| Stable prenucleation mineral clusters are liquid-like ionic-polymers R Demichelis, P Raiteri, J Gale, D Quigley, D Gebauer Nature Communications 2, 590, 2011 | 374 | 2011 |
| Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution: A new model for the calcite− Water interface P Raiteri, JD Gale, D Quigley, PM Rodger The Journal of Physical Chemistry C 114 (13), 5997-6010, 2010 | 223 | 2010 |
| Gas hydrate nucleation and cage formation at a water/methane interface RW Hawtin, D Quigley, PM Rodger Physical Chemistry Chemical Physics 10 (32), 4853-4864, 2008 | 180 | 2008 |
| Metadynamics simulations of ice nucleation and growth D Quigley, PM Rodger The Journal of chemical physics 128 (15), 154518, 2008 | 141 | 2008 |
| Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature methods 16 (8), 670-673, 2019 | 122 | 2019 |
| Computational techniques at the organic− inorganic interface in biomineralization JH Harding, DM Duffy, ML Sushko, PM Rodger, D Quigley, JA Elliott Chemical reviews 108 (11), 4823-4854, 2008 | 122 | 2008 |
| Langevin dynamics in constant pressure extended systems D Quigley, MIJ Probert The Journal of chemical physics 120 (24), 11432-11441, 2004 | 122 | 2004 |
| Structural control of crystal nuclei by an eggshell protein CL Freeman, JH Harding, D Quigley, PM Rodger Angewandte Chemie International Edition 49 (30), 5135-5137, 2010 | 107 | 2010 |
| Nucleation of NaCl from aqueous solution: critical sizes, ion-attachment kinetics, and rates NER Zimmermann, B Vorselaars, D Quigley, B Peters Journal of the American Chemical Society 137 (41), 13352–13361, 2015 | 101 | 2015 |
| Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization D Quigley, PM Rodger The Journal of chemical physics 128 (22), 221101, 2008 | 91 | 2008 |
| Exploring the influence of organic species on pre-and post-nucleation calcium carbonate P Raiteri, R Demichelis, JD Gale, M Kellermeier, D Gebauer, D Quigley, ... Faraday Discussions, 2012 | 68 | 2012 |
| Simulations of ovocleidin-17 binding to calcite surfaces and its implications for eggshell formation CL Freeman, JH Harding, D Quigley, PM Rodger The Journal of Physical Chemistry C 115 (16), 8175-8183, 2011 | 65 | 2011 |
| Sampling the structure of calcium carbonate nanoparticles with metadynamics D Quigley, CL Freeman, JH Harding, PM Rodger The Journal of chemical physics 134 (4), 044703, 2011 | 55 | 2011 |
| Metadynamics simulations of calcite crystallization on self-assembled monolayers D Quigley, PM Rodger, CL Freeman, JH Harding, DM Duffy The Journal of chemical physics 131 (9), 094703, 2009 | 49 | 2009 |
| A metadynamics-based approach to sampling crystallisation events D Quigley, PM Rodger Molecular Simulation 35 (7), 613-623, 2009 | 45 | 2009 |
| Communication: On the stability of ice 0, ice i, and Ih D Quigley, D Alfč, B Slater The Journal of chemical physics 141 (16), 161102, 2014 | 40 | 2014 |
| Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated inside Ultra-Narrow, Single-Walled Carbon Nanotubes PVC Medeiros, S Marks, JM Wynn, A Vasylenko, QM Ramasse, D Quigley, ... ACS Nano, 2017 | 38 | 2017 |
| Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene AJ Marsden, P Brommer, JJ Mudd, MA Dyson, R Cook, M Asensio, J Avila, ... Nano Research 8 (8), 2620-2635, 2015 | 30 | 2015 |
| NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates NER Zimmermann, B Vorselaars, JR Espinosa, D Quigley, WR Smith, ... The Journal of chemical physics 148 (22), 222838, 2018 | 29 | 2018 |
| Communication: Thermodynamics of stacking disorder in ice nuclei D Quigley The Journal of chemical physics 141 (12), 121101, 2014 | 29 | 2014 |
John H HardingProfessor of Materials Simulation, University of SheffieldVerified email at sheffield.ac.uk
