Dongjae Shin's repositories
Ab_initio_thermo_HgOx
Ab-initio thermodynamic approach for the stability of SCR catalysts with different VOx structures
Bayesian_opt_tutorial
from-scratch tutorials of BO (for study)
pydrifts3d
python-based code to convert experimental DRIFTS data to 3D contour plot
Atomistic_GA
ASE-based code to globally optimize the atomic configuration of a bulk bimetallic material.
catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
dft-book
A book on modeling materials using VASP, ase and vasp
dongjae-shin.github.io
A beautiful, simple, clean, and responsive Jekyll theme for academics
GA4Qsys
Density functional theory (DFT)-based Genetic algorithm (GA) code for structural optimization of supported nanoparticle model in a queueing system
pyband
band plot using python matplotlib
SegrDNN
Code for hyper-parameter tuning of DNN model for surface segregation energy
time_propagator
code to simulate the time propagation of a wavefunction under a defined potential. scientific integrity has not been validated.
MDUI
From-scratch molecular dynamics (MD) code (C language) and graphic user interface (GUI) (Java) for study
pde_by_FDM
C-based solution of an elliptic PDE by finite difference method