The process of developing new compounds and materials is increasingly driven by
computational modeling and simulation, which allow us to characterize candidates before …

In this dissertation, we highlight recent developments in the application of machine learning
for molecular modeling and simulation. After giving a brief overview of the foundations …

In the times of an ever-increasing rate of global warming and rapidly depleting fossil fuels,
renewable sources of energy are attracting vast attention and numerous efforts have been …

In this thesis, we highlight a time efficient protocol to “Inverse Engineer” a preliminary set (1st
generation library) of compounds, originating from a broad chemical space, to create novel …

This dissertation concerns the application of autonomous techniques for materials discovery.
The framework developed in our group aids material scientists in narrowing down the …

With the advent of the digital era, computational investigations (modeling and simulation)
are at the forefront of chemical and materials research. There has been a dramatic rise in the …

This dissertation presents the application of a computational and data-driven research
paradigm towards the discovery of materials for energy conversion technologies. The …