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    9 repositories

    • QuantumChemistryEducation

      Public
      Educational resources and Jupyter Notebooks for teaching and learning quantum chemistry and computational chemistry concepts at undergraduate and graduate levels.
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•1•0•0•Updated Nov 18, 2024Nov 18, 2024

    • openmm-ml

      Public
      High level API for using machine learning models in OpenMM simulations
      Python
      •
      Other
      •27•0•0•0•Updated Mar 22, 2023Mar 22, 2023

    • SI_CO2Ar

      Public
      SI documentation for the journal article entitled, "Theoretical investigation of the vibrational structure of the Ar-CO2 complex"
      C++
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Feb 3, 2022Feb 3, 2022

    • github-tutorial

      Public
      Set up for the MolSSi MM Tools Workshop
      21•0•0•0•Updated Jun 24, 2021Jun 24, 2021

    • SI_CO2Trimers

      Public
      SI documentation for the journal article entitled, "Exploring the anharmonic vibrational structure of CO2 trimers."
      carbon-dioxidevibrational-spectroscopy
      GNU General Public License v3.0
      •1•1•0•0•Updated Dec 8, 2020Dec 8, 2020

    • dimer-freq-manuscript

      Public
      C++
      •3•1•0•0•Updated Feb 5, 2019Feb 5, 2019

    • SINDO

      Public
      Fortran
      •0•0•0•0•Updated Jan 18, 2019Jan 18, 2019

    • pair

      Public
      Jupyter Notebook
      •0•2•2•0•Updated Jun 23, 2018Jun 23, 2018

    • SI_JCC25053

      Public
      Sode and Cherry (2017) JCC supporting information
      0•0•0•0•Updated Oct 17, 2017Oct 17, 2017