Cracking Ion Pairs in the Electrical Double Layer Of Ionic Liquids, Zachary A.H. Goodwin and Alexei A. Kornyshev, Electrochimica Acta, 434, 141163, 1 December 2022
Discrete dislocation modelling of δ hydrides in Zr: towards an understanding of the importance of interfacial stresses for crack initiation, Luca Reali, Daniel S. Balint, Mark R. Wenman, Journal of Nuclear Materials, 154091, 21 October 2022.
Gelation, clustering, and crowding in the electrical double layer of ionic liquids, Zachary A. H. Goodwin, Michael McEldrew, Pedro de Souza, Martin Z. Bazant and Alexei A. Kornyshev, J. Chem. Phys. 157, 094106, 01 September 2022
Optical response of hyperbolic metamaterials with adsorbed nanoparticle arrays, Cristian Zagar, Ferdinand G.P. Krammer, John B. Pendry and Alexei A. Kornyshev, Nanoscale Horiz. 2022, Advance Article, 15 August 2022
Structural origins of the low-temperature orthorhombic to low-temperature tetragonal phase transition in high-Tc cuprates, Jeremiah P. Tidey, Christopher Keegan, Nicholas C. Bristowe, Arash A. Mostofi, Zih-Mei Hong, Bo-Hao Chen, Yu-Chun Chuang, Wei-Tin Chen and Mark S. Senn, Phys. Rev. B 106, 085112, 8 August 2022
Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO2 Nanoparticles under Negative Pressure, Kang Wang, Carla Molteni and Peter D. Haynes, Nano Lett. 2022, 22, 14, 5922-5928, 7 July 2022
Switchable Electric Dipole from Polaron Localization in Dielectric Crystals, Kazuki Morita, Yu Kumagai, Fumiyasu Oba and Aron Walsh, Phys. Rev. Lett. 129, 017601, 28 June 2022
Dislocation modelling of the plastic relaxation and thermal ratchetting induced by zirconium hydride precipitation, Luca Reali, Daniel S. Balint and Mark R. Wenman, J. Mech. Phys. Solids 167, 104988, June 2022
Atomistic Hartree theory of twisted double bilayer graphene near the magic angle, Christopher T S Cheung, Zachary A H Goodwin, Valerio Vitale, Johannes Lischner and Arash A Mostofi, Electron. Struct. 4 025001, 6 April 2022
Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity, Zainab A. Alaithan, Giuseppe Mallia and Nicholas M. Harrison, ACS Omega 2022, 7, 9, 7531-7540, 26 February 2022
Unconventional superconductivity in magic-angle twisted trilayer graphene, Ammon Fischer, Zachary AH Goodwin, Arash A Mostofi, Johannes Lischner, Dante M Kennes, Lennart Klebl, npj Quantum Mater. 7, 5, 13 January 2022
Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals, Kazuki Morita, Daniel W. Davies, Keith T. Butler and Aron Walsh, Chem. Mater. 2022, 34, 2, 562-573, 6 January 2022
2021
Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations, Michael McEldrew, Zachary AH Goodwin, Nicola Molinari, Boris Kozinsky, Alexei A Kornyshev, Martin Z Bazant, J. Phys. Chem. B 2021, 125, 50, 13752–13766, 13 December 2021
Effect of structure on the mechanical and physical properties of chocolate considering time scale phenomena occurring during oral processing, D.Bikos, G.Samaras, P.Cann, M.Masen, Y.Hardalupas, M.N.Charalambides, C.Hartmann, J.German, J.Vieirac, Food Structure Volume 31, 100244, December 2021
Predicting polarizabilities of silicon clusters using local chemical environments, Mario G Zauchner, Stefano Dal Forno, Gabor Csanyi, Andrew Horsfield and Johannes Lischner, Mach. Learn.: Sci. Technol. 2 045029, 22 October 2021
Gain in time-dependent media—a new mechanism, J. B. Pendry, E. Galiffi, and P. A. Huidobro, JOSA B 38 (11), 3360-3366, 18 October 2021
Proposal for THz lasing from a topological quantum dot, Marie S. Rider and Vincenzo Giannini, Nanophotonics, 2021, pp. 20210292, 7 September 2021
Role of surfactant-induced Marangoni stresses in drop-interface coalescence, C.R. Constante-Amores, A. Batchvarov, L. Kahouadji, S. Shin, J. Chergui, D. Juric and O.K. Matar, J. Fluid Mech 925, A15., 23 August 2021
Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites, Zainab A. Alaithan, Nicholas Harrison and German Sastre, J. Phys. Chem. C 2021, 125, 35, 19200-19208, 26 August 2021
Plastic relaxation and solute segregation to β-Nb second phase particles in Zr-Nb alloys: A discrete dislocation plasticity, Luca Reali, Daniel S. Balint, Adrian P. Sutton, Mark R. Wenman, Journal of the Mechanics and Physics of Solids,Volume 156, 104581, 2021
Homogenization Theory of Space-Time Metamaterials, P.A. Huidobro, M.G. Silveirinha, E. Galiffi, and J.B. Pendry, Phys. Rev. Applied 16, 014044, 19 July 2021
Mean-Field Theory of the Electrical Double Layer in Ionic Liquids, Zachary A.H. Goodwin, J.Pedro de Souza, Martin Z.Bazant, Alexei A. Kornyshev, Encyclopedia of Ionic Liquids. Springer, Singapore, 17 July 2021
Photon localization and Bloch symmetry breaking in luminal gratings, E. Galiffi, M. G. Silveirinha, P. A. Huidobro, and J. B. Pendry, Phys. Rev. B 104, 014302, 6 July 2021
Direct numerical simulations of transient turbulent jets: vortex-interface interactions, C.R. Constante-Amores, L. Kahouadji, A.Batchvarov, S. Shin, J. Chergui, D. Juric and O.K. Matar, J. Fluid Mech 922, A6. 02 July 2021
Berry bands and pseudo-spin of topological photonic phases, Samuel J. Palmer and Vincenzo Giannini, Phys. Rev. Research 3, L022013, 18 May 2021
Importance of long-ranged electron-electron interactions for the magnetic phase diagram of twisted bilayer graphene Lennart Klebl, Zachary AH Goodwin, Arash A Mostofi, Dante M Kennes, Johannes Lischner, Physical Review B, volume 103, 195127, 12 May 2021
Ion Clusters and Networks in Water-in-Salt Electrolytes, Michael McEldrew, Zachary A.H. Goodwin, Sheng Bi, Alexei A. Kornyshev and Martin Z. Bazant, J. Electrochem. Soc. 168 050514, 7 May 2021
Effect of micro-aeration on the mechanical behaviour of chocolates and implications for oral processing, D. Bikos, G. Samaras, P. Cann, M. Masen, Y. Hardalupas, C. Hartmann, J. Vieira and M.N. Charalambides, Food Funct., 2021, Advance Article, 05 May 2021
Gain mechanism in time-dependent media, J. B. Pendry, E. Galiffi, and P. A. Huidobro, Optica 8 (5), 636-637, 29 April 2021
Operando Measurement of Layer Breathing Modes in Lithiated Graphite, Hossein Yadegari, Mohamed A. Koronfel, Kang Wang, Daisy B. Thornton, Ifan E. L. Stephens, Carla Molteni, Peter D. Haynes and Mary P. Ryan, ACS Energy Lett. 2021, 6, 4, 1633-1638, 1 April 2021
A fast efficient multi-scale approach to modelling the development of hydride microstructures in zirconium alloys, Patel, M., Reali, L., Sutton, A. P., Balint, D. S., & Wenman, M. R., Computational Materials Science, 190, 110279, 1 April 2021
Stability of Zr-Al-C and Ti-Al-C MAX phases: A theoretical study, Angeliki Poulou, Thomas A. Mellan, and Michael W. Finnis, Phys. Rev. Materials 5, 033608, 25 March 2021
Correlated Ion Transport and the Gel Phase in Room Temperature Ionic Liquids, M McEldrew, ZAH Goodwin, H Zhao, MZ Bazant, AA Kornyshev, J. Phys. Chem. B 2021, 125, 10, 2677–2689, 9 March 2021
Dynamics of a surfactant-laden bubble bursting through an interface, C. R. Constante-Amores, L. Kahouadji, A. Batchvarov, S. Shin, J. Chergui, D. Juric and O. K. Matar, Journal of Fluid Mechanics, Volume 911, 03 February 2021
Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal, Matthew T.O. Okenyi, Laura E. Ratchcliff and Aron Walsh, Phys. Chem. Chem. Phys., 2021, 23, 2885-2890, 11 January 2021
Three-dimensional dynamics of falling films in the presence of insoluble surfactants, A. Batchvarov, L. Kahouadji,C. R. Constante-Amores, G. F. N. Gonc ̧alves, S. Shin, J. Chergui, D. Juric, R. Craster, O. K. Matar, Journal of Fluid Mechanics , Volume 906, 10 January 2021
Photon localization and Bloch symmetry breaking in luminal gratings, E. Galiffi, M. G. Silveirinha, P. A. Huidobro, and J. B. Pendry, Phys. Rev. B 104, 014302 – Published 6 July 2021
2020
Beyond two-center tight binding: Models for Mg and Zr, R. M. Fogarty, J. Smutna, M. R. Wenman, and A. P. Horsfield, Phys. Rev. Materials 4, 113806, 16 November 2020
Rico and the lets: Direct numerical simulations of turbulent jets, C. R. Constante-Amores, L. Kahouadji, A. Batchvarov, S. Shin, J. Chergui, D. Juric and O. K. Matar, Phys. Rev. Fluids 5, 110501, 12 November 2020
Experimental signature of a topological quantum dot, Marie S. Rider, Maria Sokolikova, Stephen M. Hanham, Miguel Navarro-Cia, Peter D. Haynes, Derek K.K. Lee, Maddalena Daniele, Mariangela Cestelli Guidi, Cecilia Mattevi, Stefano Lupi and Vincenzo Giannini, Nanoscale, 2020, 12, 22817-22825, 04 November 2020
Plasticity of zirconium hydrides: a coupled edge and screw discrete dislocation model, Luca Reali, Mark R. Wenman, Adrian P. Sutton and Daniel S. Balint, Journal of the Mechanics and Physics of Solids, 104219, November 2020
Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene, X Liang, ZAH Goodwin, V Vitale, F Corsetti, AA Mostofi, J Lischner, Phys. Rev. B 102, 155146, 29 October 2020
Effect of surfactant on elongated bubbles in capillary tubes at high Reynolds number, A. Batchvarov, M. Magnini, L. Kahouadji,C. R. Constante-Amores, S. Shin, J. Chergui, D. Juric, R. Craster, O. K. Matar, Phys. Rev. Fluids 5, 093605, 23 September 2020
Wood Anomalies and Surface-Wave Excitation with a Time Grating, Emanuele Galiffi, Yao-Ting Wang, Zhen Lim, J.B. Pendry, Andrea Alù and Paloma A. Huidobro, Phys. Rev. Lett. 125, 127403, 17 September 2020
Interfacial Layering in the Electric Double Layer of Ionic Liquids, JP de Souza, ZAH Goodwin, M McEldrew, AA Kornyshev, MZ Bazant, Phys. Rev. Lett. 125, 116001, 8 September 2020
Dynamics of retracting surfactant-laden ligaments at intermediate Ohnesorge number, C. R. Constante-Amores, L. Kahouadji, A. Batchvarov, S. Shin, J. Chergui, D. Juric and O. K. Matar, Phys. Rev. Fluids 5, 084007, 27 August 2020
Hartree theory calculations of quasiparticle properties in twisted bilayer graphene, ZAH Goodwin, V Vitale, X Liang, AA Mostofi, J Lischner, Electronic structure 2 (3), 034001, 3 August 2020
Enforced Freedom: Electric‐Field‐Induced Declustering of Ionic‐Liquid Ions in the Electrical Double Layer, Y Zhang, T Ye, M Chen, ZAH Goodwin, G Feng, J Huang, AA Kornyshev, Energy & Environmental Materials 3 (3), 414-420
Modeling the dielectric constants of crystals using machine learning, K. Morita, D. W. Davies, K. T. Butler, and A. Walsh, J. Chem. Phys. 153, 024503, June 2020
Theory of Ion Aggregation and Gelation in Super-Concentrated Electrolytes, M McEldrew, ZAH Goodwin, S Bi, MZ Bazant, AA Kornyshev, J. Chem. Phys. 152, 234506, 19 June 2020
Cascaded nanooptics to probe microsecond atomic-scale phenomena, Marlous Kamp, Bart de Nijs, Nuttawut Kongsuwan, Matthias Saba, Rohit Chikkaraddy, Charlie A. Readman, William M. Deacon, Jack Griffiths, Steven J. Barrow, Oluwafemi S. Ojambati, Demelza Wright, Junyang Huang, Ortwin Hess, Oren A. Scherman and Jeremy J. Baumberg, Proceedings of the National Academy of Sciences Jun 2020, 201920091, 15 June 2020
Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces, James P. Ewen, Carlos Ayestaran Latorre, Chiara Gattinoni, Arash Khajeh, Joshua D. Moore, Joseph E. Remias, Ashlie Martinin, and Daniele Dini, J. Phys. Chem. C 2020, 124, 18, 9852–9865, 14 April 2020
Systematic development of ab initio tight-binding models for hexagonal metals, J. Smutna, R. M. Fogarty, M. R. Wenman, and A. P. Horsfield, Phys. Rev. Materials 4, 043801, 10 April 2020
Critical role of device geometry for the phase diagram of twisted bilayer graphene, ZAH Goodwin, V Vitale, F Corsetti, DK Efetov, AA Mostofi, J Lischner, Phys. Rev. B 101, 165110, 9 April 2020
Nonlocal effects in plasmonic metasurfaces with almost touching surfaces, Fan Yang, Emanuele Galiffi, Paloma Arroyo Huidobro, and J. B. Pendry, Phys. Rev. B 101, 075434, 28 February 2020
Plasmon Localization Assisted by Conformal Symmetry, Lizhen Lu, Emanuele Galiffi, Kun Ding, Tianyu Dong, Xikui Ma and John B. Pendry, ACSphotonics.9b01581 , 28 February 2020
Resonant and bound states of charged defects in two-dimensional semiconductors, Martik Aghajanian, Bruno Schuler, Katherine A. Cochrane, Jun-Ho Lee, Christoph Kastl, Jeffrey B. Neaton, Alexander Weber-Bargioni, Arash A. Mostofi, and Johannes Lischner, Phys. Rev. B 101, 081201, 24 February 2020
Nanoscopy through a plasmonic nanolens, Matthew J. Horton, Oluwafemi S. Ojambati, Rohit Chikkaraddy, William M. Deacon, Nuttawut Kongsuwan, Angela Demetriadou, Ortwin Hess and Jeremy J. Baumberg, PNAS February 4, 2020 117 (5) 2275-2281, February 2020
Plasmonic Nanocavity Modes: From Near-Field to Far-Field Radiation, Nuttawut Kongsuwan, Angela Demetriadou, Matthew Horton, Rohit Chikkaraddy, Jeremy J. Baumberg and Ortwin Hess, ACS Photonics 2020, 7, 2, 463–471, 9 January 2020
2019
Attractive electron-electron interactions from internal screening in magic-angle twisted bilayer graphene, ZAH Goodwin, F Corsetti, AA Mostofi, J Lischner, Phys. Rev B 100, 235424, 12 December 2019
Probing graphene's nonlocality with singular metasurfaces, Emanuele Galiffi, Paloma A. Huidobro, Paulo Andre D. Goncalves, Niels Asger Mortensen, John B. Pendry,Nanophotonics, 20190323, ISSN (Online) 2192-8614 , 6 December 2019
Toward a Quantum Plasmonic Immunoassay, Nuttawut Kongsuwan, Ortwin Hess, Xiao Xiong, Ping Bai, Jiabin You, Ching Eng Png and Lin Wu, Optics & Photonics News, December 2019
Tailoring the Third-Order Nonlinear Optical Property of a Hybrid Semiconductor Quantum Dot-Metal Nanoparticle: From Saturable to Fano-Enhanced Absorption, Xiaona Liu, Nuttawut Kongsuwan, Xiaoguang Li, Dongxing Zhao, Zhengmao Wu, Ortwin Hess and Xinhui Zhang, J. Phys. Chem. Lett. 2019, 10, 24, 7594–7602, 26 November 2019
Broadband Nonreciprocal Amplification in Luminal Metamaterials, Emanuele Galiffi, Paloma Arroyo Huidobro and John Pendry, Phys. Rev. Lett. 123, 206101, 15 November 2019
Twist-angle sensitivity of electron correlations in moiré graphene bilayers, ZAH Goodwin, F Corsetti, AA Mostofi, J Lischner, Phys. Rev. B 100, 121106, 23 September 2019
Quantum Plasmonic Immunoassay Sensing, Nuttawut Kongsuwan, Xiao Xiong, Ping Bai, Jia-Bin You, Ching Eng Png, Lin Wu and Ortwin Hess, Nano Lett. 2019, 19, 9, 5853–5861, 29 July 2019
Simulating Surfactant–Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics, Carlos Ayestarán Latorre, James P. Ewen, Chiara Gattinoni and Daniele Dini, J. Phys. Chem. B 2019, 123, 31, 6870-6881, 11 July 2019
Free and bound states of ions in ionic liquids, conductivity, and underscreening paradox, Guang Feng, Ming Chen, Sheng Bi, Zachary A. H. Goodwin, Eugene B. Postnikov, Nikolai Brilliantov, Michael Urbakh, and Alexei A. Kornyshev, Phys. Rev. X 9, 021024, 6 May 2019
Pressure statistics from the path integral for Darcy flow through random porous media, Marise J E Westbroek, Gil-Arnaud Coche, Peter R King and Dimitri D Vvedensky, J. Phys. A: Math. Theor. 52, 185001, 4 April 2019
First-Principles Study of Ferroelastic Twins in Halide Perovskites, Andrew R. Warwick, Jorge Iniguez, Peter D. Haynes, and Nicholas C. Bristowe, J. Phys. Chem. Lett., 2019, 10, pp 1416-1421, 11 March 2019
A perspective on topological nanophotonics: Current status and future challenges, Marie S.Rider,Samuel J. Palmer, Simon R. Pocock, Xiaofei Xiao, Paloma Arroyo Huidobro and Vincenzo Giannini, Journal of Applied Physics 125, 120901, 22 March 2019
Singular graphene metasurfaces. Emanuele Galiffi, John Pendry and Paloma Arroyo Huidobro, EPJ Appl. Metamat. 6, 10 (2019), 22 February 2019
Embrittlement of an elasto-plastic medium by an inclusion. Luca Cimbaro, Adrian P. Sutton, Daniel S. Balint, Anthony T. Paxton and Mark C. Hardy, International Journal of Fracture, DOI: 10.1007/s10704-019-00344-2, 19 February 2019
A unified theory for brittle and ductile shear mode fracture. Luca Cimbaro, Philosophical Magazine, DOI: 10.1080/14786435.2019.1584413, 11 February 2019
Molecular Simulation of the Adsorption and Diffusion in Cylindrical Nanopores: Effect of Shape and Fluid-Solid Interactions. Harry Cardenas and Erich A. Muller, Molecules 2019, 24(3), 608, February 2019
Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites. Jacek R. Golebiowski, James R. Kermode, Arash A. Mostofi, and Peter D. Haynes, J. Chem. Phys. 149, 224102, December 2018
Coulomb effects on the photoexcited quantum dynamics of electrons in a plasmonic nanosphere. Alexandra Crai, Andreas Pusch, Doris E. Reiter, Lara Roman Castellanos, Tilmann Kuhn and Ortwin Hess,Physical Review B 98, 165411, October 2018
Control of Uniaxial Negative Thermal Expansion in Layered Perovskites by Tuning Layer Thickness. Chris Ablitt, Arash A. Mostofi, Nicholas C. Bristowe, and Mark S. Senn, Front. Chem. 6:455, October 2018
Elastic models of dislocations based on atomistic Kanzaki forces. B. Gurrutxaga-Lerma and J. Verschueren, Phys. Rev. B 98, 134104, 11 October 2018
Instabilities of High Speed Dislocations. J. Verschueren, B. Gurrutxaga-Lerma, D. S. Balint, A. P. Sutton, and D. Dini, Phys. Rev. Lett. 121, 145502, 2 October 2018
Tuning electronic properties of transition-metal dichalcogenides via defect charge. Martik Aghajanian, Arash A. Mostofi and Johannes Lischner, Nature, Scientific Reports 8, 13611, 2018
Theory of electrosorption of water from ionic liquids. Yury A. Budkov, Andrei L. Kolesnikov, Zachary A. H. Goodwin, Mikhail G Kiselev, Alexei A. Kornyshev, Electrochimica Acta Vol 84, pp 346-354, September 2018
Theory of polymer-electrolyte-composite electroactuator sensors with flat or volume-filling electrodes. Zachary A. H. Goodwin and Alexei A. Kornyshev, Soft Matter 14(39) August 2018
Theory of the Double Layer in Water-in-Salt Electrolytes. Michael McEldrew, Zachary A. H. Goodwin, Alexei A. Kornyshev and Martin Z. Bazant, J. Phys. Chem. Lett. 2018, 9, 19, pp 5840-5846, 2018
Mechanisms of reinforcement in polymer nanocomposites. Nicola Molinari, Adrian P Sutton and Arash A Mostofi, Physical Chemistry Chemical Physics, 2018
Nanoparticle organization controls their potency as universal glues for gels. Nicola Molinari and Stefano Angioletti-Uberti, Nano Letters 18, 6, 3530-3537, 2018
Effect of Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: a Molecular Dynamics Study of PEO-LiTFSI, Nicola Molinari, Jonathan P Mailoa, Boris Kozinsky, Chemistry of Materials, 2018
Implicit and explicit host effects on excitons in pentacene derivatives. R.J. Charlton, R.M. Fogarty, S. Bogatko, T.J. Zhuehlsdorff, N.D.M. Hine, M. Heeney, A.P. Horsfield and P. D Haynes, The Journal of Chemical Physics 148, 104108, 2018
Fluorescence enhancement and strong-coupling in faceted plasmonic nanocavities, Nuttawut Kongsuwan, Angela Demetriadou, Rohit Chikkaraddy, Jeremy J. Baumberg and Ortwin Hess, EPJ Appl. Metamat. 2018, 5, 6, 4 June 2018
Theory of microstructured polymer - electrolyte artificial muscles. Zachary A. H. Goodwin, Michael Eikerling, Hartmut Lowen and Alexei A. Kornyshev, Smart Materials and Structure 27(7) May 2018
Evaluation of the path integral for flow through random porous media. Marise J. E. Westbroek, Gil-Arnaud Coche, Peter R. King, and Dimitri D. Vvedensky, Phys. Rev. E 97, 042119, 12 April 2018
Extended patchy ecosystems may increase their total biomass through self-replication, Mustapha Tlidi, Ignacio Bordeu, Marcel G. Clerc, Daniel Escaff, Ecological Indicators 94 (2018) 534-543, February 2018
User's guide to Monte Carlo methods for evaluating path integrals. Marise J. E. Westbroek and Peter R. King, American Journal of Physics Volume 86, Issue 4, 10.119/1.5024926, 2018.
Broadband Tunable THz Absorption with Singular Graphene Metasurfaces. Emanuele Galiffi, John B. Pendry, and Paloma A. Huidobro, ACS Nano 2018, 10.1021/acsnano.7b07951, 11 January 2018.
The role of fullerenes in the environmental stability of polymer:fullerene solar cells. Harrison Ka Hin Lee, Andrew M. Telford, Jason A. Röhr, Mark F. Wyatt, Beth Rice,Jiaying Wu, Alexandre de Castro Maciel, Sachetan M. Tuladhar, Emily Speller, James McGettrick, Justin R. Searle, Sebastian Pont, Trystan Watson, Thomas Kirchartz, James R. Durrant, Wing C. Tsoi, Jenny Nelson and Zhe Li. Energy & Environmental Science, Energy Environ. Sci., 2018, Advance Article, DOI: 10.1039/c7ee02983g, 10January 2018.
A computational exploration of the crystal energy and charge-carrier mobility landscapes of the chiral [6]helicene molecule. Beth Rice, Luc M. LeBlanc, Alberto Otero-de-la-Roza, Matthew J. Fuchter, Erin R. Johnson, Jenny Nelson and Kim E. Jelfs, Nanoscale, 2018, Advance Article, DOI: 10.1039/C7NR08890F, 5 January 2018.
2017
Mapping Nanoscale Hotspots with Single-Molecule Emitters Assembled into Plasmonic Nanocavities Using DNA Orignami, Rohit Chikkaraddy, V. A. Turek, Nuttawut Kongsuwan, Felix Benz, Cloudy Carnegie, Tim van de Goor, Bart de Nijs, Angela Demetriadou, Ortwin Hess, Ulrich F. Keyser and Jeremy J. Baumberg, Nano Lett. 2018, 18, 1, 405–411, 22 November 2017
Compacted dimensions and singular plasmonic surfaces, J. B. Pendry, Paloma Arroyo Huidobro, Yu Luo, Emanuele Galiffi, Science 358 (6365), 915-917, 17 November 2017.
The origin of uniaxial negative thermal expansion in layered perovskites. Chris Abiltt, Sarah Craddock, Mark S. Senn, Arash A. Mostofi, and Nicholas C. Bristowe, npj Computational Materials 3, Article number: 44 (2017), October 2017
Suppressed Quenching and Strong-Coupling of Purcell-Enhanced Single-Molecule Emission in Plasmonic Nanocavities, Nuttawut Kongsuwan, Angela Demetriadou, Rohit Chikkaraddy, Felix Benz, Vladimir A. Turek, Ulrich F. Keyser, Jeremy J.Baumberg and Ortwin Hess, S Photonics 2018, 5, 1, 186–191, 18 October 2017
Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality, Ying Yang, Beth Rice, Xingyuan Shi, Jochen R. Brandt, Rosenildo Correa da Costa, Gordon J. Hedley, Detlef-M. Smilgies, Jarvist M. Frost, Ifor. D. W. Samuel, Alberto Otero-de-la-Roza, Erin R. Johnson, Kim E. Jelfs, Jenny Nelson, Alasdair J. Campbell, and Matthew J. Fuchter, ACS Nano 2017, 11, 8329−8338, 2017
Impact of Aggregation on the Photochemistry of Fullerene Films: Correlating Stability to Triplet Exciton Kinetics, Emily M. Speller, James D. McGettrick, Beth Rice, Andrew M. Telford, Harrison K. H. Lee, Ching-Hong Tan, Catherine S. De Castro, Matthew L. Davies, Trystan M. Watson, Jenny Nelson,§ James R. Durrant, Zhe Li, and Wing C. Tsoi, ACS Appl. Mater. Interfaces 2017, 9, 22739−22747, 2017
Non-local model for diffusion-mediated dislocation climb and cavity growth, I. Rovelli, S. L. Dudarev, A. P. Sutton, Volume 103, Pages 121-141, June 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
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, 23 January 2017
Mean-Field Theory of Electrical Double Layer in Ionic Liquids with Account of Short-Range Correlations, Zachary A.H. Goodwin, Guang Feng, Alexei A. Kornyshev, Electrochimica Acta 225: 190-197, January 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 12330–12336, April 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., 2016, 138 (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, 155426, 21 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. Swinburne, Phys. 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), 064108, February 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
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
