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Prajay Patel

Postdoctoral Appointee


Prajay Patel is a postdoctoral scholar in the Catalysis Science Group of the Chemical Sciences and Engineering Division. His research interests include computational catalysis and machine learning for chemistry and is currently working on the modelling of X-ray Absorption Near Edge Structure (XANES) spectroscopy for transition metal complexes with both electronic structure methods and machine learning techniques. His graduate work focused on the development and application of effective quantum chemical strategies for potential energy surfaces, transition metals, high accuracy thermochemistry, and catalysis. He has also mentored several high school and undergraduate students in various research projects and has been involved in STEM community outreach programs over the past several years.


  • B.S., Chemistry and Mathematics, University of Texas at Arlington (UTA), 2014
  • Ph.D., Chemistry, Michigan State University (MSU), 2019

Research and Professional Experience

  • 2019-Present  Postdoctoral Appointee, Chemical Sciences and Engineering Division, Argonne
  • 2014-2019      Graduate Research Assistant, University of North Texas (UNT) and MSU
  • 2014-2017      Graduate Teaching Assistant, UNT and MSU   
  • 2012-2014      Undergraduate Research Assistant, UTA
  • 2013-2014      Chemistry Clinic Tutor, UTA
  • 2012-2014      Math Clinic Tutor, UTA (Tutor of the year for 2014)

Key Awards and Honors

  • College of Natural Science Dissertation Continuation Fellowship (MSU) 2019
  • College of Arts and Sciences Graduate Student Support Grant Recipient (UNT)  2015-2016
  • Graduate Assistantship Tuition Scholarship (UNT)  2014-2015
  • Mathematics Outstanding Senior (UTA) 2014
  • H.A.D. Dunsworth Scholarship (UTA) 2013-2014
  • Daniel and Linda Armstrong Scholarship (UTA) 2013-2014
  • College of Science Dean’s List for Academic Excellence (UTA) 2012-2014
  • National Science Foundation Robert Noyce Summer Internship Recipient 2011
  • President’s Charter Scholarship (UTA) 2010-2014
  • Top 10 Percent Scholarship (UTA) 2010-2014

Selected Publications

  1. Patel, P.; Wells, R. H.; Kaphan, D. M.; Delferro, M.; Skodje, R. T.; Liu, C. Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst. ACS Catal., 2021, 11, 7257-7269 https://​doi​.org/​10​.​1021​/​a​c​s​c​a​t​a​l​.​1​c​00688.
  2. Chapovetsky, A.; Patel, P.; Liu, C.;Sattelberger, A. P.; Kaphan, D. M.; Delferro, M. Electrochemical Investigation of Low-Valent Multiply M≡M Bonded Group VI Dimers: A Standard Chemical Reduction Leads to an Unexpected Product Organometallics 2020, 39, 4430-4436https://​doi​.org/​10​.​1021​/​a​c​s​.​o​r​g​a​n​o​m​e​t​.​0​c​00533.
  3. Patel, P; Wilson, A. K. Computational chemistry considerations in catalysis: Regioselectivity and metal-ligand dissociation Catal. Today 2020, 358, 422-429
  4. Patel, P.; Kuntz, D. M.; Jones, M. R.; Wilson, A. K. SAMPL6 LogP Challenge: Machine Learning and Quantum Mechanical Approaches J. Comput. Aided. Mol. Des. 2020, 34, 495510https://​doi​.org/​10​.​1007​/​s​10822​-​020​-​00287-0.
  5. Patel, P.; Wang, J.; Wilson, A. K. Prediction of pKas of Late Transition Metal Hydrides Via a QM/QM Approach. J. Comput. Chem. 2020, 41, 171-183. https://​doi​.org/​10​.​1002​/​j​c​c​.​26057.  (Cover Article)