Repositories list

• Contrasting-Historical-and-Physical-Perspectives-in-Asymmetric-Catalysis

  Public
  Basic scripts, results, and datasets used for the perspective on ee vs ddG in reaction modeling.

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Aug 10, 2024Aug 10, 2024

• Spectra_Analyzer

  Public
  Python

  •0•1•0•0•Updated Feb 4, 2021Feb 4, 2021

• plot_spectra

  Public
  The script enables to plot IR spectra with arbitrary x-axis interruptions and more.

  spectrummatplotlibspectroscopy+ 1plotting-scripts

  Python

  •

  MIT License

  •0•1•0•0•Updated Jun 2, 2020Jun 2, 2020

• TUNNEX

  Public
  Tunneling in experiments (TUNNEX) is a free open-source program with an easy-to use graphical user interface (GUI) to simplify the process of WKB computations.

  C++

  •

  GNU General Public License v3.0

  •3•6•0•0•Updated Jun 2, 2020Jun 2, 2020

• make_projections

  Public
  This helper tool of TUNNEX is an interface to Gaussian09/16 to facilitate the projected frequency computation from IRC forward and reverse output files.

  chemistrycomputational-chemistrywkb+ 1tunneling

  C++

  •

  GNU General Public License v3.0

  •0•1•1•0•Updated Jul 17, 2019Jul 17, 2019