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 | 122 | 2020 |

Minimal parameter implicit solvent model for ab initio electronic-structure calculations J Dziedzic, HH Helal, CK Skylaris, AA Mostofi, MC Payne Europhysics Letters 95 (4), 43001, 2011 | 106 | 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), 2011 | 92 | 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 | 83 | 2016 |

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), 2016 | 56 | 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 | 55 | 2013 |

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 | 49 | 2014 |

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 | 42 | 2018 |

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 | 39 | 2016 |

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 | 38 | 2017 |

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), 2013 | 38 | 2013 |

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory V Vitale, J Dziedzic, A Albaugh, A Niklasson, T Head-Gordon, CK Skylaris The Journal of chemical physics 146 (12), 2017 | 31 | 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, A Niklasson, T Head-Gordon, CK Skylaris The Journal of chemical physics 146 (12), 2017 | 31 | 2017 |

The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields? RT Bradshaw, J Dziedzic, CK Skylaris, JW Essex Journal of chemical information and modeling 60 (6), 3131-3144, 2020 | 29 | 2020 |

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 | 27 | 2017 |

Mutually polarizable QM/MM model with in situ optimized localized basis functions J Dziedzic, T Head-Gordon, M Head-Gordon, CK Skylaris The Journal of Chemical Physics 150 (7), 2019 | 26 | 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 | 22 | 2016 |

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 | 21 | 2015 |

Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory J Dziedzic, A Bhandari, L Anton, C Peng, JC Womack, M Famili, D Kramer, ... The Journal of Physical Chemistry C 124 (14), 7860-7872, 2020 | 20 | 2020 |

Mechanism of Li nucleation at graphite anodes and mitigation strategies C Peng, A Bhandari, J Dziedzic, JR Owen, CK Skylaris, D Kramer Journal of Materials Chemistry A 9 (31), 16798-16804, 2021 | 14 | 2021 |