Principal investigator

Professor 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

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Post-docs and Research Fellows

• Dr Chengcheng Xiao (ONETEP Linear-Scaling DFT Software Development)

PhD students

• Kemal Atalar (electrons and phonons in moiré materials)
• Nikita Tepliakov (electronic and topological properties of graphene nanoribbons)
• Christopher Cheung (electronic and optical properties of moiré materials)
• Jiwen Yu (DFTB and magnesium surface chemistry)

Masters students

• Johan Fu (MEng, twisted Xene bilayer materials)
• Yiru Jian (MSc, twisted Xene bilayer materials)
• Yue Pan (MSc, twisted Xene bilayer materials)
• Siyu Xiao (MSc, discovery of new electride materials)

Alumni (Post-docs and Research Fellows)

• Dr Indrajit Maity (Marie Skłodowska-Curie Individual Fellow 2021-2023, moiré materials, electronic structure methods)
  Current position: Applied Physicist, Atlas Copco
• Dr Valerio Vitale (PDRA 2017-2022, electronic structure software development, moiré materials)
  Current position: Marie Skłodowska-Curie Fellow, University of Trieste
• Dr Joseph Prentice (PDRA 2017-2019, excitations in complex environments, multi-physics embedding for large scale electronic structure)
  Current position: Research Fellow, St Edmund Hall, University of Oxford
• Dr Laura Ratcliff (PDRA 2017-18, development and application of linear-scaling DFT)
  Current position: EPSRC Early Career Research Fellow and Lecturer, School of Chemistry, University of Bristol
• Dr Andrea Greco (PDRA 2017, development and application of linear-scaling DFT)
  Current position: Director, NextWave Consulting Italia
• Dr Fabiano Corsetti (PDRA 2015-17, development and application of linear-scaling DFT)
  Current position: Senior Quantum Simulation Engineer, Microsoft
• Dr Jordan Muscatello (PDRA 2013-16, theory and simulation of desalination membranes)
  Current position: Senior Data Scientist, ThoughtRiver
• Prof Nicholas Hine (PDRA 2009-12, large-scale DFT, nanostructures for energy)
  Current position: Professor, Department of Physics, Warwick University

Alumni (PhDs)

• Dr Chengcheng Xiao (PhD 2023, Theory and discovery of electride materials)
• Dr Christopher Keegan (PhD 2023, Understanding and controlling structural distortions underlying superconductivity in lanthanum cuprates)
• Dr Yiyuan (Amy) Wang (PhD 2021, First-principles simulation of charge injection at metal/polymer interfaces)
  Current position: Research Associate, Peking University
• Dr Martik Aghajanian (PhD 2021, Theory and simulation of electronic and optical properties of charged defects in two-dimensional semiconductors)
  Current position: Data Science Analyst, Asda
• Dr Zachary Goodwin (PhD 2021, Theory and simulation of moiré graphene multilayers)
  Current position: Postdoctoral Fellow, Harvard University
• Dr Jacek Golebiowski (PhD 2019, Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites)
  Current position: Senior Applied Scientist (Machine Learning), Amazon
• Dr Chris Ablitt (PhD 2019, Understanding and controlling uniaxial negative thermal expansion in Ruddlesden–Popper oxides)
  Current position: Data Analysis Team Lead, Moixa
• Dr Nicola Molinari (PhD 2018, Models of technological polymers)
  Current position: Research Engineer, Bosch USA
• Dr Andrea Greco (PhD 2017, Development and application of first-principles methods for complex oxide surfaces and interfaces)
  Current position: Director, NextWave Consulting Italia
• Dr Musab Khawaja (PhD 2016, Modelling the permeability of nitrile rubber)
  Current position: Machine Learning Engineer, freelance
• Dr Chenlu Cheng (visiting PhD student from Tsinghua University, 2015; defects in electroceramics)
  Current position: Senior Engineer, China Electric Power Planning and Engineering Institute
• Dr 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
• Dr Rob Bell (PhD 2015, Large scale simulation of conduction in carbon nanotube networks)
  Current position: Technical Lead, Mind Foundry
• Dr Richard Broadbent (PhD 2014, A model for polymer membranes)
  Current position: Materials and Process Modelling Engineer, Rolls Royce
• Dr Joseph Fallon (PhD 2014, Multiscale theory and simulation of barium titanate)
  Current position: HMRC
• Dr Lampros Andrinopoulos (PhD 2013, Including van der Waals interactions in first-principles electronic structure calculations)
  Current position: Teacher and Tutor of Physics and Mathematics, Harrow School Online
• Dr Fabiano Corsetti (PhD 2012, On the properties of point defects in silicon nanostructure from ab initio calculations)
  Current position: Senior Quantum Simulation Engineer, Microsoft
• Dr Matthew Shelley (PhD 2011, Theory and simulation of semiconducting nanowires for thermoelectric applications)
  Current position: Analytics and Modelling Senior Manager, Mudano
• Prof David O’Regan (PhD 2011, On optimised projections for the ab initio simulation of strongly-correlated systems)
  Current position: Associate Professor, School of Physics, Trinity College Dublin
• Dr Hatem Helal (PhD 2011, Including solvent effects in first-principles simulations of biological systems)
  Current position: Research Scientist, Graphcore
• Christopher Pointon (2008-09, first-principles spectroscopy)
  Current position: Head of Services Pricing, Centrica

Alumni (Masters students)

• Zhipeng Guan (MSc 2023, discovery of new electride materials with theory and simulation)
• Mingyu Luo (MSc 2023, discovery of new electride materials with theory and simulation)
• Rongze Sun (MSc 2023, theory and simulation of twisted bilayer silicene from first-principles)
• Dewen Sun (MEng 2023, discovery of new electride materials with theory and simulation)
• Fenglin Zhong (MSc 2022, twisted trilayer heterostructures of TMDs)
• Yingshi Duo (MSc 2022, the bandstructure of twisted bilayer hBN)
• Haoshan Wang (MEng 2022, developing a Kolmogorov-Crespi potential for TaS₂)
• Jiwen Yu (MEng 2022, computational investigation of twisted transition metal dichalcogenide trilayers)
• Sean Lau (MSc 2021, flat bands of heterostrained and twisted bilayer transition metal dichalcogenides)
• Haotian Zheng (MSc 2021, developing tight-binding parameters for the superconducting TMDs)
• Yidao Song (MSc 2021, ultra-flat band in twisted trilayer transition metal dichalcogenide MoSe₂ and MoS₂)
• Vivek Gogtay (MSci 2021, properties of AtABC quad-layer graphene)
• Xavier van Gorp (MSci 2021, modelling twisted AtAB graphene)
• Ines Gomes Padua (MEng 2021, charged defects in twisted bilayer graphene)
• Changxin Jiang (MSc 2020, theory and simulation of twisted bilayer graphene encapsulated by hBN)
• Ugne Kiudulaite (MSc 2020, strain engineering the propertied of RbPbI₃ thin films)
• Michael Newns (MEng 2020, structural relaxations of twisted bilayer graphene encapsulated by hBN)
• Guangzhao Chen (MSc 2019, predicting the optical absorption of solvated organic molecules)
• Anas Siddiqui (MSc 2019, predicting the optical absorption of solvated organic molecules)
• Ruochen (Gary) Zhao (BEng 2019, predicting the colour of organic dyes using theory and simulation)
• Baptiste Bienvenu (MSc 2018, high-throughput workflows for structure and property determination in epitaxial perovskite oxides)
• 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)
• Charles Johnson (MSci 2018, theory and simulation with maximally-localised Wannier functions)
• Frederico Delgado (MEng 2018, theory and simulation of thermoelectric materials)
• Thibaut Wohrer (MEng 2018, theory and simulation of thermoelectric materials
• 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)

Alumni (UROPs)

• Ruize Ma (UG 2022, 2023, theory and simulation of graphene nanoribbons)
• Christopher Cheung (UG 2020, 2021, Hartree interactions in twisted double bilayer graphene)
• Arta Safari (UG 2019, structural models for twisted bilayer materials)
• Vinul Wimalaweera (UG 2018, database-mining of negative thermal expansion materials)
• Jacob Robertson (UG 2018, development and application of Wannier90)
• 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)