PyFrag 2019—Automating the exploration and analysis of reaction mechanisms

We present a substantial update to the PyFrag 2008 program, which was originally designed to perform a fragment‐based activation strain analysis along a provided potential energy surface. The original PyFrag 2008 workflow facilitated the characterization of reaction mechanisms in terms of the intrin...

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Veröffentlicht in:	Journal of computational chemistry Jg. 40; H. 25; S. 2227 - 2233
Hauptverfasser:	Sun, Xiaobo, Soini, Thomas M., Poater, Jordi, Hamlin, Trevor A., Bickelhaupt, F. Matthias
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA John Wiley & Sons, Inc 30.09.2019 Wiley Subscription Services, Inc
Schlagworte:	activation strain model Automation Computational chemistry Decomposition reactions density functional calculations energy decomposition analysis Exploration Organic chemistry Potential energy program Reaction mechanisms Software and Updates Strain analysis Workflow energy decomposition analysis reaction mechanisms density functional calculations automation program activation strain model
ISSN:	0192-8651, 1096-987X, 1096-987X
Online-Zugang:	Volltext
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