I'm a computational chemistry PhD student at Georgia Tech studying reactions at solid/liquid interfaces. This github page hosts projects related to my research.
PyDFT-QMMM implements QM/MM dynamics for several different PBC QM/MM approaches, including the QM/MM/Cutoff and QM/MM/PME methods. I develop and maintain this repository to aid in my research!
helPME-py is a refactorization of the helPME repository focused on providing an efficient and modular Python utility for performing Particle Mesh Ewald calculations. I performed the refactorization and I maintain this repository to aid in my research!
Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. I contribute features for including external potentials in calculations!
PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding
