autoDIAS : a python tool for an automated distortion/interaction activation strain analysis
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 28 vom: 30. Okt., Seite 2509-2515 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't bond theory computational chemistry distortion software strain |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. The distortion/interaction activation strain (DIAS) analysis is a powerful tool for the investigation of energy barriers. However, setup and data analysis of such a calculation can be cumbersome and requires lengthy intervention of the user. We present autoDIAS, a python tool for the automated setup, performance, and data extraction of the DIAS analysis, including automated detection of fragments and relevant geometric parameters. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 15.05.2020 Date Revised 23.02.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26023 |