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Dr Livia Bartók-Pártay

Dorothy Hodgkin Fellow 2014 – 2016 University of Cambridge and 2016 – 2019 University of Reading. Currently University of Warwick.

High throughput computation of phase diagrams

Dr Livia Bartók-Pártay, Dorothy Hodgkin Fellow

Tell us about your research

I am a computational chemist, interested in understanding the behaviour and structure of materials on the atomic scale. My research is focused on developing new simulation techniques which enables to automatically generate relevant atomic configurations, and determine their relative stability, offering complete thermodynamic information without any advance knowledge of the material, except its composition. 

My aim is to extend and apply these to a broad range of problems: calculate the phase diagram of metals and alloys, augment crystal structure prediction studies (highly relevant in developing pharmaceuticals), a novel application in calculating spectroscopic properties (for accurate measurements of composition in climate science and astrochemistry), and develop strategies to determine and improve the reliability of potential models (the mathematical formulation of atomic interactions) benefiting computational research in a wide context.

Why is the Dorothy Hodgkin Fellowship right for you?

Being on maternity leave twice within three years meant a break in my career. The fellowship provided the opportunity to gain momentum again and allowed me to focus on research. The scheme also offers crucial flexibility to allow balancing caring responsibilities and work: part-time options that can be flexibly changed, parental leave and support with childcare arrangements in conferences. 

How has the Dorothy Hodgkin Fellowship benefitted your career?

Having secured funding for five years meant that I could gain research independence and pursue an ambitious research plan with following more speculative and risky ideas as well. As the fellowship is research focused, this meant that I could limit other responsibilities (teaching or administrative) in a period where I was pressed in terms of time. 

Halfway through the fellowship, family reasons dictated to move to a different part of the UK - being able to transfer the fellowship to a different institution meant that this did not cause another break in my research work.  

What other support have you had from the Royal Society?

The Royal Society regularly organises meetings and conferences for research fellows. These are not just excellent scientific events, but provides opportunity to meet other early career researchers and exchange experiences. I have had a wonderful mentor through the Royal Society mentoring scheme, their honest and valuable advice, and our regular discussions helped me through difficult periods.

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