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

Data publikacji: 20 gru 2014

Zakres stron: 123 - 128

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

Słowa kluczowe

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.