Farnaz Shakibمشاهده پروفایل
استادیار
Dr. Farnaz Shakib is an Assistant Professor in the Department of Chemistry and Environmental Science at NJIT. She leads the MDMSL research group, focusing on computational methods for charge transfer dynamics in energy-relevant materials. Her work integrates quantum mechanics, molecular dynamics, and machine learning to study multi-configurational systems like metal-organic frameworks (MOFs) and photovoltaic materials. Education: Ph.D. in Theoretical & Computational Chemistry, University of Alberta (2016) M.S. in Computational Organic Chemistry, Tarbiat Modares University (2008) B.S. in Applied Chemistry, University of Tabriz (2005) Research Interests: Dr. Shakib develops advanced computational platforms to investigate proton-coupled electron transfer (PCET) reactions, nonadiabatic dynamics, and nuclear quantum effects. Her group specializes in simulating charge transfer in: Metal-organic frameworks (MOFs) for energy storage/conversion Condensed-phase materials under thermal/photoinduced conditions Hybrid quantum-classical methods (e.g., ring polymer surface hopping) Recent Research Trends: Recent work emphasizes machine learning-driven MOF design, nuclear quantum effects in nonadiabatic simulations, and structural-electronic correlations in conductive 2D materials. Her software contributions include DL_POLY Quantum and SHARP pack, advancing path-integral-based simulations. Grants/Labs: Her lab collaborates on developing computational tools for energy materials. Research is supported by NJIT startup funds and ongoing grant submissions targeting DOE and NSF programs.









