James G. McHugh Computational materials theory

Archive

News

Papers, preprints and past announcements.

  1. New preprint on arXiv

    Density Functional Theory for 2D Transition-Metal Dichalcogenides with Extended Hubbard Parameters.

  2. New preprint on arXiv

    Moiré-induced lattice reconstruction at buried atomic interfaces.

  3. New publication in Advanced Materials

    Sub-Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene.

  4. New publication in Physical Review B

    Charge distribution across dislocation networks in hexagonal boron nitride substrates.

  5. New publication in Nano Letters

    Refined DFT recipe for band-edge parameters and measured spin–orbit splitting in monolayer MoS₂.

  6. Past PhD advert: neural quantum states

    Closed advert, retained as an indicative project topic.

  7. New publication in Science

    Atomic-resolution imaging of gold species at organic liquid–solid interfaces.

  8. Past PhD advert: designer ferroelectric devices

    Closed advert, retained as an indicative project topic.

  9. Atomic Imaging of 2D Transition Metal Diiodides

    New paper in ACS Nano.

  10. Gate-Tunable Band Edge in Few-Layer MoS₂

    New paper in Nano Letters.