Pinned Repositories
Autonoma
A Tool for High Throughput Computational Simulations on the Palmetto High Performance Computing Cluster
DES-FF
Dissertations_and_Theses
Ferrites-Saturation-Magneticzation-Machine-Learning-Model
This project implements an XGBoots machine-learning algorithm to uncover structure composition-saturation magnetization relationship for non-stoichiometric metal substituted ferrites. Essential to learn how to tune compositions of ferrites to achieve desired magnetic properties. Specifically, Mn, Co, Ni, Cu, and Zn inverse spinel structure, for which magnetic moments are computed using DFT calculations.
Geomtry-files-for-Insights-into-the-Roles-of-Water-on-the-Aqueous-Phase-Reforming-of-Glycerol
hbonds
JoVE_article
Liquid-Solid-Adsorption
code for paper "A Method for Obtaining Liquid−Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H2O", https://dx.doi.org/10.1021/acs.jctc.9b01249
MCPliQ
Multi-Scale-Sampling-Code
A pipeline to simplify multi-scale sampling method in JOVE paper
Getman Research Group's Repositories
getman-research-group/JoVE_article
getman-research-group/Ferrites-Saturation-Magneticzation-Machine-Learning-Model
This project implements an XGBoots machine-learning algorithm to uncover structure composition-saturation magnetization relationship for non-stoichiometric metal substituted ferrites. Essential to learn how to tune compositions of ferrites to achieve desired magnetic properties. Specifically, Mn, Co, Ni, Cu, and Zn inverse spinel structure, for which magnetic moments are computed using DFT calculations.
getman-research-group/Multi-Scale-Sampling-Code
A pipeline to simplify multi-scale sampling method in JOVE paper
getman-research-group/Autonoma
A Tool for High Throughput Computational Simulations on the Palmetto High Performance Computing Cluster
getman-research-group/Depository-Differences-in-solvation-thermodynamics-of-oxygenates-at-Pt-Al2O3-perimeter-versus-Pt-111
getman-research-group/DES-FF
getman-research-group/DES-FORCEFIELD
getman-research-group/Dissertations_and_Theses
getman-research-group/Ethylene-hydro-log-files
getman-research-group/Files-for-Insights-into-how-the-aqueous-environment-influences-the-kinetics-and-mechanisms
getman-research-group/Geomtry-files-for-Insights-into-the-Roles-of-Water-on-the-Aqueous-Phase-Reforming-of-Glycerol
getman-research-group/hbonds
getman-research-group/Liquid-Solid-Adsorption
code for paper "A Method for Obtaining Liquid−Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H2O", https://dx.doi.org/10.1021/acs.jctc.9b01249
getman-research-group/MCPliQ
getman-research-group/Ni4-Cluster-Structure-Files
getman-research-group/SI_CoMo6SX
getman-research-group/MIL-100-Second-Sphere-Coordination-Effects
getman-research-group/SI-ChAA