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dongjae-shin/README.md

Dongjae Shin, Ph. D.👨‍🎓

I am currently working as a postdoctoral scholar in SUNCAT Center for Interface Science and Catalysis at SLAC National Accelerator Laboratory & Stanford University. Feel free to contact me if you have any inquiry for me.

Interests🌹

Atomistic simulations (e.g., density functional theory, DFT) for computational catalysis combined with artificial intelligence (AI)

Repository Overview

Codes for Research👨‍🔬

  • GA4Qsys: Genetic algorithm (GA) code for structural optimization of supported nanoparticle model in a queueing system
  • SegrDNN: Code for hyper-parameter tuning of DNN model for surface segregation energy
  • pydrifts3d: Python-based code to convert experimental DRIFTS data to 3D contour plot
  • Ab_initio_thermo_HgOx: Ab-initio thermodynamic approach for the stability of SCR catalysts with different VOx structures
  • BO-literature: Bayesian optimization of a heterogeneous catalyst using literature data (private $\because$ on-going work)

Toy Codes🏫

  • Bayesian_opt_tutorial: From-scratch tutorials of BO (for study)
  • MDUI: From-scratch molecular dynamics (MD) code (C language) and graphic user interface (GUI) (Java) for study
  • time_propagator: Code to quantum mechanically simulate the time propagation of a wavefunction under a defined potential (scientific integrity has not been validated).
  • Atomistic_GA: ASE-based code to globally optimize the atomic configuration of a bulk bimetallic material.
  • pde_by_FDM: C-based solution of an elliptic partial differential equation (PDE) by finite difference method (FDM)

Pinned Loading

  1. pydrifts3d pydrifts3d Public

    python-based code to convert experimental DRIFTS data to 3D contour plot

    Python 1

  2. Ab_initio_thermo_HgOx Ab_initio_thermo_HgOx Public

    Ab-initio thermodynamic approach for the stability of SCR catalysts with different VOx structures

    Jupyter Notebook 1

  3. GA4Qsys GA4Qsys Public

    Density functional theory (DFT)-based Genetic algorithm (GA) code for structural optimization of supported nanoparticle model in a queueing system

    Python

  4. SegrDNN SegrDNN Public

    Code for hyper-parameter tuning of DNN model for surface segregation energy

    Jupyter Notebook