Vishal Kumar Porwal

The thermodynamic and kinetic study of pyrolysis and combustion of organophosphorus compounds, and the provision of methods and models • Conducted thermodynamic and kinetic modeling of organophosphorus compounds • Studied pyrolysis and combustion to support safety, performance, and process optimization in energetic materials and industrial reactions • Developed and validated models in Chemkin Pro and Python, contributing to reliable simulations of industrial thermal decomposition pathways.

Molecular modeling of pyridinophanes containing main group elements (B and Al) including complexes of boranes with bicyclic (alkyl)(amino)carbene (BICAAC) • One of the first computational studies of bicyclic alkylamino carbene and its complexes • Intensive use of quantum computing tools and supercomputers • Data management and communication with experimental collaborators

Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases • Simulated vibrational properties and solvation effects using QM/MM, Gaussian, and Amber, improving understanding of hydrated carboxylates • Developed customized force fields for spectral prediction, applicable to chemical sensing and formulation