Naiwrit has worked on understanding the unconventional structural polymorphism of boron compounds and developed electron counting methods to understand the stability and structural characteristics of 2D, 3D, and molecular boron compounds during his Ph.D studies. After completing the PhD, he moved to the University of North Texas, USA, to work on computational electrocatalysis. There, he developed the expertise to perform simulations with electrified wet interfaces and understand the electrocatalytic activity for water-splitting reactions. He developed Python-based high-throughput materials screening workflows for two-dimensional materials to study their catalytic efficiency for water-splitting and fuel cell reactions. In his second postdoctoral position at Denmark Technical University, he worked on understanding the catalytic efficiency of single- and bi-atomic catalysts (SACs and BACs) doped on defective graphene surfaces for electrochemical Oxygen and Carbon dioxide redox reactions. The thermodynamic and kinetic descriptors defining the catalytic activity and electrochemical stability of two-dimensional SACs and BACs are explored. He also learned machine learning techniques to analyze the structural-property relations of catalysts. He got the Marie S. Curie Eurotech fellowship to conduct his research jointly at the Denmark Technical University and EPFL, Switzerland. 

In September 2022, he joined Shiv Nadar Institution of Eminence as an Assistant Professor and set up his independent research group in the chemistry department. 

• Featured in Angewandte Chemie International Ed. as the introducing author (Dec. issue, 2023, doi.org/10.1002/anie.202317682)

• Marie Skłodowska-Curie Eurotech Postdoctoral Fellowship, 2021.

• J. C. Ghosh Medal for Best Thesis 2018-2019, Physical Chemistry, Indian Institute of Science (IISc) Bangalore.

• Vasudevmurty-Soundarajan Prize for Best coursework in IISc, 2013-2014.

• Sachitanada Memorial Prize for highest Marks in Physical Chemistry, B. Sc (2008 - 2011).