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 | 2662 | 2015 |

Improving the accuracy of hybrid meta-GGA density functionals by range separation R Peverati, DG Truhlar The Journal of Physical Chemistry Letters 2 (21), 2810-2817, 2011 | 962 | 2011 |

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics R Peverati, DG Truhlar Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014 | 751 | 2014 |

M11-L: A local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics R Peverati, DG Truhlar The Journal of Physical Chemistry Letters 3 (1), 117-124, 2012 | 630 | 2012 |

NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 551* | 2020 |

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics R Peverati, DG Truhlar Physical Chemistry Chemical Physics 14 (47), 16187-16191, 2012 | 551 | 2012 |

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry … R Peverati, DG Truhlar Physical Chemistry Chemical Physics 14 (38), 13171-13174, 2012 | 369 | 2012 |

Exchange–correlation functional with good accuracy for both structural and energetic properties while depending only on the density and its gradient R Peverati, DG Truhlar Journal of chemical theory and computation 8 (7), 2310-2319, 2012 | 313 | 2012 |

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has … R Peverati, DG Truhlar The Journal of Chemical Physics 135 (19), 191102, 2011 | 293 | 2011 |

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 | 274 | 2021 |

Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance R Peverati, Y Zhao, DG Truhlar The Journal of Physical Chemistry Letters 2 (16), 1991-1997, 2011 | 201 | 2011 |

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic … M Isegawa, R Peverati, DG Truhlar The Journal of chemical physics 137 (24), 244104, 2012 | 176 | 2012 |

Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons R Peverati, KK Baldridge Journal of Chemical Theory and Computation 4 (12), 2030-2048, 2008 | 175 | 2008 |

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory R Peverati, DG Truhlar Physical Chemistry Chemical Physics 14 (32), 11363-11370, 2012 | 136 | 2012 |

Blind test of density-functional-based methods on intermolecular interaction energies DCE Taylor, JG Ángyán, G Galli, C Zhang, F Gygi, K Hirao, JW Song, ... The Journal of chemical physics 145 (12), 124105, 2016 | 109 | 2016 |

Orbital optimized double-hybrid density functionals R Peverati, M Head-Gordon The Journal of chemical physics 139 (2), 024110, 2013 | 79 | 2013 |

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density … K Yang, R Peverati, DG Truhlar, R Valero The Journal of chemical physics 135 (4), 044118, 2011 | 70 | 2011 |

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors R Peverati, DG Truhlar The Journal of chemical physics 136 (13), 134704, 2012 | 69 | 2012 |

Benchmark database for ylidic bond dissociation energies and its use for assessments of electronic structure methods Y Zhao, HT Ng, R Peverati, DG Truhlar Journal of Chemical Theory and Computation 8 (8), 2824-2834, 2012 | 67 | 2012 |

The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations P Morgante, R Peverati International Journal of Quantum Chemistry 120 (18), e26332, 2020 | 41 | 2020 |