Integrated Calendar

TBA

While students and faculty are very aware of current state of the art experimental and computational technologies, there is less awareness of how these are used in practice by the pharma industry. I have been leading the AI / ML work for R&D at one of the largest pharma companies for almost two years and will share some of the methods we have been developing and using to address computational challenges across all stages of the drug discovery and development process. I Will also try to share some of the lessons I have learned over this period.

In materials science, there is a prevailing paradigm that single crystals are almost perfectly ordered, allowing their structure to be precisely represented as a unit cell, from which their electronic and mechanical properties can be derived. However, our research has uncovered that thermal motion disrupts this ideal representation in numerous materials, including halide perovskites, ion conductors, and organic semiconductors.

In this talk, I will describe our journey to comprehend thermal motion in single crystals through Raman spectra. We investigate the discrepancies between experimental observations of light scattering and theoretical predictions and consider the coupling between vibrational modes. Furthermore, we explore how such coupling impacts the functional properties of these crystals.

Direct application of renewable alcohols as electrophilic coupling partner represents a sustainable alternative, as they can be readily available in industrial scale production from lignocellulose biomass.1
However, key challenge relies on control and selective tuning of the metal-hydride for such transformations using hydrogen-borrowing (HB) catalysis. Therefore, new approaches on the development of bi-functional-metal catalysis gaining significant attention.
Recently, there is a potential drive to replace the precious noble-metal catalysts using earth abundant and inexpensive non-noble metals for sustainable organic transformations. Since past couple of years we have explored various applications of HB-catalysis using 3d-metals. A detailed mechanistic and kinetics studies were also established for such transformations.2-5