Posts by Gabriele Cesare Sosso

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

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


The ICE Group wins the Best Use of ARCHER Competition

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 o
f 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!

The ICE Group just had a Pint of Science

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…

The Ice IV paper is featured in ACS Spotlights





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…


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


iceIVIs 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!

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


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!


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

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 Screen Shot 2016-06-22 at 16.10.46board 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!

Crystal Nucleation in Liquids: now published on Chemical Reviews

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…



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