Samara University Repository
Welcome!
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.date | 2020 | |
| dc.date.accessioned | 2025-08-22T12:17:45Z | - |
| dc.date.available | 2025-08-22T12:17:45Z | - |
| dc.date.issued | 2020 | |
| dc.identifier.identifier | Dspace\SGAU\20200805\85073 | |
| dc.identifier.citation | Kabanov A.A. PATHFINDER toolkit for analysis of ion migration pathways in solids / A.A. Kabanov, Ye.A. Morkhova, N.A. Kabanova // Информационные технологии и нанотехнологии (ИТНТ-2020). Сборник трудов по материалам VI Международной конференции и молодежной школы (г. Самара, 26-29 мая): в 4 т. / Самар. нац.-исслед. ун-т им. С. П. Королева (Самар. ун-т), Ин-т систем. обраб. изобр. РАН-фил. ФНИЦ "Кристаллография и фотоника" РАН; [под ред. В. А. Фурсова]. – Самара: Изд-во Самар. ун-та, 2020. – Том 4. Науки о данных. – 2020. – С. 861-863. | |
| dc.identifier.uri | http://repo.ssau.ru/jspui/handle/123456789/12961 | - |
| dc.description.abstract | We have developed a set of shell scripts for an efficient generation and analysis of ion conductivity pathways in solids. This set of shell-scripts is called "PATHFINDER" and can be freely download at http://batterymaterials.info/downloads. PATHFINDER toolkit allows to identify ion migration pathways and generates corresponding structural files with pathways. PATHFINDER may help with transition state finding and subsequent precise DFT modeling (within NEB approach). We have shown a few examples how to apply scripts of searching for multivalent ion conductivity in magnesium-, calcium-, and strontium–oxygen-containing compounds. | |
| dc.language | en | |
| dc.title | PATHFINDER toolkit for analysis of ion migration pathways in solids | |
| dc.type | Article | |
| local.identifier.olduri | http://repo.ssau.ru/handle/Informacionnye-tehnologii-i-nanotehnologii/PATHFINDER-toolkit-for-analysis-of-ion-migration-pathways-in-solids-85073 | |
| local.identifier.olduri | http://repo.ssau.ru/handle/Informacionnye-tehnologii-i-nanotehnologii/PATHFINDER-toolkit-for-analysis-of-ion-migration-pathways-in-solids-85073 | |
| Appears in Collections: | Информационные технологии и нанотехнологии | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| ИТНТ-2020_том 4-861-863.pdf | 351.39 kB | Adobe PDF | View/Open |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.