Farnaz Alipour Shakib

Farnaz Alipour Shakib is an Assistant Professor in Chemistry and Environmental Science at New Jersey Institute of Technology (NJIT). Her research focuses on computational chemistry, materials science, and quantum mechanics simulations. She holds grants from the National Science Foundation for projects on electrically conductive materials and lithium-sulfur battery cathodes.

• PhD: Not explicitly stated in text but implied by academic rank

Research interests include design of metal-organic frameworks (MOFs), quantum chemistry simulations using DFT-B3LYP calculations, and development of advanced computational tools like DL_POLY Quantum and SHARP pack. Her work intersects machine learning applications in material modeling and electronic properties analysis of coordination polymers.

Recent articles explore path integral methods for vibrational spectra, neural network-based potential energy surfaces for MOFs, and spin crossover phenomena in magnetic materials. She has secured federal funding for inverse design of conductive coordination polymers and lithium-sulfur battery research.

• Grants: CDS&E: Inverse Design (2024-2027), Lithium-Sulfur Batteries (2023-2026)

Labs/Teams: Involved in computational materials research groups at NJIT collaborating on software development for quantum dynamics simulations.