Journal of Chemical Physics, volume 155, issue 16, pages 161103
A search for a DFT functional for actinide compounds
Publication type: Journal Article
Publication date: 2021-10-28
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 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.
Citations by journals
1
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Science and Technology of Advanced Materials Methods
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Science and Technology of Advanced Materials Methods
1 publication, 16.67%
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Inorganic Chemistry
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Inorganic Chemistry
1 publication, 16.67%
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Journal of Chemical Physics
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Journal of Chemical Physics
1 publication, 16.67%
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Computational and Theoretical Chemistry
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Computational and Theoretical Chemistry
1 publication, 16.67%
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Journal of Molecular Liquids
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Journal of Molecular Liquids
1 publication, 16.67%
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1
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Citations by publishers
1
2
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Elsevier
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Elsevier
2 publications, 33.33%
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Taylor & Francis
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Taylor & Francis
1 publication, 16.67%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 16.67%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 16.67%
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1
2
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- We do not take into account publications that without a DOI.
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- Statistics recalculated weekly.
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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://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 -
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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 = {American Institute of Physics (AIP)},
month = {oct},
url = {https://doi.org/10.1063%2F5.0067631},
number = {16},
pages = {161103},
doi = {10.1063/5.0067631}
}
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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://doi.org/10.1063%2F5.0067631.