How important is orbital choice in single-determinant diffusion quantum Monte Carlo calculations? MC Per, KA Walker, SP Russo Journal of Chemical Theory and Computation 8, 2255-2259, 2012 | 30 | 2012 |

Delocalized oxygen as the origin of two-level defects in Josephson junctions TC DuBois, MC Per, SP Russo, JH Cole Physical review letters 110 (7), 077002, 2013 | 29 | 2013 |

Anisotropic intracule densities and electron correlation in : A quantum Monte Carlo study MC Per, SP Russo, IK Snook The Journal of chemical physics 130 (13), 134103, 2009 | 26 | 2009 |

Electron-nucleus cusp correction and forces in quantum Monte Carlo MC Per, SP Russo, IK Snook The Journal of chemical physics 128 (11), 114106, 2008 | 26 | 2008 |

Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon DW Drumm, A Budi, MC Per, SP Russo, LCL Hollenberg Nanoscale research letters 8 (1), 111, 2013 | 25 | 2013 |

Ab initio electronic properties of monolayer phosphorus nanowires in silicon DW Drumm, JS Smith, MC Per, A Budi, LCL Hollenberg, SP Russo Physical review letters 110 (12), 126802, 2013 | 18 | 2013 |

Quantum Monte Carlo calculations of the potential energy curve of the helium dimer R Springall, MC Per, SP Russo, IK Snook The Journal of chemical physics 128 (11), 114308, 2008 | 16 | 2008 |

Size and shape dependent deprotonation potential and proton affinity of nanodiamond AS Barnard, MC Per Nanotechnology 25 (44), 445702, 2014 | 15 | 2014 |

Ab initio thermodynamics calculation of the relative concentration of NV− and NV 0 defects in diamond BT Webber, MC Per, DW Drumm, LCL Hollenberg, SP Russo Physical Review B 85 (1), 014102, 2012 | 14 | 2012 |

Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo MC Per, DM Cleland The Journal of chemical physics 146 (16), 164101, 2017 | 13 | 2017 |

Impact of distributions and mixtures on the charge transfer properties of graphene nanoflakes H Shi, RJ Rees, MC Per, AS Barnard Nanoscale 7 (5), 1864-1871, 2015 | 13 | 2015 |

Electronic properties of multiple adjacent δ-doped Si: P layers: the approach to monolayer confinement A Budi, DW Drumm, MC Per, A Tregonning, SP Russo, LCL Hollenberg Physical Review B 86 (16), 165123, 2012 | 13 | 2012 |

Molecular ionization and deprotonation energies as indicators of functional coating performance M Breedon, MC Per, IS Cole, AS Barnard Journal of Materials Chemistry A 2 (39), 16660-16668, 2014 | 12 | 2014 |

Some comments on the DFT+ D method IK Snook, MC Per, A Seyed-Razavi, SP Russo Chemical Physics Letters 480 (4-6), 327-329, 2009 | 12 | 2009 |

Thermodynamic stability of neutral Xe defects in diamond DW Drumm, MC Per, SP Russo, LCL Hollenberg Physical Review B 82 (5), 054102, 2010 | 11 | 2010 |

Ab initio calculation of energy levels for phosphorus donors in silicon JS Smith, A Budi, MC Per, N Vogt, DW Drumm, LCL Hollenberg, JH Cole, ... Scientific reports 7 (1), 1-11, 2017 | 10 | 2017 |

Efficient calculation of unbiased expectation values in diffusion quantum Monte Carlo MC Per, IK Snook, SP Russo Physical Review B 86 (20), 201107, 2012 | 10 | 2012 |

Efficient protocol for quantum M onte C arlo calculations of hydrogen abstraction barriers: Application to methanol ET Swann, ML Coote, AS Barnard, MC Per International Journal of Quantum Chemistry 117 (9), e25361, 2017 | 9 | 2017 |

An analysis of the correlation energy contribution to the interaction energy of inert gas dimers I Snook, MC Per, SP Russo The Journal of chemical physics 129 (16), 164109, 2008 | 9 | 2008 |

Performance of quantum Monte Carlo for calculating molecular bond lengths DM Cleland, MC Per The Journal of chemical physics 144 (12), 124108, 2016 | 8 | 2016 |