People

The PI

Farnaz obtained her PhD from University of Alberta, Canada, with Prof. Gabriel Hanna in 2016 as an Alberta Innovates Future Scholar. During her PhD, she employed Mixed Quantum-Classical Liouville theorem to study rate and mechanism of proton-coupled electron transfer (PCET) reactions. From 2016 to 2018, she was a postdoctoral research associate at the University of Rochester where she contributed to the development of methods such as Ring Polymer Surface Hopping and Quasi-Diabatic Integration Scheme to study thermal and photoinduced PCET reactions which earned her the “2018 Wiley Computers in Chemistry Outstanding Postdoc” award. In September 2019, Farnaz joined NJIT to embark her independent research career on developing accurate yet efficient computational platforms to investigate charge transfer dynamics in multi-configurational condensed-phase materials for energy storage/conversion purposes. | View CV

Postdoctoral Research Associate

Dil has received his Ph.D. in Computational Sciences (Physics) from the University of Southern Mississippi, 2021. In Shakib Theory Group he is expanding his knowledge on state-of-the-art non-adiabatic quantum dynamics methods to study light-induced charge transfer (CT) reaction. He is continuing the research on our group's Ring Polymer Surface Hopping methodology which is well-tailored to incorporate nuclear quantum effects into non-adiabatic molecular dynamics simulations.

Graduate Students

Yuliang obtained his MSc degree from NJIT in May 2020 and is a 3rd year PhD student in our lab. His research focuses on developing Adaptive Quantum Mechanics/Molecular Mechanics (Ad-QM/MM) methods for efficient simulation of charge transport in electrically conductive materials. He uses his vast experience in the study of the structural features and dynamical properties of nano-porous materials, including 2D EC-MOFs, in his research.