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Prof Angelos Michaelides

Michael Davies

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Contact

Email: michael.davies.14@ucl.ac.uk

Office: Room 357, Kathleen Lonsdale Building, UCL

Tel: +44 (0) 7707805571


Current Research

My research focuses on heterogenous ice nucleation. The formation of ice is a ubiquitous phenomenon whose influences range from global to nanoscales, and play a crucial role in science and industry (e.g. cryopreservation, aviation, geophysics, weather & climate science). However, there is a lack of understanding of the nucleation process at the molecular scale. We use classical molecular dynamics simulations combined with enhanced sampling and/or coarse grained models of water to over come the difficulties associated with nucleation studies.

Fabian Thiemann

IMG_8327 Contact

Email: fabian.thiemann.18@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

 

Research interests

My research focuses on the interaction of water at the interface with boron nitride. This material represents a promising approach and alternative to other materials (e.g. graphene) for membranes used for water purification, harvesting blue energy, crude oil separations, and photocatalysis. Classical molecular dynamics simulations could provide insight into the mechanisms and physics behind the adsorption and flow processes in ultra-confined spaces. However, current force fields for the solid/fluid interaction are not able to capture all effects occurring at the interface. To this end, new potentials are aimed to be developed involving machine learning techniques to obtain the accuracy of ab-initio (DFT) calculations. This project is in collaboration with Erich A. Müller from the Molecular Systems Engineering group at Imperial College.

 

 

Tai Bui

Unknown Contact

Email: tai.bui.14@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

 

Research interests

Tai specializes in molecular simulations for gas and oil applications. He is working with the research team in an oil company to explore key mechanisms and chemistries across upstream technologies. He will also transfer his knowledge in state-of-the-art molecular simulation techniques to the company and play a key role in building a digital lab, which will help reduce the cost of doing expensive lab experiments.

Sam Azadi

IMG_20180531_132521_798 Contact

Email: s.azadi@ucl.ac.uk

Office: room 357, Kathleen Lonsdale Building, UCL

Piero Gasparotto

cv_blurred Contact

Email: p.gasparotto@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

Tel: +44 (0) 20 76797909

Ext: 379 09

Research interests

My research focuses on the development of new machine-learning frameworks to improve our understanding of complex materials and biomolecules. I’m particularly interested in the use of pattern recognition approaches to identify and clarify local and global patterns in materials, but also in the development of new machine-learning potentials capable of producing very accurate simulations at a fraction of the cost of state-of-the-art ab-intio methods.

Dr. Christopher Penschke

portrait Contact

Email: c.penschke@ucl.ac.uk

Office: room 357, Kathleen Lonsdale Building, UCL

Web: ORCID

My research focuses on the water – titanium dioxide (titania) interface. In particular, I use density functional theory to analyze how sodium and chloride ions affect the interface structure and look at factors that may affect the water – titania interaction, such as lattice strain.

Dr. J. Gerit Brandenburg

Dr. Jan Gerit Brandenburg

Patrick Rowe

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Patrick Rowe

Contact

Email: patrick.rowe.16@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

Tel: +44 (0) 20 76797909

Ext: 379 09


Current Research

My research will focus on the development of highly accurate water potentials at interfaces and surfaces using machine learning approaches. Current research is often hampered by a tradeoff between obtaining an accurate description of a system of interest while simultaneously minimising computational costs. There is no fundamental reason why a molecular dynamics potential could not perfectly reproduce the dynamics and structures obtained with expensive ab-initio methods; machine learning techniques represent a viable method for finding this potential.


Previous Research

University of Warwick – 2015-2016 – 12 Months

Biological light harvesting complexes are fascinating model systems for understanding excited state energy transport. Their high efficiency, coupled with their well defined and varied crystal structures makes them popular among those trying to find a path to the rational design of molecular electronics, photovoltaics and sensors. This project, begun in October 2015 within the group of Prof. Alessandro Troisi investigated the excited state energetic landscape of three biological light-harvesting systems, the Fenna-Matthews-Olsen complex, Light Harvesting II Complex and the Peridinin Chlorophyll Protein. We developed and applied a diabatisation method which would provide a universal description of the quantum and semiclassical effects involved in coupling the excited states of chromophores to produce a total description of the excitonic Hamiltonian of the proteins.

DSM Speciality Resins – 2014-2015 – 12 Months

Consumers and companies increasingly seek to move away from petrochemically sourced chemicals, as these feedstocks run low, we must be prepared to make the jump to bio-renewable chemicals. This one-year synthetic research project investigated the development of novel bio-renewable monomers for water-dispersed composite polyurethanes alongside Prof. Cor Koning (TUE Eindhoven).

Dr. Andrea Zen

News

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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 […]

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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 […]

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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.

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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!) […]

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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 […]

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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.

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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.

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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!

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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.

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Group gatherings