Green chemistry advocates the use of more environmentally benign or sustainable methods to improve the way we conduct and study chemical reactions. Catalysis, which is the employment of catalysts to improve chemical reactions, is a huge part of Green Chemistry and is a commonly employed strategy to greatly reduce chemical waste generated and energy required to improve overall chemical efficiency.
Congruent to the zeitgeist of Green Chemistry is the study of catalytic processes using computational modelling - a reliable and useful tool to improve our understanding of chemical reactions while mitigating environmental footprint.
Computational chemistry provides a critical interface between theory and bench, which will revolutionize the way we conduct chemical research, by shifting the conventional ‘trial-and-error’ approach, towards employing a rational strategy to enable new green chemistry discovery and purposeful design of new and improved catalysts or chemical reactivity through a combined theory, simulation, and artificial intelligence approach. This talk will address how computational chemistry will aid in our quest to enrich our understanding of biology and chemistry and at the same time do a part for climate change.