NCI Presents: TechTake is an exciting opportunity for international computational and data science leaders to discuss and demonstrate how technology supports research.

Taking place on the last Tuesday of each month, this event will run online in order to reach diverse audiences across the globe and from all fields.

TechTake is designed to prompt engaging and in-depth conversations about both the current state and potential futures of technology to broaden and deepen understanding.

TechTake, with Dr Raffaella Demichelis

Abstract:  Computational Materials Chemistry

Chemistry is small and fast. The atomic details underlying a specific chemical process or contributing to make a specific material more stable than others may not be easy to access with experimental techniques. 

Computational methods based on quantum and classical physics are nowadays able to address chemical complexity and provide atomic information that are otherwise unaccessible. They are powerful tools to assist with interpreting experiments, providing quantitative support to qualitative observations, making predictions and designing new materials and chemical processes. 

This talk will provide a general introduction to computational materials science for broad audience - where does this field come from, where are we now, where do we want to go. Specific examples and applications will be taken from the work of  Dr. Demichelis’ group, who are using Australia’s latest supercomputing facilities at NCI and at Pawsey Centre to investigate mineral structure and crystal growth.

A portrait of Raffaella Demichelis

Dr Raffaella Demichelis

Dr Raffaella Demichelis is a Senior Lecturer at Curtin University. She currently holds an ARC Future Fellowship and leads an emerging team who does research in the fields of computational materials chemistry and geochemistry. Her most significant achievements are in the fields of mineral structure and crystal growth. She led landmark research that proves a new and more comprehensive theory explaining how minerals form from aqueous solutions, and provided models that can explain the structure of debated mineral phases. 

Raffaella also contributes to develop software and potential models that are used in laboratories conducting research in chemistry, materials science and earth science worldwide. 

She spreads her enthusiasm for science through engaging with outreach and community building activities, and actively advocates for a mentally safe, flexible and inclusive research environment, allowing for more sustainable and diverse career paths.

She has received national and international recognition for her research and community engagement through being the recipient of the 2015 Caglioti prize for Early Career Chemists (Italian Academy of Science) and a 2020 WA Young Tall Poppy awardee.