Our papers are the official record of our discoveries. They allow others to build on and apply our work. Each paper is the result of many months of research, so we make a special effort to make them clear, beautiful and inspirational, and publish them in leading journals.

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  • Dirac cones in two-dimensional borane

    MMTGABCPC. Pickard Physical Review B

    Dirac cones in 2D borane

    Theoretical searches propose 2D borane as a new graphene-like material which is stable and semi-metallic with Dirac cone structure.

  • Structures and stability of calcium and magnesium carbonates at mantle pressures

    CPC. PickardRN Physical Review B

    Structure and stability of salts

    The stable structures of calcium and magnesium carbonate at high pressures are crucial for understanding the Earth's deep carbon cycle.

  • Predicting interface structures: from  SrTiO 3  to graphene

    GSCPC. Pickard Physical Review B

    Predicting interface structures

    Generating random structures in the vicinity of a material’s defect predicts the low and high energy atomic structure at the grain boundary.

  • Diffusional Monte Carlo model of liquid-phase sintering

    AR Mathematics and Computers in Simulation

    Diffusional liquid-phase sintering

    A Monte Carlo model simulates the microstructural evolution of metallic and ceramic powders during the consolidation process liquid-phase sintering.