## Principal investigator

### Arash Mostofi

Department of Materials (map)

Imperial College London

Exhibition Road

London SW7 2AZ

T: +44 (0)20 7594 8154

E: a.mostofi@imperial.ac.uk

## Post-doctoral researchers

- Valerio Vitale (development and application of maximally-localised Wannier functions)
- Laura Ratcliff (development and application of linear-scaling DFT)
- Joseph Prentice (development and application of linear-scaling DFT)

## PhD students

- Nicola Molinari (theory and simulation of elastomers)
- Chris Ablitt (negative thermal expansion of layered perovskites)
- Jacek Golebiowski (electronic transport in functionalized carbon nanotubes)
- Martik Aghajanian (adsorbate engineering in 2D semiconductors)
- Yiyuan (Amy) Wang (charge injection at polymer-metal interfaces)

## Masters students

- Charles Johnson (theory and simulation with maximally-localised Wannier functions)
- Frederico Delgado (theory and simulation of thermoelectric materials)
- Thibaut Wohrer (theory and simulation of thermoelectric materials)
- Baptiste Bienvenu (high-throughput workflows for structure and property determination in epitaxial perovskite oxides)

## Alumni

- Andrea Greco (PDRA 2017, development and application of linear-scaling DFT)

*Current position: Software Developer, Quantexa* - Fabiano Corsetti (PDRA 2015-17, development and application of linear-scaling DFT)

*Current position: Scientific Software Specialist, Quantumwise* - Jordan Muscatello (PDRA 2013-16, theory and simulation of desalination membranes)
- Nicholas Hine (PDRA 2009-12, large-scale DFT, nanostructures for energy)

*Current position: Assistant Professor, Department of Physics, Warwick University* - Andrea Greco (PhD 2017, Development and application of first-principles methods for complex oxide surfaces and interfaces, PDRA 2017)

*Current position: Software Developer, Quantexa* - Musab Khawaja (PhD 2016, Modelling the permeability of nitrile rubber)

*Current position: Applications Engineer in Data Science, Mathworks* - Chenlu Cheng (visiting PhD student from Tsinghua University, 2015; defects in electroceramics)
- Jawad AlSaei (PhD 2015, Theory and simulation of electronic and optical properties of thin film barium strontium titanate)

*Current position: Assistant Professor, School of Science, University of Bahrain* - Rob Bell (PhD 2015, Large scale simulation of conduction in carbon nanotube networks)

*Current position: Senior Software Engineer at Mind Foundry* - Richard Broadbent (PhD 2014, A model for polymer membranes)

*Current position: Technologist, Rolls Royce* - Joseph Fallon (PhD 2014, Multiscale theory and simulation of barium titanate)

*Current position: HMRC* - Lampros Andrinopoulos (PhD 2013, Including van der Waals interactions in first-principles electronic structure calculations)

*Current position: Teacher of Physics and Mathematics at Latymer Upper School* - Fabiano Corsetti (PhD 2012, On the properties of point defects in silicon nanostructure from ab initio calculations)

*Current position: Scientific Software Specialist, Quantumwise* - Matthew Shelley (PhD 2011, Theory and simulation of semiconducting nanowires for thermoelectric applications)

*Current position: Analyst, Accenture* - David O’Regan (PhD 2011, On optimised projections for the ab initio simulation of strongly-correlated systems)

*Current position: Assistant Professor, School of Physics, Trinity College Dublin* - Hatem Helal (PhD 2011, Including solvent effects in first-principles simulations of biological systems)

*Current position: Software Developer, MathWorks* - Christopher Pointon (2008-09, first-principles spectroscopy)
- Wuwei Jin (MSc 2017, hydrogen atoms on graphene)
- Yiyuan (Amy) Wang (MSc 2017, band-gap engineering of perovskite oxide thin films via epitaxial strain)
- Shangyuan Li (MSc 2017, multi-scale modelling of adsorbates on graphene)
- Jarand Narbuvold (MSc 2014, charge transport in molecular wires)
- Nuttibase Charupeng (MEng 2016, durability of cementitious materials)
- Khang Le (MEng 2016, band gap engineering of perovskite oxide materials)
- Radu Miron (MSci 2016, algorithms for computing maximally-localised Wannier functions)
- Behnam Najafi (MSci 2013, charge transport in semiconductor nanowires)
- William Parfitt (MSci 2013, charge transport in semiconductor nanowires)
- Bradley Bosher (MSci 2012, charge transport in molecular wires)
- Daniel Benstock (MSci 2012, charge transport in molecular wires)
- Nina Kearsey (MSci 2010, MSc 2011, magnetic organic thin films)
- Elsen Tjhung (MSci 2009, mechanical properties of amyliod fibrils)
- Keenan Zhuo (MSci 2009, mechanical properties of amyloid fibrils)
- Leon Zaporski (UG 2017, theory and simulation of grain boundaries)
- Tim Ekeh (UG 2017, theory and simulation of grain boundaries)
- Eoin Kelly (UG 2016, first-principles study of the ground state of epitaxially-strained PbZrO3 thin films)
- Krishna (Gavin) Seegoolam (UG 2016, high-throughput computational workflows for functional oxides)
- Irina Mahmad-Rasid and Pawel Palczynski (UG 2014, development of online rubrics for undergraduate assessment)
- Jack Kemp (UG 2014, electronic transport in carbon nanotube networks)
- Raguram Subramaniam (UG 2011, phase transformations in gold)
- Nilpesh Patel (UG 2010, phase transformations in gold)
- David Schnoerr (UG 2010, phase transformations in gallium)