| Novel potentials for modelling defect formation and oxygen vacancy migration in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 pyrochlores DSD Gunn, NL Allan, H Foxhall, JH Harding, JA Purton, W Smith, ... Journal of Materials Chemistry 22 (11), 4675-4680, 2012 | 49 | 2012 |
| Single-crystal adsorption calorimetry and density functional theory of CO chemisorption on fcc Co {110} K Liao, V Fiorin, DSD Gunn, SJ Jenkins, DA King Physical Chemistry Chemical Physics 15 (11), 4059-4065, 2013 | 27 | 2013 |
| Adaptive kinetic Monte Carlo simulation of solid oxide fuel cell components DSD Gunn, NL Allan, JA Purton Journal of Materials Chemistry A 2 (33), 13407-13414, 2014 | 25 | 2014 |
| Simulations of doped CeO2 at finite dopant concentrations JA Purton, NL Allan, DSD Gunn Solid State Ionics 299, 32-37, 2017 | 23 | 2017 |
| Growth of nano-domains in Gd–CeO 2 mixtures: hybrid Monte Carlo simulations JA Purton, A Archer, NL Allan, DSD Gunn Journal of Materials Chemistry A 4 (12), 4592-4602, 2016 | 23 | 2016 |
| Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of Semiconductors JM Skelton, DSD Gunn, S Metz, SC Parker Journal of chemical theory and computation 16 (6), 3543-3557, 2020 | 22 | 2020 |
| Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach J Gavartin, M Sarwar, D Papageorgopoulos, D Gunn, S Garcia, A Perlov, ... ECS Transactions 25 (1), 1335, 2009 | 22 | 2009 |
| Multiscale QM/MM modelling of catalytic systems with ChemShell Y Lu, K Sen, C Yong, DSD Gunn, JA Purton, J Guan, A Desmoutier, ... Physical Chemistry Chemical Physics 25 (33), 21816-21835, 2023 | 14 | 2023 |
| Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization A Archer, HR Foxhall, NL Allan, DSD Gunn, JH Harding, IT Todorov, ... Journal of Physics: Condensed Matter 26 (48), 485011, 2014 | 14 | 2014 |
| Thermodynamics, Electronic Structure, and Vibrational Properties of Snn(S1–xSex)m Solid Solutions for Energy Applications DSD Gunn, JM Skelton, LA Burton, S Metz, SC Parker Chemistry of Materials 31 (10), 3672-3685, 2019 | 13 | 2019 |
| Monte Carlo simulations of gadolinium doped ceria surfaces DSD Gunn, JA Purton, S Metz Solid State Ionics 324, 128-137, 2018 | 12 | 2018 |
| Adsorbate modification of the structural, electronic, and magnetic properties of ferromagnetic fcc {110} surfaces DSD Gunn, SJ Jenkins Physical Review B 83 (11), 115403, 2011 | 8 | 2011 |
| Chemically selective modification of spin polarization in ultrathin ferromagnetic films: Microscopic theory and macroscopic experiment KP Kopper, D Küpper, R Reeve, T Mitrelias, DSD Gunn, SJ Jenkins Physical Review B 80 (5), 052406, 2009 | 8 | 2009 |
| Adsorbate influence on the coercive field of ultrathin Co/Cu {110} DSD Gunn, D Küpper, SJ Jenkins, JAC Bland Surface Science 603 (6), L45-L48, 2009 | 6 | 2009 |
| Multiple cascade radiation damage simulations of pyrochlore A Archer, HR Foxhall, NL Allan, JRW Shearer, DSD Gunn, JH Harding, ... Molecular Simulation 47 (2-3), 273-283, 2021 | 3 | 2021 |
| Phase Behavior of Alkyl Ethoxylate Surfactants in a Dissipative Particle Dynamics Model RL Anderson, DSD Gunn, T Taddese, E Lavagnini, PB Warren, DJ Bray The Journal of Physical Chemistry B 127 (7), 1674-1687, 2023 | 1 | 2023 |
| Parallelisation of the adaptive kinetic Monte Carlo code, DL_AKMC DSD Gunn, JA Purton | | 2013 |
| Simulating Radiation-Induced Defect Formation in Pyrochlores DSD Gunn, JA Purton, IT Todorov MRS Online Proceedings Library (OPL) 1514, 15-20, 2013 | | 2013 |
| Adsorbate influences on ferromagnetic surfaces DSD Gunn University of Cambridge, 2010 | | 2010 |
| Exploring Fuel Cell Cathode Materials with Ab Initio High Throughput Calculations J Gavartin, M Sarwar, D Papageorgopoulos, D Gunn, S Garcia, A Perlov, ... ECS Meeting Abstracts, 1034, 2009 | | 2009 |
