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

Zeyu is a 5th year PhD candidate. He loves designing green and sustainable energy resources and hence his research is focused on "data-driven materials design and discovery". He is particulary interested in 2D Electrically-Conductive Metal Organic Frameworks (EC-MOFs) as the next-generation cathode materials for Li-S batteries. He is the main developer of EC-MOF/Phase I database in Shakib Theory Group and applies High-Throughput Screening and Machine Learning techniques in his research.

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.  

Daniel graduated from NJIT with a B.S. in Chemistry in May 2022 and joined the team in January 2023 as a PhD student. His research focuses on the generalization of ring polymer surface hopping for non-adiabatic dynamics.  

Alumni

Dr. Mohammad R. Momeni: Postdoctoral researcher (2019-2022)
Current position: Assistant Professor of Chemistry, University of Missouri-Kansas City (website) 

Dr. David Dell'Angelo: Postdoctoral researcher (2020-2022)
Current position: Postdoctoral Research Associate, Pôle Chimie, Montpellier Université

Tiffany Olivera: Undergraduate researcher (2019-2020)
Current position: PhD student at Rutgers University, Department of Chemistry.

Dylan Valente: Master's student (2021-2023)
Current position: PhD student at the University of Pennsylvania, Department of Chemistry.

Kyle Concha: Master's student (2022-2023)
Current position: PhD student at NJIT, Department of Chemistry and Environmental Science.

Shaina Pearson: Undergraduate researcher (2021-2022) 
Current position: Project Manager, Antares Vision Group | Life Science.

Yen-Jui Chen: Graduate researcher (2019-2020)