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!



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 […]


Welcome new ICE group members!

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 […]


Martin finished his viva!

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.


The ICE group survived Hever!

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!) […]


Single-atom alloy Perspective made it onto the JPCL cover!

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 […]


The ICE group is Triathlon-ing for WaterAid again!

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 […]

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Open Postdoc position

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.


Welcome Sam and Piero!

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 wins prize for his Final Year MSci presentation!

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!


2 PhD positions available

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.


Group gatherings