Farnaz Shakib
Farnaz Shakib
Assistant Professor, Chemistry and Environmental Science
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
M.S.; Tarbiat Modares University; Computational Organic Chemistry; 2008
B.S.; University of Tabriz; Applied Chemistry; 2005
Website
Teaching Interests
Quantum chemistry
Computational Chemistry
Physical chemistry
Physical Organic chemistry
Materials science
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
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
Limbu, Dil K, & Shakib, Farnaz A (2024). SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases. Software Impacts, 19, 100604.
Shi, Yuliang, & Limbu, Dil K, & Zhang, Zeyu, & Momeni, Mohammad R, & Shakib, Farnaz A (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, 63, 7097-7106.
Limbu, Dil K, & Shakib, Farnaz A (2023). Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance. Journal of Physical Chemistry Letters, 14, 8658-8666.
Zhang, Zeyu, & Valente, Dylan S, & Shi, Yuliang, & Limbu, Dil K, & Momeni, Mohammad R, & Shakib, Farnaz A (2023). In-silico high-throughput design and prediction of structural and electronic properties of low-dimensional metal-organic frameworks. ACS Applied Materials and Interfaces, 15, 9494-9507.
Shi, Yuliang, & Momenitaheri, Mohammadreza, & Chen, Yen-Jui, & Limbu, Dil K, & Zhang, Zeyu A, & Shakib, Farnaz A (2022). Water Induced Structural Transformations in Flexible 2D Layered Conductive Metal-Organic Frameworks. Chemistry of Materials/ACS, 34, 7730.
Shi, Yuliang, & Limbu, Dil K, & Zhang, Zeyu, & Momeni, Mohammad R, & Shakib, Farnaz A (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, 63, 7097-7106.
Limbu, Dil K, & Shakib, Farnaz A (2023). Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance. Journal of Physical Chemistry Letters, 14, 8658-8666.
Zhang, Zeyu, & Valente, Dylan S, & Shi, Yuliang, & Limbu, Dil K, & Momeni, Mohammad R, & Shakib, Farnaz A (2023). In-silico high-throughput design and prediction of structural and electronic properties of low-dimensional metal-organic frameworks. ACS Applied Materials and Interfaces, 15, 9494-9507.
Shi, Yuliang, & Momenitaheri, Mohammadreza, & Chen, Yen-Jui, & Limbu, Dil K, & Zhang, Zeyu A, & Shakib, Farnaz A (2022). Water Induced Structural Transformations in Flexible 2D Layered Conductive Metal-Organic Frameworks. Chemistry of Materials/ACS, 34, 7730.
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Chapter
Dell'Angelo, David, & Brown, Sandra E, & Momenitaheri, Mohammadreza, & Shakib, Farnaz A (2021). Downscaling an open quantum system: an atomistic approach applied to photovoltaics, Elsevier. Elsevier
Software
DL_POLY Quantum v1.0
July (3rd Quarter/Summer) 2021
July (3rd Quarter/Summer) 2021