Dennis R. Salahub
Dennis R. Salahub
Professor Emeritus of Chemistry, University of Calgary
Patvirtintas el. paštas
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
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
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
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
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
The Challenge of d and f Electrons: Theory and Computation
DR Salahub, MC Zerner
American Chemical Society, 1989
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
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
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
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
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
Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2 …, 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
Density functional study of nitrogen oxides
A Stirling, I Pápai, J Mink, DR Salahub
The Journal of chemical physics 100 (4), 2910-2923, 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
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Straipsniai 1–20