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PyRad : A software shell for simulating radiolysis with Qball package
Author(s) -
Andreadi Nikolai,
Mitrofanov Artem,
Eliseev Artem,
Matveev Petr,
Kalmykov Stepan,
Petrov Vladimir
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26509
Subject(s) - radiolysis , ionizing radiation , task (project management) , process (computing) , software , computer science , chemistry , software package , irradiation , nuclear engineering , radiochemistry , nuclear physics , physics , engineering , systems engineering , operating system
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.