autoDIAS: a python tool for an automated distortion/interaction activation strain analysis |
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| Authors: | Dennis Svatunek Kendall N. Houk |
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| Affiliation: | Department of Chemistry and Biochemistry, University of California, Los Angeles, California |
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| Abstract: | 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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| Keywords: | computational chemistry bond theory distortion strain software |
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