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2023 - First principles study of layered transition metal dichalcogenides for use as electrodes in Li-ion and Mg-ion batteries

2023 - First principles study of layered scandium disulfide for use as Li-ion and beyond-Li-ion batteries

2022 - Phase Stability and Electronic Properties of Hybrid Organic–Inorganic Perovskite Solid Solution (CH(NH2)2)x(CH3NH3)1–xPb(BryI1–y)3 as a Function of Composition

2022 - Computational analysis of the enhancement of photoelectrolysis using transition metal dichalcogenide heterostructures

2021 - Band alignment of transition metal dichalcogenide heterostructures

2020 - ARTEMIS: Ab initio Restructuring Tool Enabling the Modelling of Interface Structures

2020 - Solvothermal synthesis of Sn3N4 as a high capacity sodium-ion anode: theoretical and experimental study of its storage mechanism

2020 - The Potential of Overlayers on Tin-based Perovskites for Water Splitting

2020 - Calcium-Stannous Oxide Solid Solutions for Solar Devices

2019 - Colossal Permittivity: The Fundamental Mechanism Behind Colossal Permittivity in Oxides

2018 - Strain-engineered inverse charge-funnelling in layered semiconductors

2018 - Narrowing of band gap at source/drain contact scheme of nanoscale InAs–nMOS

2017 - First principles electronic and elastic properties of fresnoite Ba2TiSi2O8

2015 - Multi-scale Simulations of Metal-Semiconductor Nanoscale Contacts

2015 - Dominance of interface chemistry over the bulk properties in determining the electronic structure of epitaxial metal/perovskite oxide heterojunctions

2015 - First-principles structure determination of interface materials: The NixInAs nickelides

2014 - Multi-scale simulations of a Mo/n+-GaAs Schottky contact for nano-scale III-V MOSFETs

2014 - Multi-scale simulations of metal-semiconductor contacts for nano-MOSFETs

2014 - Effect of metal intermixing on the Schottky barriers of Mo(100)/GaAs(100) interfaces