Dennis R. Salahub
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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
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
Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study
C Jamorski, ME Casida, DR Salahub
The Journal of chemical physics 104 (13), 5134-5147, 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
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
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
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
Electrical and mechanical properties of distorted carbon nanotubes
A Rochefort, P Avouris, F Lesage, DR Salahub
Physical Review B 60 (19), 13824, 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
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
Challenge of d and f electrons
DR Salahub, MC Zerner
Chemical Congress of North America 1988: Toronto, Ont.), 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
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
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
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
Excited‐state potential energy curves from time‐dependent density‐functional theory: A cross section of formaldehyde's 1A1 manifold
ME Casida, KC Casida, DR Salahub
International journal of quantum chemistry 70 (4‐5), 933-941, 1998
Transition metal atoms and dimers
DR Salahub
Ab Initio Methods in Quantum Chemistry Part II of Advanced in Chemical …, 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
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
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
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