Journal of Chemical Physics, volume 155, issue 16, pages 161103

A search for a DFT functional for actinide compounds

Publication typeJournal Article
Publication date2021-10-28
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor4.4
ISSN00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract

Actinide chemistry often lies beyond the applicability domain of the majority of modern theoretical tools due to high computational costs, relativistic effects, or just the absence of actinide data for semiempirical method fitting. On the other hand, radioactivity pushes the usage of computational methods instead of experimental ones. Here, we would like to present a novel relPBE functional as an actinide-fitted version of the PBE0 functional.

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Mitrofanov A. et al. A search for a DFT functional for actinide compounds // Journal of Chemical Physics. 2021. Vol. 155. No. 16. p. 161103.
GOST all authors (up to 50) Copy
Mitrofanov A., Andreadi N., Korolev V., Kalmykov S. N. A search for a DFT functional for actinide compounds // Journal of Chemical Physics. 2021. Vol. 155. No. 16. p. 161103.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1063/5.0067631
UR - https://doi.org/10.1063%2F5.0067631
TI - A search for a DFT functional for actinide compounds
T2 - Journal of Chemical Physics
AU - Mitrofanov, Artem
AU - Andreadi, Nikolai
AU - Korolev, Vadim
AU - Kalmykov, Stepan N.
PY - 2021
DA - 2021/10/28 00:00:00
PB - American Institute of Physics (AIP)
SP - 161103
IS - 16
VL - 155
SN - 0021-9606
SN - 1089-7690
ER -
BibTex |
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BibTex Copy
@article{2021_Mitrofanov
author = {Artem Mitrofanov and Nikolai Andreadi and Vadim Korolev and Stepan N. Kalmykov},
title = {A search for a DFT functional for actinide compounds},
journal = {Journal of Chemical Physics},
year = {2021},
volume = {155},
publisher = {American Institute of Physics (AIP)},
month = {oct},
url = {https://doi.org/10.1063%2F5.0067631},
number = {16},
pages = {161103},
doi = {10.1063/5.0067631}
}
MLA
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MLA Copy
Mitrofanov, Artem, et al. “A search for a DFT functional for actinide compounds.” Journal of Chemical Physics, vol. 155, no. 16, Oct. 2021, p. 161103. https://doi.org/10.1063%2F5.0067631.
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