Using computational tools to develop new materials for water purification

Climate-change driven extreme weather conditions, population growth, and increasing levels of pollution are making clean water scarcity a compelling challenge of our age.  In this scenario, developing cost-effective technologies for water purification is a top scientific priority. 

Computational chemistry offers an unprecedented opportunity to efficiently develop new materials that can target specific contaminants in polluted water. 

What Students will do

In this project students will use computational chemistry to predict the performance of various materials for removing toxic contaminants from polluted water.  The final result of the project will be to help develop design principles for the next generation of materials to be employed in water purification technologies.


  • Chemistry

Areas of Student Interest

  • Computational Chemistry
  • Environmental Chemistry and Sustainability
  • Inorganic Chemistry
  • Materials Science


Lead Academic: Dr Martina Lessio

Martina Lessio

Martina is orginally from Torino (Italy), where she completed both her bachelor's and master's degrees in Chemistry. She then moved to Princeton University (United States) where she earned a PhD in Chemistry in 2017 under the mentorship of Professor Emily Carter. During her time at Princeton, Martina used computational chemistry to investigate catalysts for CO2 conversion. After the completion of her PhD, Martina joined Columbia University (United States) as a Columbia Science Fellow. In this role, Martina was part of a team of scientists teaching the first-year undergraduate course "Frontiers of Science" and conducted research on novel functional materials in the group of Professor David Reichman. Following this experience, Martina moved to Australia to continue her research and teaching career at the University of Sydney, where she was awarded a University of Sydney Fellowship to work on computational modelling of metal-organic frameworks. In 2020, Martina joined the School of Chemistry at UNSW as a Scientia Lecturer. In this role, she uses computational methods to investigate molecules and materials for sustainability applications.