Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local … ME Casida, C Jamorski, KC Casida, DR Salahub The Journal of chemical physics 108 (11), 4439-4449, 1998 | 5566 | 1998 |

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation N Godbout, DR Salahub, J Andzelm, E Wimmer Canadian Journal of Chemistry 70 (2), 560-571, 1992 | 3587 | 1992 |

Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N_{2} as a case studyC Jamorski, ME Casida, DR Salahub The Journal of chemical physics 104 (13), 5134-5147, 1996 | 1135 | 1996 |

New algorithm for the optimization of geometries in local density functional theory A St-Amant, DR Salahub Chemical physics letters 169 (5), 387-392, 1990 | 769 | 1990 |

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics … P Jurečka, J Černý, P Hobza, DR Salahub Journal of computational chemistry 28 (2), 555-569, 2007 | 766 | 2007 |

Nuclear magnetic resonance shielding tensors calculated with a sum-over-states density functional perturbation theory VG Malkin, OL Malkina, ME Casida, DR Salahub Journal of the American Chemical Society 116 (13), 5898-5908, 1994 | 613 | 1994 |

Gaussian density functional calculations on hydrogen-bonded systems F Sim, A St. Amant, I Papai, DR Salahub Journal of the American Chemical Society 114 (11), 4391-4400, 1992 | 580 | 1992 |

Electrical and mechanical properties of distorted carbon nanotubes A Rochefort, P Avouris, F Lesage, DR Salahub Physical Review B 60 (19), 13824, 1999 | 441 | 1999 |

Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes J Rezac, J Fanfrlik, D Salahub, P Hobza Journal of Chemical Theory and Computation 5 (7), 1749-1760, 2009 | 415 | 2009 |

Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra ME Casida, DR Salahub The Journal of Chemical Physics 113 (20), 8918-8935, 2000 | 372 | 2000 |

The Challenge of d and f Electrons: Theory and Computation DR Salahub, MC Zerner American Chemical Society, 1989 | 369 | 1989 |

Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections P Duffy, DP Chong, ME Casida, DR Salahub Physical Review A 50 (6), 4707, 1994 | 326 | 1994 |

Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration … ME Casida, F Gutierrez, J Guan, FX Gadea, D Salahub, JP Daudey The Journal of Chemical Physics 113 (17), 7062-7071, 2000 | 313 | 2000 |

Effects of finite length on the electronic structure of carbon nanotubes A Rochefort, DR Salahub, P Avouris The Journal of Physical Chemistry B 103 (4), 641-646, 1999 | 306 | 1999 |

Structure, bonding, and magnetism of small Fen, Con, and Nin clusters, n≤ 5 M Castro, C Jamorski, DR Salahub Chemical Physics Letters 271 (1-3), 133-142, 1997 | 296 | 1997 |

Excited‐state potential energy curves from time‐dependent density‐functional theory: A cross section of formaldehyde's ^{1}*A*_{1} manifoldME Casida, KC Casida, DR Salahub International journal of quantum chemistry 70 (4‐5), 933-941, 1998 | 277 | 1998 |

Transition‐Metal Atoms and Dimers DR Salahub Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2 …, 1987 | 256 | 1987 |

Calculation of spin—spin coupling constants using density functional theory VG Malkin, OL Malkina, DR Salahub Chemical physics letters 221 (1-2), 91-99, 1994 | 240 | 1994 |

Density functional study of nitrogen oxides A Stirling, I Pápai, J Mink, DR Salahub The Journal of chemical physics 100 (4), 2910-2923, 1994 | 227 | 1994 |

Charge-transfer complexes: Stringent tests for widely used density functionals E Ruiz, DR Salahub, A Vela The Journal of Physical Chemistry 100 (30), 12265-12276, 1996 | 218 | 1996 |