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@maserasgroup-repo

Maseras Group

Computational Homogeneous Catalysis group at ICIQ (Institut Català d'Investigació Química), Tarragona, Spain.

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  1. pyssian pyssian Public

    Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

    Python 19

  2. pyssian-utils pyssian-utils Public

    A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

    Python 4

  3. bdeapp bdeapp Public

    A React app to calculate Bond Dissociation Energies

    JavaScript 5

  4. sn2app sn2app Public

    Application for deriving hidden descriptors for nucleophiles: entering and leaving groups.

    JavaScript

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