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 | 2980 | 2015 |

The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1363 | 2014 |

Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory T Helgaker, M Watson, NC Handy The Journal of Chemical Physics 113 (21), 9402-9409, 2000 | 428 | 2000 |

Wiley Interdiscip K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Rev.: Comput. Mol. Sci 4 (3), 269-284, 2014 | 205* | 2014 |

*N*-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer …S Guo, MA Watson, W Hu, Q Sun, GKL Chan Journal of chemical theory and computation 12 (4), 1583-1591, 2016 | 178 | 2016 |

Automated transition state search and its application to diverse types of organic reactions LD Jacobson, AD Bochevarov, MA Watson, TF Hughes, D Rinaldo, ... Journal of chemical theory and computation 13 (11), 5780-5797, 2017 | 141 | 2017 |

Multiconformation, Density Functional Theory-Based p*K*_{a} Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional GroupsAD Bochevarov, MA Watson, JR Greenwood, DM Philipp Journal of chemical theory and computation 12 (12), 6001-6019, 2016 | 128 | 2016 |

An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, S Tokura, T Sato, MA Watson, K Hirao The Journal of chemical physics 127 (15), 154109, 2007 | 128 | 2007 |

Density functional calculations, using Slater basis sets, with exact exchange MA Watson, NC Handy, AJ Cohen The Journal of chemical physics 119 (13), 6475-6481, 2003 | 104 | 2003 |

Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed precision matrix multiplication library R Olivares-Amaya, MA Watson, RG Edgar, L Vogt, Y Shao, ... Journal of chemical theory and computation 6 (1), 135-144, 2009 | 102 | 2009 |

Excited states of butadiene to chemical accuracy: Reconciling theory and experiment MA Watson, GKL Chan Journal of chemical theory and computation 8 (11), 4013-4018, 2012 | 92 | 2012 |

Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, MA Watson, A Nakata, K Hirao The Journal of chemical physics 129 (18), 184113, 2008 | 92 | 2008 |

Failure of conventional density functionals for the prediction of molecular crystal polymorphism: a Quantum Monte Carlo Study K Hongo, MA Watson, RS Sánchez-Carrera, T Iitaka, A Aspuru-Guzik The Journal of Physical Chemistry Letters 1 (12), 1789-1794, 2010 | 80 | 2010 |

Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals JW Song, MA Watson, H Sekino, K Hirao The Journal of chemical physics 129 (2), 024117, 2008 | 80 | 2008 |

Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems MA Watson, P Sałek, P Macak, T Helgaker The Journal of chemical physics 121 (7), 2915-2931, 2004 | 67 | 2004 |

Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014) K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Google Scholar, 0 | 65 | |

Accelerating correlated quantum chemistry calculations using graphical processing units M Watson, R Olivares-Amaya, RG Edgar, A Aspuru-Guzik Computing in Science & Engineering 12 (4), 40-51, 2010 | 55 | 2010 |

The calculation of indirect nuclear spin–spin coupling constants in large molecules MA Watson, P Sałek, P Macak, M Jaszuński, T Helgaker Chemistry–A European Journal 10 (18), 4627-4639, 2004 | 52 | 2004 |

An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP) JW Song, MA Watson, K Hirao The Journal of chemical physics 131 (14), 144108, 2009 | 49 | 2009 |

Weighted Averaging Scheme and Local Atomic Descriptor for p*K*_{a} Prediction Based on Density Functional TheoryHS Yu, MA Watson, AD Bochevarov Journal of chemical information and modeling 58 (2), 271-286, 2018 | 40 | 2018 |