Article ID Journal Published Year Pages File Type
5374623 Chemical Physics 2012 7 Pages PDF
Abstract
► Alternative method to find out the most stable structure in hydrogen bonded (H-B) complex. ► A novel conceptual DFT based approach to complement the supermolecular approach and vice versa. ► More reliable method to investigate the direction of electron flow in H-B systems.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) - Scheme and supermolecular approach
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