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

Pubblicato online: 20 dic 2014

Pagine: 123 - 128

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

Parole chiave

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

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

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.