About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
By E. Espinosa, I. Alkorta, I. Rozas, J. Elguero, E. Molins. 2001
333 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Organic Chemistry, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/11701177ccd06f2a0c81ee0e1affb359b1d855ff
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In Atomic and Molecular Physics, and Optics
In Organic Chemistry
In Physical and Theoretical Chemistry
Citations in the corpus
- Chemical bonding in crystals: new directions (2005, background): “Agreement with the “exact” G(r) values was found to be nearly quantitative [173, 174] for closed-shell interactions, having bcps at large distances from nuclei, while the agreement was only qualitative and often rather poor – with differences as large as 300% – for typical shared interactions [174].”