Farnaz Shakib
Assistant Professor, Chemistry and Environmental Science
973-596-3598
368 Tiernan Hall (TIER)
About Me
Dr. Shakib completed her Bachelor degree in applied chemistry at the University of Tabriz, Iran, followed by her Master in computational organic chemistry at Tarbiat Modares University. She obtained her PhD from University of Alberta, Canada, with Prof. Gabriel Hanna in 2016. Her PhD studies was the starting point of her career in developing state-of-the-art nonadiabatic dynamics methods to study the quantum mechanical nature of charge transfer reactions. There, she developed and applied a new mixed quantum-classical Liouville method to simulate the dynamics of proton-coupled electron transfer (PCET) reactions in condensed phases. In March 2016 she entered the United States to continue her career as 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. In September 2019, Dr. Shakib joined NJIT to embark her independent research career with focus on developing accurate yet efficient computational platforms to investigate charge transfer dynamics in multi-configurational condensed-phase materials for energy storage/conversion purposes.
Education
Ph.D. ; University of Alberta ; Theoretical and Computational Chemistry ; 2016

M.S. ; Tarbiat Modares University ; Computational Organic Chemistry ; 2008

B.S. ; University of Tabriz ; Applied Chemistry ; 2005

Website
https://research.njit.edu/mdmsl/
2025 Fall Courses
CHEM 700B - MASTERS PROJECT

CHEM 725 - INDEPENDENT STUDY I

CHEM 591 - GRADUATE CO-OP WORK EXPER II

CHEM 491 - RESEARCH & INDEP STUDY I

CHEM 701B - MASTERS THESIS

EVSC 701B - MASTER'S THESIS

CHEM 336 - QUANTUM CHEMISTRY

CHEM 701C - MASTERS THESIS

CHEM 726 - INDEPENDENT STUDY II

EVSC 591 - GRADUATE WORK EXPERIENCE I

EVSC 592 - GRADUATE WORK EXPERIENCE II

EVSC 701C - MASTER'S THESIS

EVSC 726 - INDEPENDENT STUDY II

CHEM 590 - GRADUATE CO-OP WORK EXPER I

EVSC 790A - DOCTORAL DISSERTATION

FRSC 491 - RESEARCH & INDEP STUDY I

MTSE 792B - PRE-DOCTORAL RESEARCH

CHEM 492 - RESEARCH & INDEP STUDY

CHEM 790A - DOCTORAL DISSERTATION

CHEM 792B - PRE-DOCTORAL RESEARCH

EVSC 700B - MASTER'S PROJECT

EVSC 725 - INDEPENDENT STUDY I

CHEM 391 - RESEARCH AND INDEPENDENT STUDY

EVSC 792B - PRE-DOCTORAL RESEARCH

Teaching Interests
Quantum chemistry
Computational Chemistry
Physical chemistry
Physical Organic chemistry
Materials science
Past Courses
CHEM : ADVANCED PHYSICAL CHEMISTRY

CHEM 2020: GRADUATE SEMINARS,

CHEM 235: PHYSICAL CHEMISTRY II

CHEM 336: QUANTUM CHEMISTRY

CHEM 437: APPLICATIONS OF COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELING

CHEM 437: APPLIED COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELLING

CHEM 491: RESEARCH AND INDEPENDENT STUDY

CHEM 658: ADVANCED PHYSICAL CHEMISTRY

CHEM 737: APPLICATIONS OF COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELING

CHEM 737: COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELLING

CHEM 791: GRADUATE SEMINARS

EVSC 791: GRADUATE SEMINARS

Research Interests
Shakib Theory Group is driven to design and predict hybrid organic/inorganic nanoporous materials for a variety of applications including photoelectronic energy conversion reactions, electronic energy storage and electrically-transduced chemical sensing. To this end, we develop new quantum dynamics methodologies enabling us to include both nuclear quantum effects and transitions between electronic states. Using these methodologies, we are able to capture the dynamics of proton, electron and proton-coupled electron transfer phenomena in these systems with both very high accuracies and efficiencies. Applying such accurate dynamics methods on these complex systems with many degrees of freedom requires developing new computational platforms for obtaining accurate potential energy surfaces in a timely manner. Our group is interested in developing such platforms based on ab initio parametrized force fields, on-the-fly electronic structure calculations, and through quantum computations. In conjunction with developing our dynamics methods, we also apply periodic solid-state electronic structure calculations to probe the electronic and photochemical properties of the interested systems.
Journal Article
Dil K Limbu, Farnaz A Shakib. 2024. "SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases." Software Impacts , vol. 19 , pp. 100604.

Yuliang Shi, Dil K Limbu, Zeyu Zhang, Mohammad R Momeni, Farnaz A Shakib. 2023. "Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks." Journal of Chemical Information and Modeling , vol. 63 , pp. 7097-7106.

Dil K Limbu, Farnaz A Shakib. 2023. "Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance." Journal of Physical Chemistry Letters , vol. 14 , pp. 8658-8666.

Zeyu Zhang, Dylan S Valente, Yuliang Shi, Dil K Limbu, Mohammad R Momeni, Farnaz A Shakib. 2023. "In-silico high-throughput design and prediction of structural and electronic properties of low-dimensional metal-organic frameworks." ACS Applied Materials and Interfaces , vol. 15 , pp. 9494-9507.

Yuliang Shi, Mohammadreza Momenitaheri, Yen-Jui Chen, Dil K Limbu, Zeyu A Zhang, Farnaz A Shakib. 2022. "Water Induced Structural Transformations in Flexible 2D Layered Conductive Metal-Organic Frameworks." Chemistry of Materials/ACS , vol. 34 , pp. 7730.

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Chapter
David Dell'Angelo, Sandra E Brown, Mohammadreza Momenitaheri, Farnaz A Shakib. "Downscaling an open quantum system: an atomistic approach applied to photovoltaics." "Green Chemistry and Computational Chemistry," Elsevier, 2021.

Software
"DL_POLY Quantum v1.0"
July (3rd Quarter/Summer), 2021.