Journal of Computational Chemistry, volume 42, issue 13, pages 944-950

PyRad: A software shell for simulating radiolysis with Qball package

Publication typeJournal Article
Publication date2021-03-04
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor3
ISSN01928651, 1096987X
General Chemistry
Computational Mathematics
Abstract

The assessment of the radiolytic stability of media is an important task in the fields of nuclear power engineering and radiochemistry. Such studies must be carried out in special laboratory conditions with the use of sources of ionizing radiation, which may increase personal doses of the staff. In addition, difficulties arise in studying the products of irradiated media. While it is impossible to abandon experiments to obtain reliable results in this area, computational methods of quantum chemistry can reduce the number of experiments and help understand the mechanisms of the reactions that occur during radiolysis. Here we would like to present a software shell of the Qb@ll program performing time‐dependent density functional theory simulations of the radiolysis process.

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Andreadi N. et al. PyRad: A software shell for simulating radiolysis with Qball package // Journal of Computational Chemistry. 2021. Vol. 42. No. 13. pp. 944-950.
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Andreadi N., Mitrofanov A., Eliseev A., Matveev P. I., Kalmykov S. N., Petrov V. G. PyRad: A software shell for simulating radiolysis with Qball package // Journal of Computational Chemistry. 2021. Vol. 42. No. 13. pp. 944-950.
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TY - JOUR
DO - 10.1002/jcc.26509
UR - https://doi.org/10.1002%2Fjcc.26509
TI - PyRad: A software shell for simulating radiolysis with Qball package
T2 - Journal of Computational Chemistry
AU - Eliseev, Artem
AU - Andreadi, Nikolai
AU - Mitrofanov, Artem
AU - Matveev, Petr I
AU - Petrov, Vladimir G
AU - Kalmykov, Stepan N.
PY - 2021
DA - 2021/03/04 00:00:00
PB - Wiley
SP - 944-950
IS - 13
VL - 42
SN - 0192-8651
SN - 1096-987X
ER -
BibTex |
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BibTex Copy
@article{2021_Andreadi
author = {Artem Eliseev and Nikolai Andreadi and Artem Mitrofanov and Petr I Matveev and Vladimir G Petrov and Stepan N. Kalmykov},
title = {PyRad: A software shell for simulating radiolysis with Qball package},
journal = {Journal of Computational Chemistry},
year = {2021},
volume = {42},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002%2Fjcc.26509},
number = {13},
pages = {944--950},
doi = {10.1002/jcc.26509}
}
MLA
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MLA Copy
Andreadi, Nikolai, et al. “PyRad: A software shell for simulating radiolysis with Qball package.” Journal of Computational Chemistry, vol. 42, no. 13, Mar. 2021, pp. 944-950. https://doi.org/10.1002%2Fjcc.26509.
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