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  • National University of Buenos Aires - CONICET
  • Buenos Aires, Argentina

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  • gridanalyzer Public

    A library to analyze 3D grids in .dx format. Finds local minima and minimum energy paths between them.

    Tcl Updated Mar 19, 2024

  • ilsanalyzer Public

    Tcl Updated Feb 20, 2024

  • specpy Public

    Python implementation of Heller's time-dependent theory of quantum dynamics for resonant Raman, absorption and fluorescence spectroscopies.

    Mathematica 3 1 Updated Nov 22, 2023

  • mdspec Public

    Mdspec is a tool for calculating vibrational spectra from molecular dynamics trajectories.

    Mathematica GNU General Public License v3.0 Updated Apr 8, 2020

  • qumvia Public

    A GNU Vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) implementation.

    Fortran 2 1 GNU General Public License v3.0 Updated Sep 3, 2019

  • lio Public

    Forked from MALBECC/lio

    Linear implementation of DFT calculations (CPU and GPU)

    Fortran GNU General Public License v2.0 Updated Jun 30, 2018

  • hydrophobic_moment Public

    Forked from ratiom/hydrophobic_moment

    3D Hydrophobic moment calculator

    Python Updated May 25, 2015