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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 17

  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

Repositories

Showing 4 of 4 repositories
  • sn2app Public

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

    JavaScript 0 0 0 0 Updated Apr 23, 2024
  • bdeapp Public

    A React app to calculate Bond Dissociation Energies

    JavaScript 5 0 0 0 Updated Apr 23, 2024
  • 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 17 MIT 0 9 0 Updated Jan 23, 2024
  • 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 MIT 0 3 0 Updated Dec 7, 2021

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