Reports


  As part of the call for HEC consortia, we were initially expected to submit a report every six months for the benefit of the CCPs. After a mid-term report, this was changed to an annual report and three case studies. Links to these are given below. In 2017, we were asked to assist with a scientific report that would help to map out what the future national HEC requirements should be and we submitted our renewal proposal. As such, there is no annual report for 2017. The annual report deadline was then moved forward to mid-November.
 


  Annual Reports to EPSRC


Report 2020   Report 2019   Report 2018          
                   
Report 2016   Report 2015   Report 2014   Report 2013b   Report 2013a  
 


  Case Studies


2020
The role of solution additives in magnesium ion dehydration: implications for the mineralization of CO2 to added-value carbonate materials - Devis Di Tommaso (QMUL)
Magnetic, optical and thermodynamic properties of organic polymorphs from periodic DFT-D calculations - Sarah (Sally) Price (UCL)
Modelling the future in heterogeneous catalysts - Roldan Martineza (Cardiff)



2019
Controlling the preferential motion of chiral molecular walkers on a surface - Lev Kantorovich (KCL)
Chemical control of structure and guest uptake by a conformationally mobile porous material - Dmytro Antypov and George Darling (Liverpool)
A new doping mechanism for higher performance transparent conducting oxides - David Scanlon (UCL)


2018
Multi-scale modelling of perovskite solar cells - Aron Walsh (Imperial)
Modelling nanoalloy catalysts - Roy Johnston (Birmingham)
The discovery of new, complex materials guided by computation - Chris Collins and George Darling (Liverpool)


2016
Simulation Actinide Dioxide Bulk and Surface Chemistry - Nikolas Kaltsoyannis (Manchester), Nora de Leeuw(Cardiff)
Investigating the beginnings of material-driven fibrillogenesis - Chris Lorenz (KCL)
Analysing the activity of LaMnO3 surfaces for optimisation of fuel cell performance through control of catalyst morphology - Nicholas M Harrison (Imperial)


2015
Predictive Modelling of Oxide Catalyts - Richard Catlow (UCL)
Computational Insights into New Battery Materials - Saiful Islam (Bath)
Theory Inspired Insights into Anti-Cancer Treatments - Angelos Michaelides (UCL)


Mid-term
Simulation of electron transport through a biological nanowire - Jochen Blumberger (UCL)
Understanding the Defect Chemistry of Hybrid Halide Perovskites - David O. Scanlon (UCL), Aron Walsh (Bath)
The Dow Methane Challenge project: Reactivity of surfaces and interfaces - David J. Willock (Cardiff)

 


  FEEDBACK

Mid-term HEC   Mid-term MCC