Repositories list

• AkimovLab.github.io

  Public
  https://akimovlab.github.io/

  HTML

  •12•2•0•0•Updated Nov 29, 2024Nov 29, 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

• 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 Sep 12, 2024Sep 12, 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

  •28•1•0•0•Updated Jul 3, 2022Jul 3, 2022

• Project_Libra-xTB

  Public
  Python

  •3•2•0•0•Updated Jun 5, 2022Jun 5, 2022

• Project-NBRA-Machine-Learninig

  Public
  Python

  •0•0•0•0•Updated Nov 17, 2021Nov 17, 2021

• Project_QSH_atomistic

  Public
  0•0•0•0•Updated Oct 17, 2021Oct 17, 2021

• Project_ML-BP

  Public
  Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus

  Jupyter Notebook

  •1•3•0•0•Updated Sep 10, 2021Sep 10, 2021

• Project_Nanocar

  Public
  Nanocar and Nanotruck dynamics by LAMMPS

  MATLAB

  •0•0•0•0•Updated Jan 31, 2021Jan 31, 2021

• Project_Libra_CP2K

  Public
  This is the project repository for nonadiabatic molecular dynamics in the neglect-of-back-reaction approximation at the many-body level of theory. The systems considered for the dynamics are Cd33Se33 and Si75H64

  Python

  •3•0•0•0•Updated Jan 15, 2021Jan 15, 2021

• Project_C60_graphene_ripple

  Public
  MD study of motion of C60 fullerene on graphene substrates with controllable ripples

  MATLAB

  •0•2•0•0•Updated Jan 8, 2021Jan 8, 2021

• Project_stochastic_state_tracking

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Jan 5, 2021Jan 5, 2021

• Project_CsPbI3_MB_vs_SP

  Public
  Python

  •2•4•0•0•Updated Dec 18, 2020Dec 18, 2020

• Project_HEOM

  Public
  The working files and examples from HEOM in Libra are contained here.

  Jupyter Notebook

  •1•4•0•0•Updated May 19, 2020May 19, 2020

• Project_NBRA-BL-NA-MD_SiNCs

  Public
  This repository contains the working files used in the work "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination"

  xyztrajectoriesdftb+ 3xyz-filesadiabatic-molecular-dynamicslandau-zener

  Python

  •1•0•0•0•Updated Jan 19, 2020Jan 19, 2020

• Project_ZnPc_few_layer_graphene

  Public
  This repository includes all input files created and used for NAMD study of electron transfer at Zn-phthalocyanine/few-layer graphene

  0-opt1-pdos

  Shell

  •0•0•0•0•Updated Sep 26, 2019Sep 26, 2019