Empirical correction to density functional theory for van der Waals interactions Q Wu, W Yang The Journal of chemical physics 116 (2), 515-524, 2002 | 852 | 2002 |

NWChem, a computational chemistry package for parallel computers, Version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 530 | 2007 |

Direct optimization method to study constrained systems within density-functional theory Q Wu, T Van Voorhis Physical Review A 72 (2), 024502, 2005 | 434 | 2005 |

Electronic design criteria for O− O bond formation via metal− oxo complexes TA Betley, Q Wu, T Van Voorhis, DG Nocera Inorganic chemistry 47 (6), 1849-1861, 2008 | 380 | 2008 |

Extracting electron transfer coupling elements from constrained density functional theory Q Wu, T Van Voorhis The Journal of chemical physics 125 (16), 164105, 2006 | 280 | 2006 |

Direct method for optimized effective potentials in density-functional theory W Yang, Q Wu Physical Review Letters 89 (14), 143002, 2002 | 279 | 2002 |

The diabatic picture of electron transfer, reaction barriers, and molecular dynamics T Van Voorhis, T Kowalczyk, B Kaduk, LP Wang, CL Cheng, Q Wu Annual review of physical chemistry 61, 149-170, 2010 | 274 | 2010 |

A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities Q Wu, W Yang The Journal of chemical physics 118 (6), 2498-2509, 2003 | 249 | 2003 |

Constrained density functional theory and its application in long-range electron transfer Q Wu, T Van Voorhis Journal of Chemical Theory and Computation 2 (3), 765-774, 2006 | 238 | 2006 |

A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor–acceptor organic materials E Busby, J Xia, Q Wu, JZ Low, R Song, JR Miller, XY Zhu, LM Campos, ... Nature materials 14 (4), 426-433, 2015 | 219 | 2015 |

Direct calculation of electron transfer parameters through constrained density functional theory Q Wu, T Van Voorhis The Journal of Physical Chemistry A 110 (29), 9212-9218, 2006 | 211 | 2006 |

Accurate polymer polarizabilities with exact exchange density-functional theory P Mori-Sánchez, Q Wu, W Yang The Journal of chemical physics 119 (21), 11001-11004, 2003 | 145 | 2003 |

Acid− Base Mechanism for Ruthenium Water Oxidation Catalysts LP Wang, Q Wu, T Van Voorhis Inorganic chemistry 49 (10), 4543-4553, 2010 | 142 | 2010 |

Configuration interaction based on constrained density functional theory: A multireference method Q Wu, CL Cheng, T Van Voorhis The Journal of chemical physics 127 (16), 164119, 2007 | 137 | 2007 |

Electrochemical CO_{2} Reduction with Atomic Iron‐Dispersed on Nitrogen‐Doped GrapheneC Zhang, S Yang, J Wu, M Liu, S Yazdi, M Ren, J Sha, J Zhong, K Nie, ... Advanced Energy Materials 8 (19), 1703487, 2018 | 116 | 2018 |

Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory I Rudra, Q Wu, T Van Voorhis The Journal of chemical physics 124 (2), 024103, 2006 | 112 | 2006 |

Density-functional theory calculations with correct long-range potentials Q Wu, PW Ayers, W Yang The Journal of chemical physics 119 (6), 2978-2990, 2003 | 111 | 2003 |

Potential functionals: dual to density functionals and solution to the v-representability problem W Yang, PW Ayers, Q Wu Physical review letters 92 (14), 146404, 2004 | 110 | 2004 |

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies Q Wu, PW Ayers, Y Zhang The Journal of chemical physics 131 (16), 164112, 2009 | 108 | 2009 |

Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: Success and failure P Mori-Sánchez, Q Wu, W Yang The Journal of chemical physics 123 (6), 062204, 2005 | 104 | 2005 |