Posts by weifang

Patrick Has Published a Guest Article for Science and Engineering South

Patrick has published a guest article for Science and Engineering South, discussing the impact of the launch of the new tier two supercomputing facility, Thomas, on the future of computational materials science.

The ICE group wins the Hever Castle Half-Ironman Relay!

Thanks to everyone for supporting our charity Half-Ironman in aid of WaterAid. Amazingly we won the relay in a time of 5 hours and 41 minutes. Not bad for a bunch of scientists!
For anyone who didn’t get a chance to sponsor us before the race, it’s still not too late. See our JustGiving page at:

The ICE group is Triathlon-ing for WaterAid!

The ICE group is participating in the Hever Castle Triathlon 2017 in September for fund-raising for the charity organization WaterAid. Angelos will be the runner, Phil the swimmer and Gabriele the biker. Wish the ICE group good luck!

Please donate here, Thank you!

Wei’s paper accepted in PRL!

Wei’s paper on hydrogen diffusion on metal surfaces have been accepted in PRL! In this work, hydrogen diffusion on a variety of metal surfaces has been studied with DFT. We found many of these processes can be categorized as having barriers with conventional “parabolic-tops” or unconventional “broad-tops”. On the broad-top barriers, a temperature regime at which both classical hopping and deep tunnelling are supported simultaneously is discovered, as well as its physical origin. The unique behavior observed here has led to a series of implications both theoretically and experimentally. Please see the publications page for more details.

The ICE group is recruiting post-docs!

The group is recruiting two post-docs to work on the ice nucleation project. The positions are part of the “HeteroIce” European Research Council (ERC) grant awarded to the Michaelides group. More details can be found in this link.

Philipp completed his viva!

Philipp has just passed his PhD viva today! Congratulations to him, or Dr. Pedevilla! Philipp has been with the ICE group for 4 years, he also got his master degree in the group. He has found a consultant job at Deloitte. His PhD work focus on understanding ice nucleation on rocks using computer simulations.


Phosphorus in carbon nanowires

The discovery of phosphorene, has sparked a renewed interest in the highly diverse chemistry and complex structures of this important main group element. This collaboration work demonstrated experimentally white phosphorus can be filled into single wall carbon nanotubes (SWCNTs) from the liquid and thereby stabilized against the highly exothermic reaction with atmospheric oxygen.

In addition to the experimental approaches, the possible chain structures arising in SWCNTs with different diameters are evaluated using density functional theory (DFT), combined with AIRSS (ab initio random structure search). The theory shows excellent agreement with the experiment observations.

This work has been highlighted in Chemistry World!

Article selected as a 2016 JCP Editors’ Choice

Our article: “The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol” has been selected as a 2016 JCP Editors’ Choice article. This is a collection containing 70 articles selected by the editors as the most innovative and influential articles of 2016. They are freely available to download through the end of 2017. Click here for a brief highlight of this work.

Yasmine’s paper published in JCP

Yasmine’s paper studying the interaction between water/hydrogen and carbon nanotube has been published in the Journal of Chemical Physics. Congratulations to her! In this amazing work, they benchmarked of a variety of DFT functional with QMC. They found surprisingly that all the vdW-DF functional strongly over bind when water/H2 is inside the carbon nanotube! Detail break-down analysis shows that vdW-DF over-estimate the vdW binding in the 3-4 Angstrom regime. Check out the publication for more details!

Wei and Philipp won prizes at the TYC student day event

Wei and Philipp won prizes at the Thomas Young Centre Postgraduate Student Day. Wei’s presentation “The Quantum Nature of DNA Base Pairs” got the runner-up for best talk and Philipp was awarded the best poster prize for his submission “From Gold to Dust: A Computational Journey”. Congratulations to them!



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 […]


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 […]


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 […]


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 […]


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 […]


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!


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 […]


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 […]


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 […]


INCITE grant awarded for quantum Monte Carlo project!

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 […]


Group gatherings