MMM Hub++ Conference 2021

This virtual conference brings together researchers working in all aspects of theory and simulation of materials and molecular systems and is jointly organised by the UK’s Materials and Molecular Modelling Hub, the Thomas Young Centre, CCP9, CCP5, CCPBioSim, the Materials Chemistry Consortium and the UK Car-Parrinello Consortium. The conference will cover topics including, but not limited to, biological and technological soft matter, functional materials and devices, structural materials, surfaces and interfaces and methods and method development.

14 - 15 September 2021
Time: 09:45 - 16:00
Venue: Online
Contact: Karen Stoneham

In addition to the plenary and invited speakers, we invite participants to apply for contributed talks (approximately 10-15 minutes).

Pre-recorded flash presentations
Instead of a traditional poster session, we will take advantage of the virtual format to invite participants, particularly graduate students, to contribute short (max. 3 minute) pre-recorded flash presentations about their research. These videos will be made available to conference participants both in advance and during the conference and we will make virtual spaces available during the conference for participants and presenters to meet to discuss.

Confirmed invited speakers
Designing molecular models by machine learning and experimental data - Cecilia Clementi, Free University of Berlin

Biomolecular simulations with large scale density functional theory - Chris-Kriton Skylaris, University of Southampton
How carbon monoxide dehydrogenase converts CO2 to CO - Umberto Terranova, University of Buckingham

Functional 2D materials - Kristian Thygesen, Technical University of Denmark
Bandgap engineering in strained monolayer and few layer MoS2 - Alex Armstrong, University of York

Data-enhanced multi scale theory of operando energy conversion systems - Karsten Reuter, FHI Berlin
Recent theoretical development of Py-chemshell for calculating vibrational properties of transition metal containing zeolites - Jingcheng Guan, University College London

External stimuli driven spin transitions and piezochromism in metal organic complexes - Hrishit Banerjee, University of Cambridge
Molecular Dynamics modelling of polymeric nanocomposites - Jacob Earnshaw, Sheffield Hallam University
Quantifying polaronic effects on charge-carrier scattering and mobility in lead halide perovskites - Lewis Irvine, University of Bath

Current landscape of UKRI activities - Billy McGregor - EPSRC, UKRI

Searching for excitons: a fresh point of view - Lucia Reining, École Polytechnique Palaiseau, Paris

Matthew Foulkes, Imperial College London
Katerina Ioannidou, University of Montpellier
Valeria Molinero, The University of Utah

Mark Wilson, University of Durham

Scientific Advisory Committee
George Booth, King’s College London
Richard Catlow, University College London
Georgina Ellis, OCF Ltd
Nicholas Harrison, Imperial College London
John Harding, University of Sheffield
Kim Jelfs, Imperial College London
Chris Lorenz, King’s College London
Angelos Michaelides, University of Cambridge
Carla Molteni, King’s College London
Mark House, HPE
Matt Probert, UKCP & University of York
Andela Saric, University College London
Alex Shluger, University College London
David Wilkins, Queen’s University Belfast

Organising Committee

Hafiza Bibi, Imperial College London
Paola Carbone, University of Manchester
Stewart Clark, University of Durham
Alin Marin Elena, Science and Technology Facilities Council
Arash Mostofi, Imperial College London
Catherine O’Sullivan, Imperial College London
Edina Rosta, University College London
Marco Sacchi, University of Surrey
Karen Stoneham, University College London
Scott Woodley, University College London

Follow @tyc_london for updates from the Thomas Young Centre.