The research discussed in these publications was supported by the Imperial College London High Performance Computing (HPC) facilities.



  • A. Meija, C. Herdes and E. A. Muller, 2014, Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation, Ind. Eng. Chem. Res. Article ASAP DOI
  • M. W. D. Cooper, M. J. D. Rushton and R. W. Grimes, 2014, A many-body potential approach to modelling the thermomechanical properties of actinide oxides, J. Phys.: Condes. Matter, 26(10), 105401
  • S. Naseem, S. A. Serapian, A. Toscani, A. J. P. White, G. Hogarth and J. D. E. T. Wilton-Ely, 2014, Ring-Closing Metathesis and Nanoparticle Formation Based on Diallyldithiocarbamate Complexes of Gold(I): Synthetic, Structural, and Computational Studies, Inorg. Chem. Article ASAP DOI
  • Y. Zhao, J. K. Marzinek, P. J. Bond, L. Chen, Q. Li, A. Mantalaris, E. N. Pistikopoulos, M. G. Noro, L. Han and G. Lian, 2014, A Study on Fe²+-α-Helical-Rich Keratin Complex Formation Using Isothermal Titration Calorimetry and Molecular Dynamics Simulation, J. Pharm. Sci. ASAP DOI
  • L. M. Thompson, A. Lasoroski, P. M. Champion, J. T. Sage, M. J. Frisch, J. J. van Thor and M. J. Bearpark, 2014, Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment, J. Chem. Theory Comput. Article ASAP DOI
  • S. T. Murphy, E. E. Jay and R. W. Grimes, 2014, Pipe diffusion at dislocations in U02 , J. Nuc. Mater., In Press DOI
  • D. Xiao, F. Fang, A. G. Buchan, C. C. Pain, I. M. Navon, J. Du and G. Hu, 2014, Non-linear model reducation for the Navier-Stokes equations using residual DEIM method, J. Comp. Phys., In Press DOI
  • F. Bresme and J. Armstrong, 2014, Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulatons, J. Chem. Phys. 140,016102 DOI
  • C. D. Cantwell, S. Yakovlev, R. M. Kirby, N. S. Peters and S. J. Sherwin, 2014, High-order spectral/hp element discretisation for reaction-diffusion problems on surfaces: Application to cardiac electrophysiology, J. Comp. Phys., 257(A), 813-829 DOI


  • J. McCaughan, S. Iglauer and F. Bresme, 2013, Molecular Dynamics Simulation of Water/CO2-quartz Interfacial Properties: Application to Subsurface Gas Injection, Energy Procedia, 37, 5387-5402 DOI
  • M. Brisson, J-F. Laprise, M. Drolet, N. Van de Velde, E. L. Franco, E. V. Kliewer, G. Ogilvie, S. L. Deeks and M-C. Boily, 2013, Comparative cost-effectiveness of the quadrivalent and bivalent human papillomavirus vaccines: A transmission-dynamic modelling study, Vaccine, 31(37), 3863-3871 DOI
  • D. Katsikadakos, C.-W. Zhou, J. M. Simmie, H. J. Curran, P. A. Hunt, Y. Hardalupas and A. M. K. P. Taylor, 2013, Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm, MultiWell and Variflex, Proc. Combust. Inst., 34(1), 483-491 DOI
  • M. W. D. Cooper, D. J. Gregg, Y. Zhang, G. J. Thorogood, G. R. Lumpkin, R. W. Grimes and S. C. Middleburgh, 2013, Formation of (Cr, AI)UO4 from doped UO2 and its influence on partition of soluble fission products, J. Nuc. Mater., 443:1-3, 236-241 DOI
  • M. W. D. Cooper, S. C. Middleburgh and R. W. Grimes, 2013, Swelling due to the partition of soluble fission products between the grey phase and uranium dioxide, Prog. Nucl. Energy, Available Online DOI
  • F. Bresme and F. Römer, 2013, Heat transport in liquid water at extreme pressures: A non equilibrium molecular dynamics study, J. Mol. Liq., 185, 1-7 DOI
  • S. T. Murphy, M. J. D. Rushton and R. W. Grimes, 2013, A comparison of empirical potential models for the simulation of dislocations in uranium dioxide, Prog. Nuc. Energy, Available Online DOI
  • M. W. D. Cooper, S. C. Middleburgh and R. W. Grimes, 2013, Partition of soluble fission products between the grey phase, ZrO2 and uranium dioxide, J. Nuc. Mater., 438:1-3, 238-245 DOI
  • D. Xiao, F. Fang, J. Du, C. C. Pain, I. M. Navon, A. G. Buchan, A. H. ElSheikh and G. Hu, 2013, Non-linear Petrov-Galerkin methods for reduced order modelling of the Navier-Stokes equations using a mixed finite element pair, Comput. Methods in Appli. M., 255, 147 DOI
  • J. Du, F. Fang, C. C. Pain, I. M. Navon, J. Zhu and D. A. ham, 2013, POD reduced-order unstructured mesh modeling applied to 2D and 3D fluid flow, Comp. Mathe. Appl., 65(3), 362-379 DOI
  • F. Fang, C. C. Pain, I. M. Navon, D. G. Cacuci and X. Chen, 2013, The independent set peturbation method for efficient computation of sensitivites with applications to data assimilation and a finite element shalow water model, Comp. Fluids, 76, 33-49 DOI
  • F. Fan, C. C. Pain, I. M. Navon, A. H. Elsheikh, J. Du and D. Xiao, 2013, Non-linear Petrov-Galerkin methods for reduced order hyperbolic equations and discontinuous finite element methods, J. Comp. Phys., 234, 540-559 DOI


  • S. Shaik, D. Danovich, W. Wu, P. Shu, H. S. Rzepa and P. C. Hiberty, 2012, Quadruple bonding in C2 and analogous eight-valence electron species, Nat. Chem. 4, 195-200 DOI
  • J. L. Arbour, H. S. Rzepa, L. A. Adrio, E. M. Barreiro, P. G. Pringle and K. K. (Mimi) Hii, 2012, Silver-catalysed enantioselective additions of O-H and N-H to C=C bonds: Non-covalent interactions in stereoselective processes, Chem. Euro. J., 18(36), 11317-11324 DOI
  • D. C. Braddock, D. Roy, D. Lenoir, E. Moore, H. S. Rzepa, J. I-Chia Wu and P. von R. Schleyer, 2012, Verification of Stereospecific Dyotropic Racemisation of Enantiopure d and I-1, 2 Dibromo-1, 2-diphenylethane in Non-polar Media, Chem. Comm., 48, 8941-8945 DOI
  • K. Leszczynska, K. Abersfelder, M. Majumdar, B. Neumann, H.-G. Stammler, H. S. Rzepa, P. Jutzi and D. Scheschkewitz, 2012, The CP*Si+ Cation as a Stoichiometric Source of Silicon, Chem. Comm. 48, 7820-7822 DOI
  • A. P. Buchard, F. Jutz, F. M. R. Kember, H. S. Rzepa and C. K. Williams, 2012, Experimental and Computational Investigation of the Mechanism of Carbon Dioxide/Cyclohexene Oxide Copolymerization Using A Dizinc Catalyst, Macromolecules, 45(17), 6781-6795 DOI
  • D. J. Weir, R. Monaco and R. J. Rivers, 2012, Defect Formation in Superconducting Rings: External Fields and Finite-Size Effect, JLTP, 171:5-6, 788-796 DOI
  • A. Rajantile and D. J. Weir, 2012, Nonpertubative study of the 't Hooft-Polyakov monopole form factors, Phys. Rev. D, 85, 025004.
  • C. M. Bender and D. J. Weir, 2012, PT phase transition in multidimensional quantum systems, J. Phys. A: Math. Theor., 45, 425303 DOI
  • F. Deschler, D. Riedel, B. Ecker, E. von Hauff, E. Da Como and R. C. I. MacKenzie, 2012, Increasing organic solar cell efficiency with polymer interlayers, Phys. Chem. Chem. Phys. 15, 1764-769 DOI
  • R. E. Voskobinikov, G. R. Lumpkin and S. C. Middleburgh, 2012, Preferential formation of AI self-interstitial defects in y-TiAI under irradiation, Intermetallics, 32, 230-232 DOI
  • J. A. Dahan, A. S. Morgans and S. Lardeu, 2012, Feedback control for form-drag reduction on a bluff body with a blunt travelling edge, J. Fluid Mech., 704, 360-387 DOI
  • A. Vire et al., 2012, Modelling of fluid-solid interactions using an adaptive-mesh fluid model coupled with a combined finite-discrete element model, Ocean Dyn., 62, 1487-1501 DOI


  • N. G. Pavlidis, D. K. Tasoulis, N. M. Adams and D. J. Hand, 2011, λ=-Perceptron: An adaptive classifer for data streams, Patt. Recog., 44, 78-96 DOI
  • L. M. Liborio, C. L. Bailey, G. Mallia, S. Tomic and N. M. Harrison, 2011, Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAIS2, J. Appl. Phys., 109, 23519 DOI
  • M. R. Crittall, H. S. Rzepa and D. R. Carbery, 2011, Design, Synthesis and Evaluation of a Helicenoidal DMAP Lewis Base Catalyst, Org. Lett., 13(5) 1250-1253 DOI
  • K. Abersfelder, A. J. P. White, J. F. Berger, H. S. Rzepa and D. Scheschkewitz, 2011, A Stable Derivative of the Global Minimum on the Si6H6 Potential Energy Surface, Agnew. Chemie., 50, 7936-1939 DOI
  • F. Cherblanc, Y.-P. Lo, E. De Gussern, L. Alcazar-Fuoll, E. Bignell, Y. He, N. Chapman-Rothe, P. Bultinck, W. A. Herrebout, R. Brown, H. S. Rzepa and M. J. Fuchter, 2011, On the determination of the stereochemistry of semi-synthetic natural product analogues using chiroptical spectroscopy: Desulfurization of epidithiodioxopiperazine fungal metabolites, Euro, Chem. J., 17(42), 11868-11875 DOI
  • H. R. Hiester, M. D. Piggott and P. A. Allison, 2011, The impact of mesh adaptivity on the gravity current front speed in a two-dimensional lock-exchange, Ocean Modell., 38:1-2, 1-21 DOI
  • P. E. Farrell, 2011, The addition of fields on different meshes, J. Comp. Phys. 230(9), 3265-3269 DOI
  • D. R. I. Davies, C. R. Wilson and S. C. Kramer, 2011, Fluidity: A fully unstructured anistropic adaptive mesh computational modeling framework for geodynamics, Geochem. Geophys. Geosys., 12(6) DOI
  • M. J. Harvey and G. De Fabritis, 2011, Swan: A tool for porting CUSA programs to OpenCL, Comp. Phys. Commun. 182(4), 1093-1099 DOI
  • R. C. I MacKenzie, T. Kirchartz, G. F. A. Dibb and J. Nelson, 2011, Modeling Nongeminate Recombination in P3HT: PCBM Solar Cells, J. Phys. Chem. C, 115, 9806D9813 DOI
  • S. C. Middleburgh, D. C. Parfitt, P. R. Blair and R. W. Grimes, 2011, Atomic Scale Modeling of Point Defects in Zirconium Diboride, J. Am. Ceram. Soc., 94(7), 2225-2229 DOI