The proposal titled “New Frontiers for Material Modeling via Machine Learning Techniques with Quantum Monte Carlo” was awarded a 2019 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) grant by the U.S. Department of Energy’s Office of Science. The project lead by Dario Alfè and in collaboration with Gábor Csányi in Cambridge involves Angelos, Andrea and Gerit, who will have access to 1.25 million node-hours on some of the most powerful U.S. supercomputers. These resources are required to perform computationally very demanding quantum Monte Carlo simulations to provide highly accurate reference data for the adsorption of water on graphene, which will be used to build a machine learning potential. The importance of this work is stressed by being presented as one of six allocation highlights in the INCITE award announcement. You can find out more about the projects here.
We are happy to welcome some new people who joined the group over the last few weeks. Tai is doing a postdoc in a joint UCL – BP project. Fabian is sharing his PhD time between UCL and Imperial College. Michael already did his Master project in our group and is now continuing his work as a PhD student. Last but not least, Irene and Joseph will be doing their Master projects in the ICE group.
Welcome and have an ice time!
Congratulations to Martin, who finished his viva last week! His work focused on ice nucleation, in particular on finding descriptors that indicate good ice nucleating agents and the role of dynamical heterogeneity in homogeneous ice nucleation.
Yesterday morning’s adverse weather conditions (to put it mildly) made the triathlon even more challenging. The swimmers had to cope with very cold water, the hilly bike track was dangerously slippery and the running track was mostly covered in mud. Undeterred, both teams completed the triathlon – soaking wet (even the ones that didn’t swim!) and/or muddy but (mostly) unharmed. Well done!
The great support for our WaterAid fundraising campaign undoubtedly provided a large motivational boost. Every donation helps to provide clean water for everyone – many thanks for contributing!
Don’t be fooled by the nice weather in this picture – the conditions during the Hever Castle Triathlon were truly awful!
The next issue of The Journal of Physical Chemistry Letters will feature cover art from the perspective article ‘Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys’ by Matthew T. Darby, Michail Stamatakis, Angelos Michaelides, and E. Charles H. Sykes. The cover depicts the atomic structure of a so-called single-atom alloy, which is bimetallic alloy with a low concentration of the catalytically active component. One of these active sites prominently features a methane molecule after C-H bond activation. Dispersing the active component offers potential for well-defined and enhanced catalytic performance.
View the full cover page here. The article itself can be found here (or on our publications site).
After last year’s phenomenal victory, the ICE group is participating for the second time in the Hever Castle Triathlon. This year, there will be two relay teams: Phil, Gabriele, and Angelos will compete again in the half-ironman, while Andrea, his wife Sara, and Patrick will compete over the Olympic distance.
The ICE group is not only trying to defend the title but also hoping to repeat the success of last year’s fundraising campaign for WaterAid. Please have a look at our charity page, and many thanks to all past and future supporters!
A position for a Research Associate in Computational Catalysis is now open. The project about methane activation at single atom alloys involves collaboration with Dr Michail Stamatakis and Prof. Charlie Sykes. To find out more or to apply, click here.
The ICE group is happy to welcome Sam Azadi and Piero Gasparotto, who joined us last month. The weather appeared eager to welcome them warmly as well, and we hope their time here will be as enjoyable and successful as the first month promised it to be.
Michael won a prize for the Best Final Year MSci presentation in the Condensed Matter and Materials Physics (CMMP) group for his project on ice nucleation titled “Achieving Cubic Ice”. Congratulations!
Two PhD positions are available in the ICE group. The projects are aimed at applying and developing computer simulation approaches to better understand the formation of ice.
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