Posts by Johan McQuillan

Patrick’s paper has been published in PRB

Patrick’s paper has been published in Physical Review B. In collaboration with Gábor Csányi at the University of Cambridge, Patrick developed a Gaussian approximation potential to simulate graphene to the same accuracy as density functional theory but at a computational cost smaller by magnitudes.

The paper is available on the PRB website and our own.

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Steve’s paper has been accepted by JACS

Steve’s paper, in collaboration with Prof. Neal Skipper and BP, has been accepted by the Journal of the American Chemical Society. Using neutron scattering and molecular dynamics simulations, this paper investigates the effect of a variety of impurities on the formation of methane hydrate to gain a better understanding of the process of hydrate nucleation.

The paper can be found here.

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Two Open Positions for Postdocs as part of the HeteroIce Project

The ICE group currently have two open positions for postdoctoral researchers. The positions are part of the ERC HeteroIce project aimed at understanding ice nucleation. Click here to apply or find out more information.

New paper accepted in Nature Chemistry

Our collaborative paper with Charlie Sykes, Michail Stamatakis and other entitled “PtCu Single Atom Alloys as a Coke Resistant Strategy for Efficient C-H Activation” has been accepted for publication at Nature Chemistry. Well done everyone!

The paper can be found online and in our publications list.

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Yasmine wins another prize!

Yasmine has been awarded the Physics Department’s Marshall Stoneham PhD prize. The citation reads “… for her quantum Monte Carlo studies of adsorption, in which she was able to obtain the most accurate reference data for the interaction of water and molecular hydrogen with hexagonal boron nitride surfaces and carbon nanotubes.”

Well done Yasmine!

Wei finished his viva!

Wei completed his viva on Monday this week and deserves a great deal of congratulations! His thesis, on quantum nuclear effects, had no changes recommended, which is a very impressive achievement! All of us at the ICE group are very proud of his work here and hope him the best for the future.

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Martin wins PhD prize!

Martin won the Marshall Stoneham prize for his PhD thesis on “Merging data-driven and computational methods to understand ice nucleation”. It is awarded by the Condensed Matter & Materials Physics Group (CMMP) for outstanding postgraduate research. Well done!

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Fabian wins Best Poster prize at the MMM Hub conference!

The second annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting took place on 3-4 September. Many excellent talks demonstrated how the computational resources provided by the MMM Hub are used to tackle challenges in many areas of biological, chemical, and physical research. This was also illustrated by more than 50 posters, spanning […]

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Science and sports in York

Last weekend, the ICE group gathered in York for the International Materials Simulation Workshop. Current and former members as well as collaborators talked about their recent projects and discussed how to tackle society’s big challenges, utilize advancements in methodology and make the most of fruitful collaborations. The meeting highlighted the diverse range of problems that […]

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Triple Triathlon at Castle Howard in support of WaterAid

The ICE group will be participating in the Castle Triathlon series for the third year in a row. This time, three relays teams are going to compete at Castle Howard, near York, on 21 July. They will be swimming, cycling and running a combined distance of roughly 280 km! As part of the tradition, the […]

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Open postdoc position (University of Manchester & ICE group)

A 2-year postdoc position is available in the Condensed Matter Physics group at the University of Manchester. The project will be carried out in collaboration with the ICE group and involves developing and applying theoretical models to understand the anomalous dielectric behaviour of water under confinement (Fumagalli et al. Science 360, 1339-1342, 2018). You can […]

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Angelos sets world record at the London Marathon!

Angelos set a new world record for the “fastest marathon dressed as a scientist (male)” at this year’s London Marathon, finishing in 3:22:51. Congratulations! He also managed to raise more than £3000 in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. Many thanks […]

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Welcome Julia!

The ICE group has a new member: Julia will be working on C-H activation at single-atom alloy catalysts. The project involves collaboration with Michail Stamatakis from UCL’s Department of Chemical Engineering. We hope you will have a pleasant and productive time in the ICE group!

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Nature Reviews Chemistry on surface premelting of water ice published!

In a recently published Nature Reviews Chemistry article, titled “Surface premelting of water ice”, Ben Slater and Angelos review the current understanding of the quasi-liquid layer (QLL) that forms on the surface of ice. The review describes how advances in experimental and computational techniques furthered our understanding in the years since Faraday first postulated the […]

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Angelos is trying to set a new world record!

Angelos will be running this year’s London Marathon with the aim of setting a new world record for the “fastest marathon dressed as a scientist (male)”. He is running in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. To find out more and […]

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Patrick wins Best Poster prize at the TYC Student Day!

For his contribution “A Machine Learning Potential for Carbon”, Patrick was awarded a Best Poster prize at this year’s TYC Student Day! He was one of the four winners chosen from more than 30 poster presentations, which highlighted the excellent research conducted within the Thomas Young Centre. Patrick had also won the Best Poster prize […]

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Group gatherings