My research focuses on understanding the molecular mechanisms of interfacial reactivity in near surface and extreme geochemical environments via theoretical models and computational simulations. My experience with electronic structure codes and fluency in Unix operating environments are applied to multiscale simulations on interfacial geochemical processes of adsorption, redox transformations, and electron transfer, which control the mineral particle interaction forces underlying particle-mediated crystal growth at fundamental molecular level. Additionally, I make contributions to the development of the plane-wave NWPW module contained in the NWChem software package.