People
The people of the Method Development and Materials Simulation Lab
The PI
Dr. Farnaz A. Shakib
PhD: University of Alberta, Gabriel Hanna Group (2016)
Postdoc: University of Rochester, Frank Huo Group (2016-2018)
Postdoc: UC San Diego, Francesco Paesani Group (2018-2019)
368 Tiernan Hall
Phone: 973-596-3598
Email: shakib@njit.edu
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
Graduate Students
Yuliang Shi
312 LSEC
Email: ys537@njit.edu
Yuliang obtained his MSc degree from NJIT in May 2020 and is a 4th year PhD student in our lab. His research focuses on data-driven analysis and atomistic simulations of next-generation materials for energy conversion and storage. 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.
Sandip Bhusal
312 LSEC
Email: sb2698@njit.edu
Sandip is a 1st year PhD student and joined the team with a Master's degree from Nepal. His research focuses on the non-adiabatic dynamics of charge transfer reactions in condensed phases. He is excited about applying mixed quantum-classical Liouville dynamics in his studies.
Shahid Akbar
312 LSEC
Email: sa2828@njit.edu
Shahid is a 1st year PhD student in the Materials Science program who joined our group from Jammu and Kashmir. His research focuses on multifunctional materials. He is currently using periodic electronic structure calculations to study the structure-property-function relationship in magnetically bi-stable metal-organic frameworks.
Alfonso Minervino
312 LSEC
Email: am2923@njit.edu
Alfonso is a 5th year PhD student in our group. He is interested in applying theoretical and computational techniques in tackling environmental issues. He is currently studying the possibility of adsorption and removal of per and poly-fluoroalkyl substances (PFAS) from the environment using nano-porous materials.
High School Students
Camila Nieto
312 LSEC
Camila is a junior interested in pursuing a career path in STEM fields. In our group, she is studying the spin-crossover process in transition metal complexes using Density Functional Theory.
Alumni
Dr. Mohammad R. Momeni: Postdoctoral researcher (2019-2022)
Current position: Assistant Professor of Chemistry, University of Missouri-Kansas City (website).
Dr. Dil Limbu: Postdoctoral researcher (2021-2023)
Current position: Postdoctoral Research Associate in the Momeni group at the University of Missouri-Kansas City.
Dr. David Dell'Angelo: Postdoctoral researcher (2020-2022)
Current position: Postdoctoral Research Associate, Pôle Chimie, Montpellier Université.
Dr. Zeyu Zhang: PhD Student (2019-2023)
Current position: Postdoctoral Research Associate, Shanghai Jiao-Tong University.
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)
Shaina Pearson: Undergraduate researcher (2021-2022)
Current position: Project Manager, Antares Vision Group | Life Science.