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…



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