Zobrazeno 1 - 10 of 19 pro vyhledávání: '"M E, Alikhani"'
1
Double π-hole tetrel-chalcogen interactions can lead to stable molecular heterodimer
Autor: E. L. Zins, M. E. Alikhani
A thorough topological investigation is used to study the possible isomers of (SO3)(H2XY) complexes, for X=C, Si and Y=O, S. From the topological properties of the isolated monomers, up to five types of isomers can be considered, depending on the nat
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ad691382c941cee2ea27b8272b905c7
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2
A Topological Study of the Ferromagnetic 'No-Pair Bonding' in Maximum-Spin Lithium clusters: n+1Li n (n=2–6)
Autor: Sason Shaik, M. E. Alikhani
Publikováno v: Theoretical Chemistry Accounts. 116:390-397
The nature of the bonding between lithium atoms, in low-spin and maximum-spin Lin(n=2–6) clusters, was investigated using the topological electron localization function (ELF) approach. The maximum-spin clusters are especially intriguing since their
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::da9cc5f7ea9b35388c35186cf31cbf2d
https://doi.org/10.1007/s00214-006-0081-9
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3
A theoretical study of the Al–(SiO)1,2 compounds
Autor: M. E. Alikhani
Publikováno v: The Journal of Chemical Physics. 119:11146-11151
Density-functional theory and ab initio methods have been applied to characterize the structural features of Al–(SiO)1,2 compounds. According with previous work [Schnockel et al., J. Chem. Phys. 112, 1444 (2000)], it has been shown that an Al atom
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::36ad103daf6da4f36ec2c455587c2f72
https://doi.org/10.1063/1.1622658
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4
Ab initio study of (H2O)1,2·HCl: accurate energetic and frequency shift of HCl
Autor: Bernard Silvi, M. E. Alikhani
Publikováno v: Phys. Chem. Chem. Phys.. 5:2494-2498
Spectroscopic properties of (H2O)1,2·HCl have been re-investigated at various theoretical levels (second, third and fourth order Moller–Plesset Perturbation Theory and Coupled Cluster method). The calculated results have been compared to recent ex
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::62dc66a6af49317e864d31c015b815a1
https://doi.org/10.1039/b301231j
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5
Theoretical study of group 11 metal-silonyl complexes: M -SiO and M -(SiO) 2 ( M = Cu, Ag, or Au)
Autor: M. E. Alikhani, D. Mandelbaum
Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105:354-359
The spectroscopic properties of M–SiO and M–(SiO)2 (1–1 and 1–2 complexes with M = Cu, Ag, or Au) have been theoretically studied. It has been shown that both M–SiO and M–(SiO)2 compounds in their ground state are bent with a metal–Si b
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1dc7c2bf6aefcc7fc6faa36d969dc36d
https://doi.org/10.1007/s002140000240
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9
Density functional study of the interaction of atomic silver with SiX (X=O, S) molecules
Autor: M. E. Alikhani
Publikováno v: Journal of the Chemical Society, Faraday Transactions. 93:3305-3308
The spectroscopic properties of Ag···SiX (X=O, S) have been studied at the B3LYP/6-311+G(2d) level of theory. It has been shown that the metal atom is Si-bonded in a bent structure, with Ag–Si–X bond angles close to 110°. The bond energy has
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bad2a9ffb445af35a0487d9a51a65cf7
https://doi.org/10.1039/a702783d
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10
Bonding, Electronic, and Vibrational Analysis of the Al−C2H4 Complex Using Density Functional Theory and Topological Method (ELF)
Autor: Y. Bouteiller, M. E. Alikhani and, Bernard Silvi
Publikováno v: The Journal of Physical Chemistry. 100:16092-16097
The density functional theory (DFT) has been used to reexamine the Al−C2H4 complex because of discrepancies between the results of post-Hartree−Fock methods concerning the binding energy and the ordering of the metal−ligand stretching frequenci
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fd834b206ebf1e4952b44e8780406843
https://doi.org/10.1021/jp9535351
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