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Theory and methods to enable routine materials discovery and design

 


The Quantum Theory of Materials (qToM) group is based at the School of Physics of Trinity College Dublin, The University of Dublin.

Headed up by principal investigator David O’Regan, we work to develop a better computational description of electron interactions in materials of technological interest.

This website is our digital hub—here you can learn more about what we do, meet our group members, engage with our science, and find out how to contact us.

 

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qToM is committed to a sustained effort in outreach to wider society, as well as to exploring and developing new ways to communicate our work. Below is a list of some of our outreach work and outcomes to date.

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qToM has contributed talks to the TCD School of Physics Transition Year Physics Experience (TYPE) programme.

David O’Regan delivered an invited talk at the launch of Trinity Student Science Review IV.

David O’Regan coordinated the TCD School of Physics Summer Undergraduate Research Experience (SURE) programme for several years. Our group has hosted a large number of summer students over the years. For whom, see our Alumni page.

David O’Regan has also delivered a presentation on physics to the Centre for Talented Youth, Ireland (CTYI).

David O’Regan has served as president of the Dublin University Physical Society (DU Psysoc) and has delivered several talks there over the years.

Our group members have occasionally participated in various 3 Minute Thesis Competitions. Most recently, PhD student Lórien MacEnulty won People’s Choice and Runner-Up in Trinity’s very first college-wide 3MT competition.

qToM has presented to primary level students visiting the School of Physics as part of the Trinity Access Programmes…

…and to secondary level students who visit CRANN as part of the Smart Futures program.

We’ve volunteered at the BT Young Scientists Awards.

We’ve also participated in the Thesis in 3 competition at the Science Gallery.

qToM published a brief article for the College Irish language newsletter Tuathal on the work performed at CRANN.

PhD student Lórien MacEnulty won 1st Jury Prize in Ireland’s 2022 nationwide Francophone equivalent of the 3 Minute Thesis, hosted by the Irish University Association and other francophone organizations in Ireland.

PhD student Lórien MacEnulty then represented Ireland at the 2022 international MT180 competition held in Montréal, Canada. Watch their performance!

Press and Publicity

qToM’s PI David O’Regan and colleagues published an August 2021 article, titled “Single Indium Atoms and Few-Atom Indium Clusters Anchored onto Graphene via Silicon Heteroatoms” and published in ACS Nano, that gained media attention across multiple outlets:

Yet another ACS Nano publication to which qToM’s research contributed found itself highlighted in the Irish public eye two year earlier, in the summer of 2019. The paper, titled “Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets” was published on June 5, 2019 and details of its findings distributed across the following outlets in the days that ensued.

Our 2014 article “Renormalization of myoglobin-ligand binding energetics by quantum many-body effects,” authored by C. Weber, D. J. Cole, D. D. O’Regan, and M. C. Payne and published in the Proceedings of the National Academy of Sciences of the USA, has been downloaded some ~8000 times from the PNAS website and lies in the 80 percentile for online impact of PNAS articles of its age (97 percentile of tracked articles of its age). As a very modern impact indicator, a subsequent, accessibly written article describing this work was shared some 5.5k times on Facebook, including on the Physics Today feed (which has 2.5m subscribers) where it received 1k shares and 3k likes.

A press release describing this article, titled “Physicists reveal quantum effects in biological oxygen-transport,” was published on the “Top Stories” of the Trinity College Dublin homepage on July 17, 2014. This was then retransmitted via 8+ online news outlets in the days that followed.

This work was also the topic of a “Condensed Concepts” blog post by Prof. Ross H. McKenzie.

A 2013 letter to the Physical Review Letters, called “Importance of many body effects in the kernel of hemoglobin for ligand binding” and authored by C. Weber, D. D. O’Regan, N. D. M. Hine, P. B. Littlewood, G. Kotliar, and M. C. Payne, also generated online media attention. Here is an accessible and brief synopsis of this work by Prof. Robert McKenzie. Further press & publicity concerning this work includes: Take a deep breath, you just created a quantum entangled state!

Our Nature Materials article from 2013, M. Heiss et al., “Self-assembled quantum dots in a nanowire system for quantum photonics,” has been viewed some 16k times on the site, bringing it into the 90 percentile for online impact of Nature Materials articles of its age (98 percentile of tracked articles of its age), with some 100 citations gathered thus far. An accessible synopsis of this work promptly appeared on the École Polytechnique Fédérale de Lausanne homepage.

Further online media attention to our research output includes:

David’s Monograph
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