Taking steps towards a sustainable future using computational chemistry

How computer simulations help us discover new proprieties of existing materials? How we can employ them to unlock a sustainable future?

  • Date: 21 JUNE 2022  from 17:30 to 19:00

  • Event location: In presence and online event

  • Type: Lectures

Climate-change driven extreme weather conditions, population growth, and increasing levels of pollution are undeniable challenges of our age that urge us to change the way we live. In this scenario, important milestones include renewable and clean energy sources, new ways to generate clean water, and improved recycling strategies for waste materials. To achieve this, science and engineering must be employed to develop new materials and technologies. Nowadays computational tools play a vital role in the process of discovering new materials and molecules. In this talk, I will showcase how computer simulations can be used to unravel the chemical mechanisms and properties of existing materials. With this knowledge we can then move on to develop and test the next generation of materials that can help us unlock our sustainable future. I will start by introducing the main concepts at the foundation of computational chemistry tools. I will then present several examples of applications of computational chemistry to sustainability issues based on recent work carried out in my research group. These will include the use of metal-organic frameworks for water purification, transition metal catalysts for the conversion of plastics to useful products, and studies of solid/liquid interfaces relevant to the field of artwork conservation.


Martina Lessio

University of New South Wales

Visit Dr. Lessio's web page

PhD students and researchers who are interested may request an attendance certificate.