Repositories list

• Project_NAMD_assessment

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Feb 2, 2026Feb 2, 2026

• Project_CZTS

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •1•0•0•0•Updated Feb 1, 2026Feb 1, 2026

• Project_Fullerenes

  Public
  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •1•0•0•0•Updated Dec 25, 2025Dec 25, 2025

• AkimovLab.github.io

  Public
  https://akimovlab.github.io/

  HTML

  •13•2•0•0•Updated Dec 11, 2025Dec 11, 2025

• OpenPhysChem

  Public
  Physical Chemistry Theory and Problems - to be used for various PChem courses

  Jupyter Notebook

  •

  Creative Commons Zero v1.0 Universal

  •0•0•0•0•Updated Nov 18, 2025Nov 18, 2025

• Project_Bohmian

  Public
  Quantum trajectory calculations made stable with Lorentzian trajectory basis functions

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Oct 2, 2025Oct 2, 2025

• Project_Elo_N_Tasks

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Sep 28, 2025Sep 28, 2025

• Project_Libra_MOPAC

  Public
  Creative Commons Zero v1.0 Universal

  •0•1•0•0•Updated Sep 16, 2025Sep 16, 2025

• Project_small_TiO2_clusters

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •1•0•1•0•Updated Aug 13, 2025Aug 13, 2025

• Project_ML_BP_revision1

  Public
  Jupyter Notebook

  •2•0•0•0•Updated Jul 13, 2025Jul 13, 2025

• Project_RPI

  Public
  Python

  •1•0•0•0•Updated May 17, 2025May 17, 2025

• Project_MLBP_excitonic

  Public
  Jupyter Notebook

  •1•0•0•0•Updated May 9, 2025May 9, 2025

• Computational_Chemistry_with_NWChem

  Public
  The Physical Chemistry Lab (CHE 330) course, or at least some of the related materials

  Python

  •

  Creative Commons Zero v1.0 Universal

  •0•0•0•0•Updated Mar 31, 2025Mar 31, 2025

• Project_QTSH

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •1•0•0•0•Updated Dec 21, 2024Dec 21, 2024

• Project_ML_EFG

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •1•0•0•0•Updated Nov 14, 2024Nov 14, 2024

• Project_F_tracking

  Public
  Energy and Force based algorithm for identification of trivial crossings

  Jupyter Notebook

  •0•0•0•0•Updated Nov 6, 2024Nov 6, 2024

• Project_TiO2_water_methods_assessment

  Public
  Python

  •1•0•0•0•Updated Sep 4, 2024Sep 4, 2024

• Project_FSSH-3

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jun 13, 2024Jun 13, 2024

• Project_Libra-eQE

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Apr 22, 2024Apr 22, 2024

• Project_XF_methods_assessment

  Public
  Python

  •1•0•0•0•Updated Mar 17, 2024Mar 17, 2024

• Project_ML_Ham_for_NAMD

  Public
  Python

  •1•1•0•0•Updated Mar 5, 2024Mar 5, 2024

• Project_pysycomp

  Public
  Documentation of the Pysces code

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •3•0•0•0•Updated Jan 18, 2024Jan 18, 2024

• Project-TC-NBRA

  Public
  Data files, figures, and scripts for the thermally-corrected NBRA project

  Jupyter Notebook

  •0•0•0•0•Updated Nov 26, 2023Nov 26, 2023

• CHE512-Spring2023

  Public
  Jupyter Notebook

  •6•0•0•0•Updated May 18, 2023May 18, 2023

• Project_NAMD_Integrators

  Public
  Python

  •

  GNU General Public License v3.0

  •1•0•0•0•Updated Feb 20, 2023Feb 20, 2023

• Project_Jacobs_ladder

  Public
  Jupyter Notebook

  •1•0•0•0•Updated Feb 9, 2023Feb 9, 2023

• Project-C3N4

  Public
  Python

  •

  Creative Commons Zero v1.0 Universal

  •2•2•0•0•Updated Jan 5, 2023Jan 5, 2023

• Project_Libra_QTAG

  Public
  Implementation of the QTAG methodology in Libra

  Jupyter Notebook

  •2•0•0•0•Updated Sep 28, 2022Sep 28, 2022

• Project_rNA-MD

  Public
  Python

  •1•0•0•0•Updated Sep 6, 2022Sep 6, 2022

• Cyber_Training_Workshop_2022

  Public
  CyberTraining workshop 2022

  HTML

  •

  Other

  •27•1•0•0•Updated Jul 3, 2022Jul 3, 2022