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Analysis of hydrogen-bond interaction potentials from the electron density: Integration of NCI regions

Hydrogen bonds are of crucial relevance to many problems in chemistry biology and materials science. The recently-developed NCI (Non-Covalent Interactions) index enables real-space visualization of both attractive (van der Waals and hydrogen-bonding) and repulsive (steric) interactions based on prop...

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Hlavní autoři: Contreras-García, Julia, Yang, Weitao, Johnson, Erin R.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2011
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3651877/
https://ncbi.nlm.nih.gov/pubmed/21786796
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp204278k
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