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PyFrag 2019: Publications

PyFrag 2019


The PyFrag 2019 program (see also SCM's website) was specially designed to facilitate the analysis of reaction mechanisms in a more efficient and user-friendly way. It facilitates the characterization of reaction mechanisms in terms of the intrinsic properties, such as strain and interaction, of the reactants. This approach is routinely applied in the Bickelhaupt group to understand numerous organic, inorganic, and biomolecular reactions/processes.

–––– Features ––––

PyFrag reduces time-consuming laborious tasks and automates running, analyzing, and visualizing computational data

Management of multiple parallel calculations to automatically find a reaction path

Monitoring of the entire computational process along with the extraction and plotting of relevant information from large amounts of data

Analysis and presentation of these data in a clear and informative way

The activation strain and canonical energy decomposition results that are generated relate the characteristics of the reaction profile in terms of intrinsic properties of the reactant species:

Bond energies

Strain energies

Interaction energies

Orbital overlaps

Orbital energies

Gross populations

Voronoi Deformation Density Charges

–––– Important Links ––––

–––– Compatibility ––––

Screenshot 2022-02-03 at 16.58.11.png

–––– References ––––

PyFrag 2019 – Automating the exploration and analysis of reaction mechanisms​

X. Sun, T. M. Soini, J. Poater, T. A. Hamlin, F. M. Bickelhaupt

J. Comput. Chem. 2019, 40, 2227-2233

PyFrag 2007-2020: X. Sun, T. Soini, L. P. Wolters, W.-J. van Zeist, C. Fonseca Guerra, T. A. Hamlin, F. M. Bickelhaupt

Vrije Universiteit Amsterdam, The Netherlands

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