A search for a DFT functional for actinide compounds
Тип публикации: Journal Article
Дата публикации: 2021-10-28
scimago Q1
wos Q2
БС2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
PubMed ID:
34717364
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
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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ГОСТ
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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.
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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.
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TY - JOUR
DO - 10.1063/5.0067631
UR - https://pubs.aip.org/jcp/article/155/16/161103/199843/A-search-for-a-DFT-functional-for-actinide
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
PB - AIP Publishing
SP - 161103
IS - 16
VL - 155
PMID - 34717364
SN - 0021-9606
SN - 1089-7690
ER -
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BibTex (до 50 авторов)
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@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 = {AIP Publishing},
month = {oct},
url = {https://pubs.aip.org/jcp/article/155/16/161103/199843/A-search-for-a-DFT-functional-for-actinide},
number = {16},
pages = {161103},
doi = {10.1063/5.0067631}
}
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MLA
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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://pubs.aip.org/jcp/article/155/16/161103/199843/A-search-for-a-DFT-functional-for-actinide.
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