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Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data Cover

Quantum-chemical studies of rutile nanoparticles toxicity II. Comparison of B3LYP and PM6 data

Acta Chimica Slovaca
Volume 14 (2021): Issue 1 (January 2021)
By:
Open Access
|Apr 2021

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DOI: https://doi.org/10.2478/acs-2021-0006 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X
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Language: English
Page range: 38 - 50
Published on: Apr 30, 2021
Published by: Slovak University of Technology
In partnership with: Paradigm Publishing Services
Publication frequency: 2 times per year
Keywords:
DFT — B3LYP and PM6 methods,
linear regression,
metal-ligand interaction energy,
population analyses,
statistical parameters
Related subjects:
Chemistry,
Chemistry, other

© 2021 Martin Breza, published by Slovak University of Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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