Minimal parameter implicit solvent model for ab initio electronic-structure calculations J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne EPL (Europhysics Letters) 95 (4), 43001, 2011 | 81 | 2011 |

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory NDM Hine, J Dziedzic, PD Haynes, CK Skylaris The Journal of chemical physics 135 (20), 204103, 2011 | 69 | 2011 |

Advanced Potential Energy Surfaces for Molecular Simulation A Albaugh, HA Boateng, RT Bradshaw, ON Demerdash, J Dziedzic, ... The Journal of Physical Chemistry B 120 (37), 9811-9832, 2016 | 61 | 2016 |

Large‐scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein J Dziedzic, SJ Fox, T Fox, CS Tautermann, CK Skylaris International Journal of Quantum Chemistry 113 (6), 771-785, 2013 | 41 | 2013 |

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field J Dziedzic, Y Mao, Y Shao, J Ponder, T Head-Gordon, M Head-Gordon, ... The Journal of Chemical Physics 145 (12), 124106, 2016 | 36 | 2016 |

Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site SJ Fox, J Dziedzic, T Fox, CS Tautermann, CK Skylaris Proteins: Structure, Function, and Bioinformatics 82 (12), 3335-3346, 2014 | 34 | 2014 |

Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions J Dziedzic, Q Hill, CK Skylaris The Journal of chemical physics 139 (21), 214103, 2013 | 31 | 2013 |

DL_MG: A parallel multigrid Poisson and Poisson-Boltzmann solver for electronic structure calculations in vacuum and solution. JC Womack, L Anton, J Dziedzic, PJ Hasnip, MIJ Probert, CK Skylaris Journal of chemical theory and computation, 2018 | 22 | 2018 |

Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis Y Mao, Y Shao, J Dziedzic, CK Skylaris, T Head-Gordon, M Head-Gordon Journal of Chemical Theory and Computation 13 (5), 1963-1979, 2017 | 20 | 2017 |

The potential of imogolite nanotubes as (co-) photocatalysts: a linear-scaling density functional theory study E Poli, JD Elliott, LE Ratcliff, L Andrinopoulos, J Dziedzic, NDM Hine, ... Journal of Physics: Condensed Matter 28 (7), 074003, 2016 | 20 | 2016 |

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory V Vitale, J Dziedzic, A Albaugh, AMN Niklasson, T Head-Gordon, ... The Journal of chemical physics 146 (12), 124115, 2017 | 16 | 2017 |

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory V Vitale, J Dziedzic, A Albaugh, AMN Niklasson, T Head-Gordon, ... The Journal of Chemical Physics 146 (12), 124115, 2017 | 16 | 2017 |

Mutually polarizable QM/MM model with **in situ** optimized localized basis functionsJ Dziedzic, T Head-Gordon, M Head-Gordon, CK Skylaris The Journal of Chemical Physics 150 (7), 074103, 2019 | 14 | 2019 |

Structure and properties of liquid Al–Cu alloys: Empirical potentials compared J Dziedzic, S Winczewski, J Rybicki Computational Materials Science 114, 219-232, 2016 | 14 | 2016 |

Chemically Selective Alternatives to Photoferroelectrics for Polarization‐Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes JD Elliott, E Poli, I Scivetti, LE Ratcliff, L Andrinopoulos, J Dziedzic, ... Advanced Science 4 (2), 1600153, 2017 | 12 | 2017 |

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP V Vitale, J Dziedzic, SMM Dubois, H Fangohr, CK Skylaris Journal of chemical theory and computation 11 (7), 3321-3332, 2015 | 11 | 2015 |

Hybrid quantum-classical approach for atomistic simulation of metallic systems J Dziedzic, M Bobrowski, J Rybicki Physical Review B 83 (22), 224114, 2011 | 11 | 2011 |

A highly-efficient technique for evaluating bond-orientational order parameters S Winczewski, J Dziedzic, J Rybicki Computer Physics Communications 198, 128-138, 2016 | 9 | 2016 |

The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of Chemical Physics 152 (17), 174111, 2020 | 8 | 2020 |

Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics G Boschetto, HT Xue, J Dziedzic, M Krompiec, CK Skylaris The Journal of Physical Chemistry C 121 (5), 2529-2538, 2017 | 8 | 2017 |