Literature DB >> 31281990

autoDIAS: a python tool for an automated distortion/interaction activation strain analysis.

Dennis Svatunek1, Kendall N Houk1.   

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. © 2019 Wiley Periodicals, Inc.

Entities:  

Keywords:  bond theory; computational chemistry; distortion; software; strain

Year:  2019        PMID： 31281990     DOI： 10.1002/jcc.26023

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  5 in total

1.  Uncovering the Key Role of Distortion in Bioorthogonal Tetrazine Tools That Defy the Reactivity/Stability Trade-Off.

Authors:  Dennis Svatunek; Martin Wilkovitsch; Lea Hartmann; K N Houk; Hannes Mikula
Journal:  J Am Chem Soc       Date:  2022-05-02       Impact factor: 16.383

2.  Understanding chemical reactivity using the activation strain model.

Authors:  Pascal Vermeeren; Stephanie C C van der Lubbe; Célia Fonseca Guerra; F Matthias Bickelhaupt; Trevor A Hamlin
Journal:  Nat Protoc       Date:  2020-01-10       Impact factor: 13.491

3.  How the Lewis Base F- Catalyzes the 1,3-Dipolar Cycloaddition between Carbon Dioxide and Nitrilimines.

Authors:  Dennis Svatunek; Thomas Hansen; Kendall N Houk; Trevor A Hamlin
Journal:  J Org Chem       Date:  2021-02-12       Impact factor: 4.354

4.  Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann's Paradigmatic Parabola.

Authors:  Pan-Pan Chen; Pengchen Ma; Xue He; Dennis Svatunek; Fang Liu; Kendall N Houk
Journal:  J Org Chem       Date:  2021-03-26       Impact factor: 4.354

5.  Concerted [4 + 2] and Stepwise (2 + 2) Cycloadditions of Tetrafluoroethylene with Butadiene: DFT and DLPNO-UCCSD(T) Explorations.

Authors:  Dennis Svatunek; Ryan P Pemberton; Joel L Mackey; Peng Liu; K N Houk
Journal:  J Org Chem       Date:  2020-02-20       Impact factor: 4.354
  5 in total

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