Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 2715 | 2015 |

An adaptive variational algorithm for exact molecular simulations on a quantum computer HR Grimsley, SE Economou, E Barnes, NJ Mayhall Nature communications 10 (1), 3007, 2019 | 546 | 2019 |

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 084801, 2021 | 296 | 2021 |

qubit-adapt-vqe: An adaptive algorithm for constructing hardware-efficient ansätze on a quantum processor HL Tang, VO Shkolnikov, GS Barron, HR Grimsley, NJ Mayhall, E Barnes, ... PRX Quantum 2 (2), 020310, 2021 | 217 | 2021 |

Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials NJ Mayhall, K Raghavachari Journal of chemical theory and computation 7 (5), 1336-1343, 2011 | 173 | 2011 |

Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm BT Gard, L Zhu, GS Barron, NJ Mayhall, SE Economou, E Barnes npj Quantum Information 6 (1), 10, 2020 | 145 | 2020 |

Is the trotterized uccsd ansatz chemically well-defined? HR Grimsley, D Claudino, SE Economou, E Barnes, NJ Mayhall Journal of chemical theory and computation 16 (1), 1-6, 2019 | 118 | 2019 |

Many-overlapping-body (MOB) expansion: A generalized many body expansion for nondisjoint monomers in molecular fragmentation calculations of covalent molecules NJ Mayhall, K Raghavachari Journal of chemical theory and computation 8 (8), 2669-2675, 2012 | 113 | 2012 |

Adaptive quantum approximate optimization algorithm for solving combinatorial problems on a quantum computer L Zhu, HL Tang, GS Barron, FA Calderon-Vargas, NJ Mayhall, E Barnes, ... Physical Review Research 4 (3), 033029, 2022 | 76 | 2022 |

Investigation of Gaussian4 theory for transition metal thermochemistry NJ Mayhall, K Raghavachari, PC Redfern, LA Curtiss The Journal of Physical Chemistry A 113 (17), 5170-5175, 2009 | 66 | 2009 |

Computational quantum chemistry for multiple-site Heisenberg spin couplings made simple: Still only one spin–flip required NJ Mayhall, M Head-Gordon The journal of physical chemistry letters 6 (10), 1982-1988, 2015 | 57 | 2015 |

A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-*n*SF for Excited States and Strong CorrelationsNJ Mayhall, M Goldey, M Head-Gordon Journal of chemical theory and computation 10 (2), 589-599, 2014 | 53 | 2014 |

Unusual products observed in gas-phase and reactions DW Rothgeb, E Hossain, AT Kuo, JL Troyer, CC Jarrold, NJ Mayhall, ... The Journal of chemical physics 130 (12), 124314, 2009 | 48 | 2009 |

Automatic partition of orbital spaces based on singular value decomposition in the context of embedding theories D Claudino, NJ Mayhall Journal of Chemical Theory and Computation 15 (2), 1053-1064, 2019 | 46 | 2019 |

Water reactivity with tungsten oxides: production and kinetic traps NJ Mayhall, DW Rothgeb, E Hossain, CC Jarrold, K Raghavachari The Journal of chemical physics 131 (14), 144302, 2009 | 46 | 2009 |

Electronic structures of and determined by anion photoelectron spectroscopy and DFT calculations NJ Mayhall, DW Rothgeb, E Hossain, K Raghavachari, CC Jarrold The Journal of chemical physics 130 (12), 124313, 2009 | 42 | 2009 |

Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules NJ Mayhall, PR Horn, EJ Sundstrom, M Head-Gordon Physical Chemistry Chemical Physics 16 (41), 22694-22705, 2014 | 40 | 2014 |

Properties of metal oxide clusters in non-traditional oxidation states JE Mann, NJ Mayhall, CC Jarrold Chemical Physics Letters 525, 1-12, 2012 | 39 | 2012 |

ONIOM-based QM: QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients NJ Mayhall, K Raghavachari, HP Hratchian The Journal of chemical physics 132 (11), 114107, 2010 | 38 | 2010 |

Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required NJ Mayhall, M Head-Gordon The Journal of chemical physics 141 (13), 134111, 2014 | 37 | 2014 |