Atiya Banerjee

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735
P.O. Box 5000
Upton, NY 11973-5000

abanerjee2@bnl.gov

Expertise | Research | Education | Appointments | Publications | Highlights | Awards

Expertise

Protein Structure Prediction, Density Functional Theory, Quantum Computing,
Optimization Algorithms, Cheminformatics, Empirical Modeling (ANN, Support Vector Machines)

Research Activities

Prediction of Mossbauer Parameters of Diiron Complexes using Density Functional Theory

• Predicted Mossbauer Parameters of Nonheme Diiron Complexes using various local and hybrid functionals and evaluating their characteristics on specific coupling states

• Characterized electronic properties of local nuclei to determine correlations with DFT predictions

• Employed machine learning techniques to determine electronic and geometric descriptors for Mossbauer predictions of mono-iron complexes

• Developed software tool for automating geometries of diiron complexes consisting of various ligand and bridge combinations

  Characterization of Diiron Active Site of selectively C-H functionalizing Membranous Monooxygenase

• Performed electronic and geometrical characterization of diiron active site using DFT and QM-MM electrostatic embedding models

• Elucidated possible reaction mechanism for the monooxygenase

• Developed model systems for evaluating the protonation and electron transfer characteristics of the active site of monooxygenase

• Evaluated homology models using computational chemistry for virtual screening

Education

Doctor of Philosophy (Chemical Engineering)   Stillwater, OK, USA      2020
Oklahoma State University

Master of Technology (Chemical Engineering)  Roorkee, India            2015
Indian Institute of Technology, Roorkee

Bachelor of Technology (Biochemical Engineering)    Kanpur, India      2013
Harcourt Butler Technological University

Professional Appointments

Postdoctoral Research Associate,    Chemistry Division, Brookhaven National Laboratory (Sept 2020 - Present)

Graduate Research Assistant, Chemical Engineering, Oklahoma State University (Aug 2015 - July 2020)

Graduate Research Assistant, Indian Institute of Technology, Roorkee, India (July 2014 - Jun 2015)

Selected Publications

• Banerjee A, Shah JK (2020) Elucidating the effect of the ionic liquid type and alkyl chain length on the stability of ionic liquid–iron porphyrin complexes. The Journal of Chemical Physics 153:034306. https://doi.org/10.1063/5.0007815
• Banerjee A, Shah JK (2019) Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations. Physical Chemistry Chemical Physics 21:10095–10104. https://doi.org/10.1039/c9cp01538h
• Kapoor U, Banerjee A, Shah JK (2019) Evaluation of the predictive capability of ionic liquid force fields for CH4, CO2, NH3, and SO2 phase equilibria. Fluid Phase Equilibria 492:161–173. https://doi.org/10.1016/j.fluid.2019.03.013
• Banerjee A, Varshney D, Kumar S, et al (2017) Biodiesel production from castor oil: ANN modeling and kinetic parameter estimation. International Journal of Industrial Chemistry 8:253–262. https://doi.org/10.1007/s40090-017-0122-3

Research Highlights

• 2019 Publication in International Journal of Industrial Chemistry recognized as top 10 most cited articles https://www.springeropen.com/p/chemistry/highlights-2018-open-access

• Assisted doctoral advisor Dr. Jindal K. Shah in research work for obtaining NSF CAREER Award for "Computational Framework for Understanding the Biodegradability of Ionic Liquids"

Awards & Recognition

• 2019 Graduate College Dissertation Scholarship by Graduate College, Oklahoma State University for outstanding graduate level research

• 2019 Robert L. Robinson Jr. Chemical Engineering Graduate Student Fellowship for research and teaching in the School of Chemical Engineering, Oklahoma State University

• 2019 Publication in International Journal of Industrial Chemistry recognized as top 10 most cited articles https://www.springeropen.com/p/chemistry/highlights-2018-open-access

• 2018 Jim Snyder Chemical Engineering Graduate Student Fellowship for outstanding research and teaching contributions in the School of Chemical Engineering, Oklahoma State University

• 2018 Recognized for outstanding representation of student organization, ChEGSA by Graduate and Professional Student Government Association (GPSGA)

• 2017 Summer Graduate College Robberson Research Fellowship by Graduate College, Oklahoma State University

• 2016 First Place in Graduate Research poster competition organized by OSPE (Oklahoma Society of Professional Engineers)

• 2015-2017AwardedfellowshipandassociatedtoptierfellowshipforcarryingoutDoctoralresearch work at Oklahoma State University

• 2013-15 Awarded MHRD (India) fellowship for carrying out Masters research work at Indian Institute of Technology, Roorkee