期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 28, 页码 2509-2515出版社
WILEY
DOI: 10.1002/jcc.26023
关键词
computational chemistry; bond theory; distortion; strain; software
资金
- Austrian Science Fund (FWF) [J 4216-N28]
- Hochschuljubilaumsstiftung of the city of Vienna [H-331849/2018]
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. (c) 2019 Wiley Periodicals, Inc.
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