Dongjae Shin, Ph. D.👨‍🎓

I am currently working as a postdoctoral researcher in the Department of Materials Science and Engineering, Seoul National University (SNU). 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)