Energy decompositions according to physical space partitioning schemes

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This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bon...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
Formato: JOUR
Materias:
Chemical picture
Computational costs
Energy decomposition
Physical space partitioning schemes
Algorithms
Atoms
Chemical bonds
Computational methods
Costs
Decomposition
Energy management
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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