Water effect on the bond dissociation energy of O–H and N–H bonds in phenol and aniline: The testing of simple molecular dynamics model

Publié en ligne: 20 déc. 2014

Pages: 123 - 128

DOI: https://doi.org/10.2478/acs-2014-0021

Mots clés

molecular dynamics, DFT, B3LYP, BDE, phenol, aniline

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

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