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 | 4812 | 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 | 3238 | 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 | 1016 | 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 | 749 | 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 | 717 | 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 | 592 | 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 | 554 | 1992 |

Electrical and mechanical properties of distorted carbon nanotubes A Rochefort, P Avouris, F Lesage, DR Salahub Physical Review B 60 (19), 13824, 1999 | 414 | 1999 |

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 | 342 | 2000 |

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 | 336 | 2009 |

Challenge of d and f electrons DR Salahub, MC Zerner Chemical Congress of North America 1988: Toronto, Ont.), 1989 | 314 | 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 | 302 | 1994 |

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 | 283 | 1999 |

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 | 280 | 2000 |

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 | 277 | 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 | 261 | 1998 |

Transition metal atoms and dimers DR Salahub Ab Initio Methods in Quantum Chemistry Part II of Advanced in Chemical …, 1987 | 251 | 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 | 220 | 1994 |

Analytical gradient of the linear combination of Gaussian‐type orbitals—local spin density energy R Fournier, J Andzelm, DR Salahub The Journal of Chemical Physics 90 (11), 6371-6377, 1989 | 211 | 1989 |

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 | 209 | 1996 |