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Acta Chimica Slovaca
Volume 7 (2014): Issue 2 (October 2014)
Open Access
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
Martin Michalík
Martin Michalík
,
Adam Vagánek
Adam Vagánek
and
Peter Poliak
Peter Poliak
| Dec 20, 2014
Acta Chimica Slovaca
Volume 7 (2014): Issue 2 (October 2014)
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Published Online:
Dec 20, 2014
Page range:
123 - 128
DOI:
https://doi.org/10.2478/acs-2014-0021
Keywords
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.