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@geem-lab

Molecular Electronic Structure Group

⚛️📈 Molecular Electronic Structure Group

Welcome to the GEEM lab!

We are located in theDepartment of Chemistry at theFederal University of Santa Catarina,Florianópolis, Brazil.

We are committed to shedding light on the physical nature of unusual bonding situations,particularly those that take part in molecular recognition and self-assembly processes, materials, and transition metal complexes.

ThisGitHub organizationand thewebsiteare oriented toward people interested in computational chemistry and its applications,providing them with a glimpse of our ongoing research activities and ourselves.

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  1. overreactoverreactPublic

    ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

    Python 52 10

  2. overreact-guideoverreact-guidePublic

    ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

    Jupyter Notebook 8 3

  3. pnictogenpnictogenPublic

    ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

    Python 17 4

  4. orcinusorcinusPublic

    🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package

    Python 8 2

  5. docker-hpcdocker-hpcPublic

    💾 Dockerfiles for software commonly used in computational chemistry research and development

    Dockerfile 9 1

  6. seminarsseminarsPublic

    GEEM lab group seminars

    Python 5

Repositories

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Showing 10 of 13 repositories
  • overreact Public

    ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the@geem-lab.

    geem-lab/overreact’s past year of commit activity
    Python 52MIT 10 14(2 issues need help) 6 UpdatedMar 17, 2025
  • seminars Public

    GEEM lab group seminars

    geem-lab/seminars’s past year of commit activity
    Python 5MIT0 0 1 UpdatedMar 6, 2025
  • ccinput Public Forked fromcyllab/ccinput

    Computational Chemistry Input Generator

    geem-lab/ccinput’s past year of commit activity
    Python 1BSD-3-Clause 7 0 0 UpdatedNov 17, 2024
  • geem-lab.github.io Public

    webpage of GEEM group

    geem-lab/geem-lab.github.io’s past year of commit activity
    00 0 0 UpdatedNov 9, 2023
  • .github Public

    Organization profile

    geem-lab/.github’s past year of commit activity
    0MIT0 0 0 UpdatedAug 19, 2023
  • overreact-data Public

    Data used for testing overreact. Includes data related to a manuscript in preparation.

    geem-lab/overreact-data’s past year of commit activity
    3 2 1 0 UpdatedFeb 16, 2023
  • overreact-guide Public

    ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

    geem-lab/overreact-guide’s past year of commit activity
    Jupyter Notebook 8MIT 3 4 0 UpdatedJan 4, 2023
  • cluster-guide Public

    Documentation of the most useful resources of our cluster

    geem-lab/cluster-guide’s past year of commit activity
    CSS 4MIT 1 3 1 UpdatedJun 24, 2022
  • geem-ufsc Public
    geem-lab/geem-ufsc’s past year of commit activity
    00 0 0 UpdatedMay 23, 2022
  • docker-hpc Public

    💾 Dockerfiles for software commonly used in computational chemistry research and development

    geem-lab/docker-hpc’s past year of commit activity
    Dockerfile 9GPL-3.0 1 2 0 UpdatedJan 18, 2022

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