoudi, Gaston Berthier, Christian Rolando, Hélène Mestdagh, Renzo Cimiraglia, Michèle Suard
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 254:43-49
The electronic structures and geometrical parameters of the CuCH 4 + and FeCO + adducts as observed in mass spectroscopy experiments for instance, were determined by means of ab initio LCGO-SCF and perturbation CI calculations. These cations are pred