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Acta Chimica Slovaca
Volume 14 (2021): Issue 1 (January 2021)
Open Access
Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data
Martin Breza
Martin Breza
| Apr 30, 2021
Acta Chimica Slovaca
Volume 14 (2021): Issue 1 (January 2021)
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Published Online:
Apr 30, 2021
Page range:
38 - 50
DOI:
https://doi.org/10.2478/acs-2021-0006
Keywords
DFT — B3LYP and PM6 methods
,
linear regression
,
metal-ligand interaction energy
,
population analyses
,
statistical parameters
© 2021 Martin Breza, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Martin Breza
Department of Physical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology