Student Publications

2017

  • The injection of a screw dislocation into a crystal: Atomistics vs continuum elastodynamics, J. Verschueren, B. Gurrutxaga-Lerma, D.S. Balint, D. Dini, A.P. Sutton, J. Mech. Phys. Solids 98 (2017) 366–389, 2017
  • The influence of surface roughness and adhesion on particle rolling, R. Wilson, D. Dini, B. van Wachem, Powder Technology 312, 321-333, 1 May 2017
  • Partition-free theory of time-dependent current correlations in nanojunctions in response to an arbitrary time-dependent bias, M. Ridley, A. MacKinnon, L. Kantorovich, Physical Review B 95, 165440, 24 April 2017
  • Stacking faults and the gamma-surface on first-order pyramidal planes in alpha-Ti – A. J. Ready, P. D. Haynes, D. Rugg, and A. P. Sutton, Philosophical Magazine Part A: Materials Science, 0 (0), 1-15 Mar 2017.
  • Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals - Niccolò R. C. Corsini, Nicholas D. M. Hine, Peter D. Haynes, and Carla Molteni, Nano Lett., 2017, 17 (2), pp 1042–1048, 27 January, 2017
  • Electrotunable lubricity with ionic liquids: the influence of nanoscale roughness
    Faraday Discussions, A. David, O. Y. Fajardo, A. A. Kornyshev, M. Urbakh, and F. Bresme, 10.1039/C6FD00244G, 23January 2017 

2016

  • Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber — M. Khawaja, A. P. Sutton, and A. A. Mostofi, Journal of Physical Chemistry B, 121 (1), 06 December 2016
  • Molecular Model for HNBR with Tunable Cross-Link Density — N. Molinari, M. Khawaja, A. P. Sutton, and A. A. Mostofi, Journal of Physical Chemistry B, 120 (49), 14 November 2016
  • Single-electron induced surface plasmons on a topological nanoparticle - G. Siroki, D.K.K. Lee, P. D. Haynes & V. Giannini, Nature Communications 7, 12375, 05 August 2016
  • Single-molecule strong coupling at room temperature in plasmonic nano cavities - R. Chikkaraddy, B. de Nijs, F. Benz, and S.J Barrow, O. A Scherman, E. Rosta, A. Demetriadou, P. Fox,  O. Hess and J.J Baumberg, Nature Communications, 535, July 2016
  • Calculation of the current response in a nanojunction for an arbitrary time-dependent bias: application to the molecular wire - M. Ridley, A. MacKinnon and L. Kantorovich, Journal of Physics: Conference Series 696 (1), 012017, May 2016
  • Fluctuating-bias controlled electron transport in molecular junctions - M. Ridley, A. MacKinnon and L. Kantorovich, Phys. Rev. B 93 (20), 205408, May 2016
  • Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics - J. Muscatello, F. Jaeger, O. K. Matar, and E. A. Müller, ACS Appl. Mater. Interfaces, 2016, 8 (19), pp 12330–12336April 28, 2016
  • Symmetry Switching of Negative Thermal Expansion by Chemical Control - M. S. Senn, C. A. Murray, X. Luo, L. Wang, F. Huang, S. Cheong, A. Bombardi, C. Ablitt, A. A. Mostofi, and N. C. Bristowe, J. Am. Chem. Soc.2016138 (17)February 29, 2016
  • Hubbard-like Hamiltonians for interacting electrons in s,p, and d orbitals - M. E. A. Coury, S. L. Dudarev, W. M. C. Foulkes, A. P. Horsfield, Pui-Wai Ma, and J. S. Spencer, Physical Review B 93, 075101,  February 2016
  • A numerical study exploring the effect of particle properties on the fluidization of adhesive particles, R. Wilson, D. Dini, B. van Wachem, AlChE Journal 62(5), 1467-1477, 29 January 2016
  • A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2, Ruth Martínez-Casado, Vincent H.-Y. Chen, Giuseppe Mallia, and Nicholas M. Harrison, The Journal of Chemical Physics 144, 184702, 2016

2015

  • Surface morphology of CuFeS2: The stability of the polar (112)/(-1-1-2) surface pair, Vincent H.-Y. Chen, Giuseppe Mallia, Ruth Martínez-Casado, and Nicholas M. Harrison, Phys. Rev. B 92, 15542621 October 2015
  • Free-energy coarse-grained potential for C60, David Edmunds, Paul Tangney, Dimitri Vvedensky and Matthew Foulkes, The Journal of Chemical Physics Vol 143 No 16, October 2015
  • Pressure-Induced Amporphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles, Niccolo R. C. Corsini, Yuanpeng Zhang, William R. Little, Ali Karatutlu, Osman Ersoy, Peter D. Haynes, Carla Molteni, Nicholas D. M. Hine, Ignacio Hernandez, Jesus Gonzalez, Fernando Rodriguez, Vadim V. Brazhkin, and Andrei Sapelkin, Nano Letters 2015, 15 (11), October 2015
  • An accurate force-displacement law for the modelling of elastic-plastic contacts in discrete element simulations- Daniel Rathbone, Michele Marigo, Daniele Dini and Berend Van Wachem, Powder Technology 282, September 2015
  • The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells -Aurelien M.A. Leggy, Jarvist Moore Frost, Andrew P. McMahon, Victoria Garcia Sakai, W. Kockelmann, ChungHung Law, Xiaoe Li, Fabrizio Foglia, Aron Walsh, Brian C. O’Reagan, Jenny Nelson, João T. Cabral & Piers. R.F.Barnes, Nature Communications, July 2015
  • Current through a multi-lead junction in response to an arbitrary time-dependent bias- M Ridley, A MacKinnon and L Kantorovich, Physical Review B 91, 125433, March 2015

2014

  • Classical Mobility Of Highly Mobile Crystal Defects- T. D. Swinburne, S. L. Dudarev and A. P. Sutton, Physical Review Letters 113, November 2014
  • Thermally-activated Non-Schmid Glide of Screw Dislocations in W using Atomistically-informed Kinetic Monte Carlo Simulations - A Stukowski, D Cereceda, T. D. Swinburne and J M Marian,
    International Journal Of Plasticity, October 2014
  • The effect of molecular fluctuations on hole diffusion within dye monolayers- V. Vaissier, Edoardo Mosconi, Davide Moia, Mariachiara Pastore, Jarvist Moore Frost, Filippo De Angelis, Piers RF Barnes and Jenny Nelson, Chem. Mater, August 2014
  • Optimization algorithm for rate equations with an application to epitaxial graphene- J Posthuma de Boer, I Ford, L Kantorovich, D D Vvedensky, J. Phys.: Condens. Matter 26 185008, 2014
  • Growth of Epitaxial Graphene: Theory and Experiment- H. Tetlow, J. Posthuma de Boer, J. Coraux, I. Ford, D. Vvedensky L. Kantorovich, Physics Reports, March 2014

2013

  • The reorganization energy of intermolecular hole hopping between dyes anchored to surfaces-
    Davide Moia, Valerie Vaissier, Ismael Lo'pez-Duarte, Toma's Torres, Mohammad K. Nazeeruddin, Brian C. O'Regan, Jenny Nelson and Piers R.F. Barnes, Chem. Sci., 2014, 5, 281, October 2013
  • Interionic Interactions in Conducting Nanoconfinement- Rochester, C. C., Lee , A. A., Pruessner, G. and Kornyshev, A. A., ChemPhysChem, 14: 4121–4125 (2013), December 2013
  • Collective transport in the discrete Frenkel-Kontorova model - T. D. SwinburnePhys. Rev. E 88, 012135, July 2013
  • New methods for calculating the free energy of charged defects in solid electrolytes- Horton, R.M.; Haslam, A.J.; Galindo, A.; Jackson, G.; Finnis, M.W, J. Phys.: Condens. Matter 25 395001 (2013), 2013
  • Rapid Ultrasensitive Single Particle Surface-Enhanced Raman Spectroscopy Using Metallic Nanopores - Cecchini, M. P.; Wiener, A.; Turek, V. A.; Chon, H.; Lee, S.; Ivanov, A.P.; McComb, D.W.; Choo, J.; Albrecht, T.; Maier, S.A.; Edel, J.B, Nano Lett., DOI 10.1021/nl402108g (2013), 2013
  • Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory - Corsini, N. R. C.; Greco, A; Hine, N. D. M.; Molteni, C.; and Haynes, P. D, J. Chem. Phys. 139, 084117 (2013), 2013
  • Linear-scaling time-dependent density-functional theory in the linear response formalism-Zuehlsdorff, T.J.; Hine, N.D.M.; Spencer, J.S.; Harrison, N.M.; Riley, D.J.; Haynes, P.D, J. Chem. Phys. 139, 064104 (2013), 2013
  • Surface Plasmons and Nonlocality: A Simple Model - Luo, Y.; Fernandez-Dominguez, A. I.; Wiener, A.; Maier, S.A.; Pendry, J. B, Phys. Rev. Lett. 111, 093901 (2013), August 2013
  • Electron-Energy Loss Study of Nonlocal Effects in Connected Plasmonic Nanoprisms- Wiener, A.; Duan, H.; Bosman, M.; Pendry, J.B.; Horsfield, A.P.; Yang, J.K.W.; Maier, S.A.; Fernandez-Dominguez, A.I, ACS Nano, 2013, DOI: 10.1021/nn402323t, June 2014
  • A dynamic discrete dislocation plasticity method for the simulation of plastic relaxation under shock loading- Gurrutxaga-Lerma, B.; Balint, D.S.; Dini, D.; Eakins, D.E.; Sutton, A.P, Proc. R. Soc. A. 2013 469, 20130141, June 2013
  • Influence of polar medium on the reorganization energy of charge tra nsfer between dyes in a dye sensitized film - Vaissier, V; Barnes, P; Kirkpatrick, J; Nelson, J, Phys Chem Chem Phys. 2013, 15(13), pp 4804-14, April 2013
  • Theory and simulation of the diffusion of kinks on dislocations in bcc metals - Swinburne, T. D, Dudarev, S. L.; Fitzgerald, S. P.; Gilbert, M. R. & Sutton, A. P, Physical Review B, 2013, 87 (6), 064108February 2013

2012

  • Theory of Three-Dimensional Nanocrescent Light Harvesters - Fernández-Domínguez, A I.; Luo, Y; Wiener, A; Pendry, J. B.; Maier, S. A, Nano Lett., 2012, 12 (11), pp 5946–5953, 2012
  • Review: Hydrogen-enhanced localised plasticity&ndash ;a mechanism for hydrogen embrittlement - Majevadia, J, Nuclear Future Magazine, (2012), 8(3) pp 46-51, 2012
  • Nonlocal Effects in the Nanofocus ing Performance o f Plasmonic Tips- Wiener, A.; Fernández-D omínguez, A. I.; Horsfield, A. P.; Pendry, J. B.; Maier, S. A, Nano Letters, 2012, 12 (6), pp 3308–3314, May 2012
  • Control and d ynamic competition of bright and dark lasing states in active nanoplasmonic metamaterials- Wuestner, S; Hamm, J. M.; Pusch, A; Renn, F.; Tsakmakidis, K. L.; Hess, O, Phys. Rev. B, 2012, 85, 201406, May 2012
  • Transformation-Optics Description of Nonlocal Effects in Plasmonic Nanostructures- Fernández-Domínguez, A. I.; Wiener, A.; García-Vidal, F. J.; Maier, S. A.; Pendry, J. B, Phys. Rev. Lett., 2012, 108, 106802, March 2012

2011

  • Plasmonic Sinks for the Selective Removal of Long-Lived States- Kéna-Cohen, S.; Wiener, A.; Sivan, Y; Stavrinou, P.N.; Bradley, D.D.C.; Horsfield, A.P.; Maier, S.A, ACS Nano, 2011, 5 (12), pp 9958–9965, 2011