منابع مشابه
Many-body localized molecular orbital approach to molecular transport
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...
متن کاملnon-corrective approach to pronunciation
the aim of this study has been to find answers for the following questions: 1. what is the effect of immediate correction on students pronunciation errors? 2. what would be the effect of teaching the more rgular patterns of english pronunciation? 3. is there any significant difference between the two methods of dealing with pronuciation errore, i. e., correction and the teaching of the regular ...
15 صفحه اولA reaction class approach with the integrated molecular orbital q molecular orbital methodology
Ž . We investigate the use of the reaction-class approach within the integrated molecular q molecular orbital IMOMO methodology for improving energetic information of chemical reactions. We have tested this approach using two classes of hydrogen abstraction reactions. One is abstraction from saturated hydrocarbons and the other from unsaturated hydrocarbons. For saturated hydrocarbon systems, t...
متن کاملO ct 2 01 2 Many - body localized molecular orbital approach to molecular transport
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...
متن کاملNatural orbital functional theory: Molecules and polymers
A natural orbital functional (NOF) satisfying the properties of the reduced density matrices is critically reviewed. Test calculations of the total and ionization energies, dipole moments, equilibrium geometries and harmonic vibrational frequencies of several molecules in the ground state demonstrate the reliability of the formalism. The extension of NOF theory to calculate correlation energies...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Sen'i Gakkaishi
سال: 1990
ISSN: 0037-9875,1884-2259
DOI: 10.2115/fiber.46.10_p462