I'm a PhD student in the MolMD group at Stony Brook University looking into how data can be used to expedite materials design and discovery for energy storage applications. For this, I'm also developing new computational tools for predicting and optimizing materials properties.
rashatwi / nmr-dataset Goto Github PK
View Code? Open in Web Editor NEWNMR dataset using DFT calculations with a mixed explicit/implicit solvation model