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The ICE group is moving!

4th December 2019

Angelos has accepted a position in Cambridge, and so the ICE group is moving! It’s going to be a reasonably slow multi-year phase transition. You can find more information in the official announcement.

Congratulations, Angelos, and all the best for this exciting new opportunity!

Angelos appears on Clarivate’s ‘Highly Cited Researchers’ list!

28th November 2019

Angelos has appeared on Clarivate’s ‘Highly Cited Researchers’ list for the second year in a row. Inclusion on the list is based on the number of recent publications that ranked in the top 1% by citations in a given field and year. For further details see:


Martin wins PhD prize!

14th October 2019

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!

Fabian wins Best Poster prize at the MMM Hub conference!

5th September 2019

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 a wide range of topics and computational techniques. One of the two poster prizes went to Fabian, who presented “A machine learning based interatomic potential for hexagonal boron nitride”. Well done!

Science and sports in York

26th July 2019

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 people connected to the ICE group are working on and provided a productive platform for scientific exchange.

After the workshop, three ICE group teams participated in the Castle Howard Triathlon. On hilly terrain, they successfully completed their races and managed to get 2nd and 4th place in the Gauntlet (half-Ironman) and 4th place in the Standard distance. Well done! You can find all results here.

The triathlon teams also raised more than £300 for WaterAid. Many thanks to all supporters!

Triple Triathlon at Castle Howard in support of WaterAid

8th July 2019

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 Triathlon teams are supporting a good cause by fundraising for WaterAid again. WaterAid is helping to provide water, toilets and hygiene for everyone, everywhere. Every contribution helps – many thanks to all supporters!

Open postdoc position (University of Manchester & ICE group)

24th June 2019

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 find out more about the project and apply here.

Angelos sets world record at the London Marathon!

29th April 2019

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 to all supporters!

Welcome Julia!

31st March 2019

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!

1st March 2019

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 existence of a QLL in the 1850s, while highlighting topics that still pose open questions, such as the QLL thickness.

You can find the article on the Nature website or read the pdf here.

Angelos is trying to set a new world record!

1st March 2019


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 support his cause see:

The London Marathon will take place on Sunday 28 April.

Good luck!

Patrick wins Best Poster prize at the TYC Student Day!

1st March 2019

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 at last year’s TYC Student Day.


INCITE grant awarded for quantum Monte Carlo project!

13th November 2018

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.

Welcome new ICE group members!

26th October 2018

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!

Martin finished his viva!

25th October 2018

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!

24th September 2018

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 ICE group is Triathlon-ing for WaterAid again!

13th September 2018

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!

Open Postdoc position

3rd September 2018

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!

4th June 2018

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!

31st May 2018

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!

Open Postdoc and PhD positions

24th April 2018

The ICE group is currently looking forward to recruit new members. One Postdoc position and two PhD positions are open for applications. Details can be found here.

2 PhD positions available

24th April 2018

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.

Open Postdoc position in a joint BP – UCL project

19th April 2018

A postdoc position is currently open as part of the Knowledge Transfer Partnership between BP and UCL. The 3 year post will be predominantly based at BP offices in Sunbury-on-Thames and involve collaboration with the ICE group and Alberto Striolo’s group in the Chemical Engineering department. Click here to find out more about the post or to apply.

Martin and Patrick Won Prizes at the TYC Student Day 2018

1st March 2018

The ICE group won prizes at this year’s Thomas Young Centre student day! With his presentation entitled “Role of Structure and Dynamics in Heterogeneous Ice Nucleation: A Tale of Two Brothers?” Martin won the prize for the best talk given amongst 12 shortlisted final-year PhD students in the TYC. For his contribution “A Machine Learning Potential for Graphene” in the exhibition of more than 30 posters Patrick was awarded the prize for the best poster. They were judged by a panel of experts including Andrea Taroni, editor in chief of Nature Physics, Royal Society Fellow Sally Price and TYC representatives Dario Alfè, Michail Stamatakis, Arash Mostofi and Alston Misquitta. Congratulations!

Patrick’s paper has been published in PRB

26th February 2018

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.

Steve’s paper has been accepted by JACS

8th February 2018

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.

Two Open Positions for Postdocs as part of the HeteroIce Project

6th February 2018

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.

Martin’s paper published in Nature Communications

26th December 2017

Martin’s paper together with Gabriele, Fabio, Silvio and Angelos has been published in Nature Communications!

In this paper we investigate pre-critical fluctuations and what they can tell us about the heterogeneous nucleation event. Pre-critical fluctuations are the earliest occurrences of crystalline clusters in a supercooled liquid and thus readily probed in simulations such as molecular dynamics. We find that they can tell us which polymorph will form but they are not trivially indicative (as often assumed) of the nucleation enhancement. This also means that the commonly applied heterogeneous classical nucleation theory makes an error when comparing heterogeneous and homogeneous nucleation events where different polymorphs have formed. As a side, in this work we also find a simple recipe of avoiding stacking-disorder in hetergeneous ice nucleation during the nucleation stage.

Read the paper online or on our publications page.

The ICE Group goes to Hever – 1000 GBP raised for WaterAid !

20th December 2017

Following the victory of Phil, Gabriele and Angelos at the Hever Castle Triathlon Half-Ironman relay, we just managed (right on time, as Christmas is almost upon us!) to raise 1000 GBP for WaterAid… mission accomplished!

Thanks so very much to each and everyone of those who contributed! Providing clean water to each and every person in the world is such an important achievement to strive for – we are so grateful for the opportunity to help with that.

Chances are some of us will have to defend the title next year.. we will keep you posted!

In the meantime, have a look at our JustGiving page: Tis the season to be jolly!

Swim, Bike & Run,

Phil, Gabriele & Angelos

Yasmine wins another prize!

10th November 2017

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!

3rd November 2017

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.

Patrick Has Published a Guest Article for Science and Engineering South

6th October 2017

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.

Martin’s paper accepted in JCP!

29th September 2017

Martin’s paper together with Laurent, Ming, Gabriele, Andrea and Angelos has been published in JCP Communications! In this work we studied wetting of water droplets on a substrate. With the help of metadynamics we have uncovered that for cutoffs that are more than commonplace in the MD community (2-3 sigma) the underlying free energy profile of wetting can exhibit metastable wetting states. Those states are not only unphysical but they can also be very hard to detect and could therefore corrupt computational results and interpretations. Our results show that a cutoff should not be treated as a fitting parameter in the development of force fields since the underlying physics can be inherently different and thus one needs to use long-range versions or very large cutoffs if one wants to be absolutely sure. Read the paper online or on our publications page.

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

25th September 2017

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:

Philipp’s and Martin’s paper published in PRB!

22nd September 2017

Philipp’s and Martin’s paper was published in Physical Review B! In this article they computed the ice nucleation ability of numerous model hydroxylated substrates with diverse OH group arrangements. For the substrates considered, they find that neither the symmetry of the OH patterns nor the similarity between a substrate and ice correlate well with the IN ability. Instead, they find that the OH density and the substrate-water interaction strength are useful descriptors of a material’s IN ability. This insight allows the rationalization of ice nucleation ability across a wide range of materials, and can aid the search and design of novel potent ice nucleators in the future. Check out the article online or on our publications page.

The ICE group is Triathlon-ing for WaterAid!

12th September 2017

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!

8th September 2017

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!

17th August 2017

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.

The ICE Group wins the Best Use of ARCHER Competition

9th July 2017

Gabriele, Martin and Philpp have been awarded one of the ten prizes the ARCHER team has allocated for “The Best Use” of ARCHER, the outstanding UK National Supercomputing Service. The award consists of 3000 £, which will be used to support travel to the US for building collaborations – thus helping to develop the next generation of outstanding researchers utilising HPC. The award, which recognises the impact of our work about the heterogeneous nucleation of ice, will be officially presented to competition winners at the next ARCHER Champions Workshop in September 2017 in the south of England – stay tuned!

Philipp completed his viva!

20th June 2017

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

2nd June 2017

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!

The ICE Group just had a Pint of Science

22nd May 2017

The ICE Group joined forces with the ZOOX Collective ( to take part into a public exhibit sponsored by A Pint of Science (, a non-profit organisation that brings some of the most brilliant scientists to your local pub to discuss their latest research and findings with you!


In tune with one of the most prominent research interests of the Group, we have put forward some ideas and some numbers (brilliantly translated into proper art by ZOOX!) about the formation of ice…

A collaboration paper on encapsulated phosphorus accepted at Angewandte Chemie.

27th April 2017

A new promising high-energy nanomaterial, based on encapsulated phosphorus, has been realised experimentally by Christoph Salzmann’s group and other collaborators at UCL and Imperial. They have cleverly filled phosphorus into single walled carbon nanotubes and characterised the structures and phase transitions. Built on our previous strategy of DFT simulations with empirical confinements and random structure search, we are able to rationalise the structures and energies of various confined phosphorus structures. This collaborative work has just been accepted at Angewandte Chemie.

The Ice IV paper is featured in ACS Spotlights

12th April 2017

Our recent paper about Ice IV  has been featured in Spotlights, a new initiative of The Journal of Phyicsal Chemistry Letters – which is Open Access! Here is the link…

Article selected as a 2016 JCP Editors’ Choice

24th March 2017

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.

A collaborative work about high-pressure ice(s) has been accepted by JPCL

22nd March 2017


Is High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway? In this paper, just accepted by The Journal of Physical Chemistry Letters, we try to answer that question by investigating a colection of high-pressure phase transitions – of ice, and ammonium fluoride as well, digging deep into the importance of the hydrogen bond network. The paper builds upon the excellent experiments of Jacob J. Shephard and Christoph G. Salzmann, topping up things with first principle simulations performed by Sanliang Ling and Ben Slater – a truly collaborative, UCL-branded work!

Yasmine’s paper published in JCP

2nd March 2017

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!

Gerit receives Young Investigator Award

28th February 2017

Gerit receives the Young Investigator Award of the Sanibel Symposium, where he gave a plenary talk on Density Functional Theory including van der Waals forces. The international conference is organized yearly by the University of Florida’s Quantum Theory Project and is well known as the “Theory Meeting for Theoreticians”.
Congratulations to him!

Wei and Philipp won prizes at the TYC student day event

28th February 2017

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!

Patrick was awarded the Salter’s Graduate Prize for Chemistry

18th January 2017

Congratulations to Patrick who was recently awarded the Salter’s Graduate prize for Chemistry.

More info:

Ji got a Humboldt Fellowship

11th January 2017

Ji has been awarded the Humboldt Fellowship to support his future research with Prof. A. Alavi’s group at Max Planck Institute Stuttgart. Congratulations to him.

Paper published in Science: Active sites in heterogeneous ice nucleation—the example of K-rich feldspars

9th January 2017

The collaborative work of the experimental group from KIT (Germany) led by Alexei Kiselev with Philipp and Angelos has been published in Science.

In the paper, we explore how one of the most efficient ice nucleators in the atmosphere, feldspar, freezes water. Interestingly, ice crystals orient and align themselves in a very intriguing way when they form on this particular mineral. Using state-of-the-art SEM microscopy techniques, Alexei was able to take beautiful pictures under well-controlled conditions that show how macroscopic ice crystals grow on feldspar. Philipp was able to show – using his structure search approach in combination with classical force fields to – that the most likely explanation for this fascinating behaviour is the nucleation of the primary prism face of ice onto the high-energy (100) surface. Whilst this surface is only exposed in edges and cracks, it nevertheless seems to completely dominate ice nucleation on feldspar. For more details and some breath-taking images please have a look at the paper.

Angelos won the 2016 NML Researcher Award

21st December 2016

Angelos have been awarded an NML Research Award. This is a prize from the journal Nano-Micro letters to recognize research excellence in the field of nano and micro science. Congratulations to him!

Ice Formation on Kaolinite: A Molecular Dynamics Investigation now Published in The Journal of Chemical Physics

8th December 2016

In the attempt of pinpointing the practical challenges involved with atomistic simulations of heterogeneous ice nucleation, we have investigated ice formation on kaolinite, digging deep into issues such as the impact of surface relaxation and of the force field on the kinetics of nucleation. Our investigation has just been recently published in The Journal of Physical Chemistry, have a look!



QMC on 2D ice paper published at Phys. Rev. B

7th December 2016

In this work, Ji, Andrea and Gerit have worked together in re-evaluating the stability of so-called two-dimensional (2D) ice, one of the most interesting and controversial topics about ice in recent years. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments has been questioned and the stability of square ice has become a matter of debate. In this paper we have carried out diffusion Monte Carlo (DMC), DFT and force field calculations. We find that at relatively high pressure, square ice is indeed the lowest enthalpy phase examined, supporting the initial experimental claim. Moreover, at lower pressures, a “pentagonal ice” phase (not yet observed experimentally) has the lowest enthalpy, and at ambient pressure, the “pentagonal ice” phase is degenerate with a “hexagonal ice” phase. We have also evaluated the accuracy of various density functional theory exchange-correlation functionals and force field models, and in doing so we extend the understanding of how such methodologies perform to challenging 2D structures presenting dangling hydrogen bonds.

Yasmine completed her viva!

30th November 2016

Yasmine have just passed her PhD viva today! Congratulations to her, or Dr. Al-Hamdani II! Yasmine has been with the ICE group for 5 years now (she did her master degree in the group as well), and she will be moving to Luxembourg early next year to do a post-doc. Her work focus on understanding dispersion interactions in system such as water and graphene using an high accuracy theory (diffusion monte carlo) and benchmarking DFT functionals.

After the viva, she looked so happy, we are all proud of her!

This is the viva hat we made for her.

Toward Accurate Adsorption Energetics on Clay Surfaces: new paper published on J. Phys. Chem. C

10th November 2016

In this work, involving several actual and previous members of the ICE group and our QMC collaborators Dario and Sandro, we provide QMC based reference values for the adsorption energy of water and methanol molecules on kaolinite surfaces. Several DFT functionals are then benchmarked.

The paper has just been made open access, enjoy the reading!

Angelos been elected Fellow of the APS

30th October 2016

Angelos been elected Fellow of the American Physics Society for his ”fundamental contributions to computational simulations of solids and surfaces, particularly adsorption problems, most notably water-solid interfaces.” This is a prestigious award that only 1.5% of APS members have been awarded. Congratulations to Angelos!

News and Views article published in Nature

9th September 2016

We have a new News and Views article published in Nature! Angelos has written a news report titled “Slippery when narrow” on a recent experiment that unambiguously measured that water flows frictionless through carbon nanotubes. This confirms the promising application of such materials. Our group also has several computational studies on this system. See the “Publications” page for more details.

Yasmine won the “Best Final Year PhD Talk” prize from the EngD program

8th July 2016

Yasmine participated in the final year EngD student talks event, and her presentation “Interaction of water with carbon and boron nitride based 2D materials” won a prize for the 2016 Best Final Year PhD Talk! Congratulations to her!

Boosting the accuracy and speed of quantum Monte Carlo: Andrea’s paper published in PRB

30th June 2016

Andrea and Dario’s paper on the methodological improvement of the diffusion quantum Monte Carlo algorithm is finally published in Phys. Rev. B. In this work, involving also Sandro Sorella and Michael J. Gillan, we make the method up to one hundred times faster, by modifying only one line of the CASINO code. We also solve an outstanding issue of diffusion Monte Carlo, related to size-consistency, that was hampering its accuracy in many practical calculations.
It is now possible to study a whole variety of systems, including calculating interaction energies between molecules or between molecules and surfaces, or investigate the relative stability of different crystal polymorphs, with unprecedented accuracy and at a much lower computational cost.
The new method extends the range of the size of the systems that it is now possible to simulate, opening new avenues to the study of previously unaccessible problems in Nanotechnology and Material Sciences.

The Kinetics of Heterogeneous Ice Nucleation on Kaolinite: now published on The Journal of Physical Chemistry Letters

22nd June 2016

And by kinetics, we actually mean the nucleation rate, which is not such an easy quantity to compute when dealing with heterogeneous ice nucleation.

This is why we have taken on board some of the best people in the enhanced sampling community (Davide Donadio, Tianshu Li and Gareth Tribello), with the aim of computing the nucleation rate and of unraveling the microscopic mechanism of ice formation on kaolinite, a prototypical ice nucleating agent of great relevance in e.g. atmospheric science.

An in-depth analysis of the nucleation trajectories on top of the several millions of CPU hours needed to converge our forward flux sampling simulations eventually led to this Letter, which has just been made open access – enjoy the reading!

Gerit Brandenburg joins the ICE group

21st June 2016

Gerit Brandenburg recently joined the ICE group on a Feodor-Lynen research fellowship of the Alexander von Humboldt foundation. He will work in close collaboration with Prof. Sally (L) Price bringing together the expertises in state-space sampling and hierarchical electronic structure modeling for the project “Towards a New Paradigm in Molecular Crystal Polymorph Prediction”.

Water at Interfaces: Another review published in Chem. Rev.

9th June 2016

This is the third article published in Chemical Reviews in 2016 by members of the ICE group.

In this work, the current understanding of water at a wide range of different interfaces is summarised. Both, experimental and theoretical advances are discussed, but also gaps in our understanding are highlighted.

Check out the publication page for more information…

Ice group research featured in Chemical and Engineering News

6th June 2016

Ice group research is featured in a new article titled “Does cloud seeding really work?” in Chemical and Engineering News:

The article discussed research developments in the recent year that promotes our understanding on cloud seeding.

Crystal Nucleation in Liquids: now published on Chemical Reviews

1st June 2016

It’s finally here: “Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulation” required more than a year of extraordinary teamwork, culminating in a rather massive paper now published on Chemical Reviews.

This work takes stock of the numerous molecular dynamics
simulations that, in the past few decades, have unraveled crucial aspects of crystal
nucleation in liquids. We discuss simulations of such
processes as ice nucleation,  the formation of hydrates and the crystallization of molecules in solutions – and much more.

What better way to get to know the marvels of ordering atoms and molecules in thermodynamically convenient bricks? Have a look at the publications page…

Angelos wins the RSC’s Corday Morgan Prize

24th May 2016

Research in the ICE group has been recognised by the Royal Society of Chemistry with Angelos being awarded this year’s Corday Morgan Prize. This is the RSC’s top prize for researchers under the age of 40; at 39 and a half Angelos just scraped in! For more information see:

Angelos and Laurant’s review published in Annual Reviews

18th April 2016

Angelos and Laurant’s review on carbon-water interface has been published in Annual Reviews: Chemical and Biomolecular Engineering. Congratulations to them! Check out the publications page for details.

2 articles been selected as an Editor’s pick in JCP

4th April 2016

Our perspective article on “how good is DFT for water?” has been selected as an Editor’s pick and made to the cover page of JCP!

Also, our collaboration work with Charles on the hydrogen bonding network of 2-butanol has been selected as an Editor’s pick. Congratulations to them!

Angelos’ paper published in JPCL

4th April 2016

Angleos together with Laurant, Gabriele and Samy have published a paper in J. Phys. Chem. Lett. Congratulations to them! Check out the publications page for details.

Nature materials news highlights materials modelling and TYC

23rd March 2016

Nature Materials have published an extensive profile on materials modelling and the Thomas Young Centre (TYC) following the recent TYC 10th anniversary symposium: Frontiers of Materials Modelling.

The profile features the following:
An editorial on materials modelling, highlighting that materials modelling is key to speed up research and industry,  and investments at both governmental and grass-roots level are made to help overcome the challenges in the field.
An interview with Professor Angelos Michaelides, co-director of the TYC at UCL, revealing the important role of TYC and it’s collaborations with industry.
A report on the recent symposium and perspective of the field, written by Professor Nicola Marzari from EPFL.

The three articles mentioned above can be found via the links below:

Boosting materials modelling

Interview with Prof. Angelos Michaelides: Materials modelling in London

Meeting report and perspective: Materials modelling: The frontiers and the challenges

Philipp and Steve’s paper published in JPCC

22nd March 2016

Philipp and Steve’s paper on heterogeneous ice nucleation on feldspar minerals has been published in J. Phys. Chem. C. Congratulations to them! Feldspar minerals, also known as a type of common rock one can find on everywhere (ie in dusts), play an important role in subjects ranging from geology to climate science (ie formation of clouds and rain). This work attempts to gain an atomistic understanding of how ice form on these rocks/dusts. They found that even though, the surface of these rocks do not have similar patterns as ice, but ice like structure do appear in the second overlayer of water on this surface. Check out the publications page for more details!

Review on nuclear quantum effects accepted in Chem. Rev.

14th March 2016

A review on nuclear quantum effects in water has been accepted on Chemical Reviews! This is one of the first and most comprehensive reviews on the “mysterious” nuclear quantum effects, which arose from the quantum mechanical nature of nuclei. The write up of the review is coordinated by T. Markland; and Angelos and Wei participated in the writing. Congratulations to them!

The review covered a wide range of experimental and theoretical work, from experimental measurements on  isotope effects in water to the key theory (the competing quantum effects) in explaining the quantum nature of water to novel simulation techniques that brought down the formidable computational cost of simulation quantum effects. All of this will be available to readers soon….

How good is DFT for water? An in-depth review accepted in JCP

8th March 2016

A perspective article, written together by Mike Gillan, Dario Alfe and Angelos, has been accepted in the Journal of Chemical Physics. Density functional theory (DFT), is the current working-horse in atomic simulation of materials. This review covers a broad range of previous studies, to show both the strength and weaknesses of describing the properties of water using DFT. The importance of weak dispersion forces in water is highlighted in the review.

The article is in press, but an archive version is NOW available on our publications page, check out for more details!

Philipp’s collaboration work published in ACS Nano

26th January 2016

Philipp’s collaboration work with Charles Sykes’ experimental surface chemistry group at Tufts University has been published in ACS Nano! This study builds upon previous collaborative work in which the radioactive films have been introduced to the community (see Nature Materials 14, 904 (2015)). The radioactive films have promising application in future cancer therapies. Check the publications page and the research highlights page for more details.

Ji’s collaboration work published in PRL

26th January 2016

Ji’s collaboration work with Chris Pickard’s group has been published in Phys. Rev. Lett! Using super computers, we’ve searched for different 2D structures that ice can form when confined between graphene sheets. Some of the structures we found matched recent experiments. Check out our publications page and research highlights page for more details.

Angelos’ collaboration work published in J. Phys. Chem. Lett.

22nd January 2016

Angelos’ collaboration work with Charles’ experimental surface chemistry group at Tufts University and Michail at UCL is published in J. Phys. Chem. Lett! Congratulations to them! This work demonstrated single Palladium doped on gold surface can dissociate hydrogen molecule and produce weakly adsorpted hydrogen atoms, which is important to designing hydrogenation catalysis. See the publications page for details.

Yasmine and Martin won prizes at the TYC Student Day

13th January 2016

Yasmine and Martin won prizes at the Thomas Young Centre Postgraduate Student Day 2015. Yasmine’s presentation “Understanding the interactions of water on carbon and boron nitride based 2D materials” got the runner-up for best talk and Martin was awarded the best poster prize for his submission “Ice, Ice, Maybe: A Brute-Force Study of Heterogeneous Ice Nucleation”.

Ming and Gabriele’s paper published in Nature Materials

20th October 2015

Ming and Gabriele’s work modelling water droplet diffusion on graphene has been published in Nature Materials! (After a long referee process of 2 years) Congratulations to them! In this work, they found that water droplets can “surf” on graphene ripples, leading to a fast diffusion. Check out the publications page for more details.

Update: This article has been selected as research highlight in Nature!

Martin, Gabriele and Steve’s paper published in JACS

15th October 2015

Martin, Gabriele and Steve’s paper on modelling heterogeneous ice nucleation has been published in J. Am. Chem. Soc.! Congratulations to them! Check the publications page for details.

Mariana and Wei’s paper published in JPCL

13th October 2015

Our collaboration work with Mariana is published in J. Phys. Chem. Lett.! Congratulations to the authors! In this work, we investigated the impact of three kind of weak interaction (van der Waals, H-bond cooperativity and nuclear quantum effects) on the stability of a complicated layered peptide. Especially the impact of nuclear quantum effects (NQEs) was studied with ab initio path-integral molecular dynamics, which fully account for anhamonic effects. We found that van der Waals interactions contributed the most to stabilize the molecule. NQEs are not small, however, due to the competition between NQEs in H-bond stretching modes that stabilize the molecule and NQEs in collective motion modes that destabilize the molecule, the net impact of NQEs in the smallest of the three. Check the publications page for more details.

Preface on advanced electronic structure published in JCP

18th September 2015

Angelos together with Todd J. Martinez, Ali Alavi, Georg Kresse and Frederick R. Manby, published a preface article for the special topic section on advanced electronic structure methods for solids and surfaces in J. Chem. Phys. This article highlights the recent advance on high accuracy modelling of solids and surfaces. Congratulations to them!

Chiara’s paper published in Surface Science Reports

2nd September 2015

Chiara’s review paper on copper surface oxidation has been published on Surface Science Reports! Congratulations to her! Check the publications page for details.

Philipp’s paper published in Nature Materials

16th June 2015

Philipp’s collaboration work with Charlie Sykes has been published in Nature Materials! Congratulations! In this work, a new radioactive film that enables enhanced biologically active low-energy electron emission has been synthesized. Scanning tunnelling microscopy, supported by electronic structure simulations explained the strong stablilty of the film as it underwent radioactive decay. This new radioactive film may be used in cancer therapies using nanoparticles in the future! Check the publications page for details.

Yasmine won a poster prize at a CECAM workshop

19th May 2015

Yasmine won a poster prize at the CECAM workshop for “Stochastic Wavefunction Methods in Quantum Chemistry, Electronic Structure Theory and Condensed Matter Physics”. Congratulations to her!

Steve’s papers published in JCP

12th May 2015

Two articles on molecular simulation of heterogeneous ice nucleation have been published in J. Chem. Phys. Congratulations to Steve! The papers provide molecular level insight on designing surfaces that enhance or inhibits ice nucleation. Check the publications page for details.

Yasmine and Ming’s paper published in JCP

12th May 2015

Yasmine and Ming’s paper, studying water adsorption on hexagonal boron nitride has been published in J. Chem. Phys. Congratulations to them! In this work, benchmarks of the system have been done using Diffusion Monte Carlo. A variety of DFT functionals have been compared with the benchmarks, it has been found surprisingly, none of the functionals give accurate description of the system. Check the publications page for details.

Chiara’s paper published in Faraday Discuss

24th April 2015

Chiara’s paper, studying the role of an organic molecule on inhibiting copper corrosion, has been published on Faraday Disucss! Congratulations to her! Check the publications page for details.

3 new post docs and 1 new PhD have joined us this semister

16th December 2014

Outstanding new people have joined us!

Ji Chen: He finished his PhD in Enge Wang‘s group at ICQMPeking University. He is an expert in molecular simulation and have lots of experience in DFT, MD and PIMD simulations.

Gabriele Sosso: He did his PhD in Università di Milano-Bicocca with M Bernasconi. Then he did a post doc in Michele Parrinello’s group at ETH. He specializes in phase transition and metadynamics simulation, and he have profound experience with developing force fields with machine learning.

Andrea Zen: He did his PhD with Cristian Micheletti at SISSA, working on biopyhsics. Then he did a post doc with Leonardo Guidoni. He is an expert in Quantum Monte Carlo.

Martin Fitzner: New PhD student. He did his master degree in Germany on toplogical insolators using DFTB methods.

They will all be working on the big ERC project on ice nucleation.

Steve completed his PhD and he will be going to Berkeley

16th December 2014

Stephen Cox has successfully completed his PhD research in the ICE group, congratulations to him! He is now still in the ICE group but next year he’ll be going to Berkeley to do a post doc. We wish him good luck!

Gabriele and Laurent’s paper published in Nano Letters

8th December 2014

Gabriele and Laurent’s paper, studying the friction of water on graphene and hexagonal boron nitride (hBN) using ab initio molecular dynamics, has been published in Nano letters. In this work, we discovered that although these two surfaces have very similar hexagonal structures, the friction of hBN sheet is much larger than graphene because the electronic structure is different on these two surfaces. Check the publications page for details.

PS. This work has been selected as a highlight by an editor in Nature Nanotechnology:

Gabriella completed her PhD and she’s going to Cambridge

5th December 2014 

Gabriella has successfully finished her PhD viva today. Congratulations to her for completing her PhD research in the ICE group! She is going to Cambridge to do a post-doc in the Nanomaterial and Spectroscopy Group (NMS). We wish her to have a good time there!

Gabriele completed his PhD and he’s moving to EPFL in Switzerland

4th December 2014

Gabriele Tocci has successfully completed his PhD research in the ICE group, congratulations to him! He will be moving to Lausanne, Switzerland in December to do a post-doc at EPFL in the Laboratory of Computer Science and Modelling (COSMO). We wish him good luck!

Yasmine’s paper published in JCP

23rd October 2014

Yasmine’s paper, studying water absorption on BN doped benzene has been published in J. Chem. Phys. Congratulations to her first paper! In this work, we studied the role of exact exchange on these weak interacting systems, which is often neglected. We found that without exact exchange, the popular GGA functionals, even with van der waals correction, predict the wrong orientation of water, compared with benchmark calculations. Check the publications page for details.

Erlend’s paper publicated on ACS Nano

23rd October 2014

Erlend’s paper, nuclear quantum effects on hydrogen absorption on graphene has been published on ACS Nano. In this work, we discovered that both van der Waals and quantum nuclear effects work together in a cooperative manner to dramatically reduce the barriers for hydrogen atoms to adsorb, suggesting that the low temperature hydrogenation of graphene is easier than previously thought. Check the publications page for details.

Javier’s collaboration work has been published on JCP

2nd July 2014 

Javier’s collaboration work with Charlie Sykes has been published on JCP and it has made onto the cover page of this issue! Congratulations! This is an experimental and theoretical paper studying the absorption of methanol to metal surfaces. Check the publications page for details.

Erlend’s collaboration work has been published in ACS Nano

11th June 2014 

Erlend’s collaboration work with Charlie Sykes on dissociation of molecular hydrogen has been published in ACS Nano. Congratulations! Check the publications page for details.

Steve’s paper published on JCP

11th June 2014 

Steve’s paper on benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their description of sI Methane Hydrate against Diffusion Monte Carlo has been published on the journal of physical chemistry letters. This is a colaboration work. Check the publications page for details.

Javier’s paper published on JCP

11th March 2014 

Javier’s paper on the role of Van der Waals forces on the on the absorbsion of benzene on metal surface has been published on the journal of physical chemistry letters. This is a colaboration work. Check the publications page for details.

Gabriele’s paper published on JPCL

10th March 2014 

Gabriele’s paper on the role of liquid fluctuations on the proton transfer dynamics at the water-ZnO interface has been published on the journal of physical chemistry letters. Click here for more information.

Open PhDs and Postdocs positions for the HeteroIce project

23rd January 2014 

The group is now recruiting some post-docs and PhD students to work on a new ERC project aimed at understanding heterogeneous ice nucleation called HeteroIce. Click on Vacancies for more information on the open positions.

Thor’s paper published on JCP

23rd January 2014 

Thor’s and Angelos’ paper entitled “Ab initio simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effects” has now been published on JCP. For more info see here

The ICE group gets its second ERC grant

17th January 2014 

Our group has been awarded its prestigious ERC grant for the second time! Congratulations to Angelos and to all of us who contributed. Since the first ERC grants have been established, UCL has been awarded over 100 of them. For more information see here.

Jiri’s paper on NaCl dissolution published

13th January 2014 

In the latest issue of JCP 2013 a paper on the role water and ions of NaCl dissolution has appeared. For more information see here.

Biswajit’s JCP and Steve’s Faraday Discussions on ice…

22nd October 2013 

Two articles about ice have now been published on the Journal of Chemical Physics and on the Faraday Discussions.
While both involve a wide network of scientists based in research institutes or prestigious universities, and are about ice, one [ Biswajit Santra et al., J. Chem. Phys. 139, 154702 (2013)] focuses on the performance of van der Waals methods within density functional theory on the description of several ice phases, the other one discusses the heterogeneous ice formation on a model kaolinite surface [Stephen Cox et al. Faraday Discuss., 2013].

Paper on nuclear quantum effects on metallic liquid hydrogen

3rd July 2013 

A paper on the quantum nuclear effects in liquid metallic hydrogen, the result of an intensive collaboration involving scientists in the UK and in China, has now been published on Nature Communications. For more details click here

Paper on nuclear quantum effects on H diffusion on Ruthenium

9th May 2013 

In collaboration with Allison’s group in Cambridge Angelos and Thor have recently published a paper on the quantum effects of H on Ru(0001) in J. Chem. Phys. Lett. For more information see the link here

Paper on quantum nuclear effects on water chains inside carbon nanotubes

8th April 2013 

A paper on the comparison between nuclear quantum effects on proton transport in liquid water and inside carbon nanotubes has been published on PCCP by the ICE group in collaboration with Enge Wang’s group at Peking University. For more information visit the link here

Angelos’ podcast on the surface of ICE

8th February 2013 

If you want to know what is known and not known about ice and ice nucleation listen to the podcast of Angelos on Nature on the following link:

published classical and quantum ordering of proton in solid H2

31st January 2013 

Xin-Zheng Li with a collaboration of scientists in UCL, York and Cambridge have published an article on the “Classical and quantum ordering of solid hydrogen under megabar pressures” in the latest issue of the Journal of Physics: Condensed Matter. For more information see here

Paper on the assembly of methanol on copper published on PCCP`

26th October 2012 

A study on the hydrogen-bonded assembly of methanol on Cu, carried out in collaboration with Javi and Charles Sykes, has been published on the latest issue of Phys. Chem. Chem. Phys. For further information visit the link here.

Jiri’s perspective most downloaded JCP article in September

8th October 2012 

Jiri’s review on how to treat van der Waals interactions within DFT was the top read article in JCP. Congratulations Jiri and Angelos! Here there is a link with the list of top 20 most read articles.

Gabriella’s graphite and BN paper published

4th October 2012 

Gabriella’s paper on soft layered materials described with van der Waals density functional theory has been published in J. Phys. Condens. Matter. For more details have a look at the paper here

Welcome to new group members!

2nd October 2012 

A warm welcome to Yasmine and Nanaxhi who have just started their PhD in our group and also to Tamzin and Philippe who will do their master project with us. Also, we have to say goodbye to Loic who has instead left to do his PhD in the university of Zurich. Good luck everyone with their new master/PhD projects. Have a look to the following link to see the current stage of the group:

Published review on van der Waals interactions within DFT

2nd October 2012 

Jiri’s review on van der Waals interactions within DFT has has appeared in the cover of JCP:

Erlend passed his viva!

2nd October 2012 1 Comment

Erlend defended his PhD thesis on the influence of quantum tunnelling for the reaction of molecules on surfaces, and he passed his viva with full grades. Congratulations Dr. Davidson!

Angelos receives a Royal Society Wolfson Research Merit Award

19th July 2012 

Angelos Michaelides has been awarded a prestigious Royal Society Wolfson Research Merit Award for research in to how water behaves at the surfaces of materials. Find more information here.

Javier’s paper accepted by Nature Material

19th July 2012 

Javier’s paper entitled “A molecular perspective of water at metal interfaces” has been accepted for publication in Nature Materials, and is now available online.

Javier’s paper published on PCCP

19th July 2012 

The article “Hydrogen-bonded assembly of methanol on Cu(111)” has been accepted now by Phys. Chem. Chem. Phys.!

Gabriella’s paper accepted

19th July 2012 

Gabriella’s paper “Improved description of soft layered materials with van der Waals density functional theory” has been accepted on Journal of Physics: Condensed Matter..

Open PhD position!

13th June 2012 

The project will involve the development and application of state-of-the-art computer simulation approaches for the calculation of accurate adsorption energies of molecules on graphene. Applications are invited for a 4-year PhD studentship. Closing date for applications: Friday 29th June 2012.

More “open PhD positions” here.

Another prize goes to the group!

12th June 2012 

Jiri has won a share of second prize in the Union of Czech Mathematicians and Physicists Milan Odehnal’s Prize. The prize is given to young physicists based on the quality of their publications and Jiri received the prize on the basis of his papers called “Van der Waals density functionals applied to solids” (pdf available here). Well done Jiri!!!

Jiri is also famous for starring as George in a 1970s series of educational science lectures. (link)

Gabriele wins the poster prize at the RSC

10th May 2012 

Gabriele has been awarded the poster prize at the 32nd Annual Graduate Student Meeting of the Royal Society of Chemistry, Theoretical Chemistry Group. Well done!!

Steve’s paper accepted in PCCP

24th April 2012 

Steve’s paper “Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch” has been accepted on the journal Physical Chemistry Chemical Physics.

Limin’s paper published on PRB

12th April 2012 

Our Reply “to Comment on “Structure and Dynamics of liquid water on TiO2(110)” ” has been published on Physical Review B. For more info on the debate about water adsorption on TiO2(110) click here

Welcome new member Loic!

1st March 2012 

The ICE group has a new member! Loic Roch from Switzerland will be working on clathrates with us for 6 months.

Xin-Zheng wins the departmental paper prize

2nd February 2012 

Congratulations to Xin-Zheng who has won the prize for the best paper in the Chemistry department at UCL for the article “Quantum nature of the hydrogen bond” published in PNAS last year. Read more about it here:

Erlend wins another prize!

14th December 2011 

Congratulations to Erlend for giving the best talk at the TYC student day. He has been awarded a kindle for that, which we are sure it will be useful for reading papers everywhere he goes.

For more information, see: Thomas Young Centre.

Javi’s paper accepted by PRL

14th November 2011 

The article about Hydrogen-bonding and Associated Chirality in Methanol Hexamers of which Javi is co-author has been accepted now by Physical Review Letters. Congratulations to all authors!

Biswajit’s paper accepted by PRL

7th September 2011 

Biswajit Santra’s paper entitled “Hydrogen bonds and van der Waals forces in ice at ambient and high pressures” has been accepted for publication in the Physical Review Letters.

A warm welcome to Thor (god of Thunder)

18th August 2011 

From the bright lands of Asgard, let us greet Thor, the new post doc, who will shine light on questions relating to hydrogen diffusion and quantum nuclear effects.

Li-Min Liu’s paper on salt dissolution is the cover of Phys. Chem. Chem. Phys

20th July 2011 

Li-Min Liu’s paper “Initial stages of salt dissolution determined with ab intio molecular dynamics” has been accepted as the cover of Phys. Chem. Chem. Phys.

You can view the paper here:

A video of the molecular dynamics simulation is here:

Erlend wins runner-up book prize for his talk at RSC Theoretical Chemistry Group

4th July 2011 

Erlend Davidson won “runner up” in the Royal Society of Chemistry Theoretical Chemistry Group 2011 conference in Nottingham for his talk titled “Quantum nuclear effects on the water dimer at Cu(110)”.

Jie Ma’s water on graphene paper published

4th July 2011 

Jie Ma’s water on graphene paper has been accepted for publication by Phys. Rev. B :

Erlend wins poster prize at Thomas Young Centre conference

24th June 2011 

Erlend Davidson wins the poster prize at the Thomas Young Centre workshop “TYC Thermodynamics and Kinetics of Surfaces
and Interfaces from Simulations”.

Photos from the workshop are online at the TYC website:

A big welcome to Dr. Ming Ma (aka Ming the Merciless)

9th June 2011 

A new post doc has joined the ICE group, Dr. Ming Ma from China. We are sure we will enjoy working with Ming, let’s just hope Flash Gordon will not visit the office so often.

Xiao Liang’s paper published on PCCP

9th June 2011 

Xiao Liang’s article on the investigation of water adsorption and dissociation on various types of solid surfaces (i.e. alkaline earth oxides, alkaline earth sulfides, alkali fluorides, and alkali chlorides) has been published online on the journal Physical Chemistry Chemical Physics. Well done Xiao Liang, and also to the other group members who have contributed to it.

Li-Min’s salt dissolution paper published online by PCCP

2nd June 2011 

Li-Min’s new paper entitled “Initial stages of salt crystal dissolution determined with ab initio molecular dynamics” has appeared as online publication on the Phys. Chem. Chem. Phys. website (

Jie’s paper published in Journal of Chemical Physics

12th May 2011 

Jie’s new paper entitled “Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations” has been published by J. Chem. Phys.

Accepted Jiri`s article on PRB

19th April 2011 

The paper, in which the effects of van der Waals interactions on solids are accounted for by the opt-Becke88 density functional, has been accepted in the journal “Physical Review B”. Well done Jiri!

Jiri passes his PhD viva!

22nd February 2011 

Congratulations go to Jiri from the rest of the group for successfully passing his PhD oral exam!

Ice group in Eastbourne workshop – MS ICE XI

12th January 2011 

The Ice group were in Eastbourne for a three day workshop with invited speakers Felix Fernandez-alonso and Marie-Laure Bocquet. Photographs from the exhibition are online.

Work features on cover of PCCP

4th January 2011 

Work by group members Changjun Zhang and Angelos Michaelides (in collaboration with Stephen Jenkins from the University of Cambridge) has featured on the cover of Phys. Chem. Chem. Phys.

Theory of gold on ceria

New paper

4th January 2011 

Work from a collaboration between group members Javier Carrasco and Angelos Michaelides and researchers at the University of Liverpool (Matthew Forster, Rasmita Raval, and Andrew Hodgson) has just been accepted for publication in Physical Review Letters.

The c(2 x 2) water-hydroxyl overlayer on Cu(110): a wetting layer stabilized by Bjerrum defects.

Ice go Elven

16th December 2010 

The Ice group go Elven for Christmas! Seriously, go watch our groovy new moves in our Christmas elf video:

Jiri wins prize for paper

14th December 2010 

Group member Jiri Klimes has won the UCL Chemistry Department prize for the best theoretical paper by a PhD student in the department this year.

Congratulations to Jiri from all of the group!

The prize-winning paper can be found here

Open postdoctoral fellowship

5th October 2010 1 Comment

A postdoctoral fellowship in modelling of confined fluids for desalination processes and devices is now open.

Details and online application available here.

New group members

5th October 2010 

The group welcomes two new members, Gabriele Tocci and Gabriella Graziano, who will be studying for PhDs. We’re sure to have fun with their names in the coming months!

Steve joins the group

5th September 2010 

This week the group welcomed Steve Cox, who started as a PhD student.

We all look forward to working with Steve, and wish him the best of luck for his PhD research!

Biswajit passes his PhD viva

5th September 2010 

This week Biswajit successfully passed the oral exam for his PhD.

Congratulations from the rest of the group on a fine achievement!

Update: Here are some pictures:

The Awakening of Water Girl cartoon

25th August 2010 

Check out our entertaining (and educational!) cartoon following how “Snowie” the Snowman melts from the point of water molecule “Water Girl” and her many friends.

The Awakening of Water Girl

Angelos wins RSC Marlow Award

2nd June 2010

ICE Group leader Prof. Angelos Michaelides wins the Royal Society of Chemistry (RSC) Marlow Award. More information at

iPhone application “Waterfall” now available

2nd June 2010

Our iPhone/iPod application “Waterfall” is now available. Get it from the iTunes App Store, or at

Practice now to build up your skills for the Royal Society Exhibition, where you will be able to compete against the world’s best players for exciting prizes!

ICE gets access to the world’s #1 supercomputer

2nd April 2010

The ICE group is part of a team of researchers who have gained access to the world’s #1 supercomputer. Read more.

On the cover of Physics Today

10th March 2010

Work from the ICE group done in collaboration with Miquel Salmeron, Peter Feibelman, and co-workers features on the cover of Physics Today.

Congratulations Dr. Hu

10th February 2010

Xiaolang's PhD hat

Congratulations to Dr. Xiao Liang Hu who successfully defended in his PhD on Feb. at UCL.

Ice group research media attention

1st March 2009

Ice Group research appears in the press: New ScientistChemistry WorldFox News.