James G. McHugh Computational materials theory

02 / Bibliography

Publications

Peer-reviewed work and preprints, in reverse chronological order.

2026

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

    Xue Li, Suad Alshammari, Igor Rozhansky, James G. McHugh & Vladimir I. Fal’ko

    arXiv:2610.05496

    arXiv

  2. Moiré-induced lattice reconstruction at buried atomic interfaces

    Nicholas Clark, Frederick Allars, Isaac Soltero, Wendong Wang, David Hopkinson, Hugo de Latour, James G. McHugh, William Talbott, Sam Sullivan-Allsop, Rongsheng Cai, Astrid Weston, Xiao Li, Gareth Tainton, Casey K. Cheung, Francisco Selles, Alex Summerfield, Andrey Kretinin, Christopher S. Allen, Vladimir Fal’ko, Sarah J. Haigh & Roman Gorbachev

    arXiv:2608.30531

    arXiv

  3. Sub-Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene

    Sathvik Ajay Iyengar, James G. McHugh, Jonathan P. Salvage, Robert Vajtai, Venkataramana Gadhamshetty, Alan B. Dalton, Manoj Tripathi, Pulickel M. Ajayan & Vincent Meunier

    Advanced Materials, e18224 arXiv:2503.21996

    Adv Mater
  4. PRB

  5. Refined Density Functional Theory Recipe and Renormalization of Band-Edge Parameters for Electrons in Monolayer MoS₂ Informed by the Measured Spin–Orbit Splitting

    Igor Rozhansky, Michele Masseroni, Ricardo Pisoni, Suad Alshammari, Xue Li, Thomas Ihn, Klaus Ensslin, James G. McHugh & Vladimir I. Fal’ko

    Nano Letters 26(17), 5901–5908 arXiv:2602.09858

    NanoLett

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

    Sam Sullivan-Allsop, Nick Clark, Wendong Wang, Rongsheng Cai, William Thornley, David G. Hopkinson, James G. McHugh, Ben Davies, Samuel Pattisson, Nicholas F. Dummer, Rui Zhang, Matthew Lindley, Gareth Tainton, Jack Harrison, Hugo De Latour, Joseph Parker, Joshua Swindell, Eli G. Castanon, Amy Carl, David J. Lewis, Natalia Martsinovich, Christopher S. Allen, Mohsen Danaie, Andrew J. Logsdail, Vladimir Fal’ko, Graham J. Hutchings, Alex Summerfield, Roman Gorbachev & Sarah J. Haigh

    Science 392(6793), 77–82 arXiv:2603.08299

    Science

  7. Atomic Imaging of 2D Transition Metal Diiodides

    Wendong Wang, Gareth R. Tainton, Nicholas J. Clark, James G. McHugh, Xue Li, Sam Sullivan-Allsop, David G. Hopkinson, Oldrich Cicvárek, Francisco Selles, Rui Zhang, Joshua D. Swindell, Alex Summerfield, David J. Lewis, Vladimir I. Fal’ko, Zdeněk Sofer, Sarah J. Haigh & Roman Gorbachev

    ACS Nano 20, 2997–3007 arXiv:2601.19796

    ACS Nano

2025

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

    Michele Masseroni, Isaac Soltero, James G. McHugh, Igor Rozhansky, Xue Li, Alexander Schmidhuber, Markus Niese, Takashi Taniguchi, Kenji Watanabe, Vladimir I. Fal’ko, Thomas Ihn & Klaus Ensslin

    Nano Letters 25, 10472–10477 arXiv:2503.03371

    NanoLett
  2. AcadNano

2024

  1. Scanning Electron Microscopy Imaging of Twist Domains in Transition Metal Dichalcogenide Heterostructures

    Evan Tillotson, James G. McHugh, James Howarth, Teruo Hashimoto, Nick Clark, Astrid Weston, Vladimir Enaldiev, Sam Sullivan-Allsop, William Thornley, Wendong Wang, Matthew Lindley, Andrew J. Pollard, Vladimir Fal’ko, Roman Gorbachev & Sarah Haigh

    ACS Nano 18, 34023–34033 arXiv:2411.16248

    ACS Nano

  2. In-plane staging in lithium-ion intercalation of bilayer graphene

    Thomas Astles, James G. McHugh, Rui Zhang, Qian Guo, Madeleine Howe, Zefei Wu, Kornelia Indykiewicz, Alex Summerfield, Zachary A. H. Goodwin, Sergey Slizovskiy, Daniil Domaretskiy, Andre K. Geim, Vladimir Fal’ko & Irina V. Grigorieva

    Nature Communications 15, 6933 arXiv:2407.07838

    Nat Comms

  3. Two-dimensional electrons at mirror and twistronic twin boundaries in van der Waals ferroelectrics

    James G. McHugh, Xue Li, Isaac Soltero & Vladimir I. Fal’ko

    Nature Communications 15, 6838 arXiv:2405.15040

    Nat Comms

  4. Competition of moiré network sites to form electronic quantum dots in reconstructed MoX₂/WX₂ heterostructures

    Isaac Soltero, Mikhail A. Kaliteevski, James G. McHugh, Vladimir Enaldiev & Vladimir I. Fal’ko

    Nano Letters 24, 1996–2002 arXiv:2311.17710

    NanoLett

  5. Modelling of partial basal dislocation dipoles in bilayer graphene and graphite

    Pavlos Mouratidis, James G. McHugh & Kenny Jolley

    Carbon 217, 118613

    Carbon

2023

  1. Moiré superstructures in marginally twisted NbSe₂ bilayers

    James G. McHugh, Vladimir V. Enaldiev & Vladimir I. Fal’ko

    Physical Review B 108, 224111 arXiv:2212.06728

    PRB

  2. Chiral Majorana hinge modes on a curved surface with magnetic impurities

    Ilyoun Na, James G. McHugh, Sinéad M. Griffin & Luca Chirolli

    arXiv:2310.09258

    arXiv

  3. Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite

    James G. McHugh, Pavlos Mouratidis & Kenny Jolley

    Applied Surface Science 607, 154912 arXiv:2203.16694

    AppSS

2022

  1. Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite

    James G. McHugh, Pavlos Mouratidis & Kenny Jolley

    Data in Brief 45, 108702

    Data Brief

  2. Self-organized quantum dots in marginally twisted MoSe₂/WSe₂ and MoS₂/WS₂ bilayers

    Vladimir V. Enaldiev, Fabio Ferreira, James G. McHugh & Vladimir I. Fal’ko

    npj 2D Materials and Applications 6, 74 arXiv:2204.06823

    npj 2D

  3. Prismatic edge dislocations in graphite

    James G. McHugh, Pavlos Mouratidis, Anthony Impellizzeri, Kenny Jolley, Dogan Erbahar & Chris P. Ewels

    Carbon 188, 401–419 arXiv:2110.12061

    Carbon

2021

  1. Graphene confers ultralow friction on nanogear cogs

    Andrea Mescola, Guido Paolicelli, Sean P. Ogilvie, Roberto Guarino, James G. McHugh, Alberto Rota, Erica Iacob, Enrico Gnecco, Sergio Valeri, Nicola M. Pugno, Venkataramana Gadhamshetty, Muhammad M. Rahman, Pulickel M. Ajayan, Alan B. Dalton & Manoj Tripathi

    Small 17, 2104487 arXiv:2105.03459

    Small

  2. Ripplocations in layered materials: Sublinear scaling and basal climb

    James G. McHugh, Pavlos Mouratidis & Kenny Jolley

    Physical Review B 103, 195436 arXiv:2012.08007

    PRB

  3. Structural defects modulate electronic and nanomechanical properties of 2D materials

    Manoj Tripathi, Frank Lee, Antonios Michail, Dimitris Anestopoulos, James G. McHugh, Sean P. Ogilvie, Matthew J. Large, Aline Amorim Graf, Peter J. Lynch, John Parthenios, Konstantinos Papagelis, Soumyabrata Roy, M. A. S. R. Saadi, Muhammad M. Rahman, Nicola Maria Pugno, Alice A. K. King, Pulickel M. Ajayan & Alan B. Dalton

    ACS Nano 15, 2520–2531

    ACS Nano

2020

  1. Ab-initio calculations of fission product diffusion on graphene

    James G. McHugh, Kenny Jolley & Pavlos Mouratidis

    Journal of Nuclear Materials 533, 152123

    JNM

2018

  1. Superparamagnetic relaxation driven by colored noise

    James G. McHugh, Roy W. Chantrell, Ivo Klik & Ching-Ray Chang

    arXiv:1805.01776

    arXiv

  2. Debye formulas for a relaxing system with memory

    Ivo Klik, James G. McHugh, Roy W. Chantrell & Ching-Ray Chang

    Scientific Reports 8, 3271

    Sci Rep

2014

  1. Spin relaxation in GaAs: importance of electron–electron interactions

    Gionni Marchetti, Matthew Hodgson, James G. McHugh, Roy Chantrell & Irene D’Amico

    Materials 7, 2795–2814 arXiv:1610.05698

    Materials