| 1 |
Comparison of density functionals for energy and structural differences between the high-[T-5(2g):(t(2g))(4)(e(g))(2)] and low-[(1)A(1g):(t(2g))(6)(e(g))(0)] spin states of the hexaquoferrous cation [Fe(H2O)(6)](2+)
Fouqueau A, Mer S, Casida ME, Daku LML, Hauser A, Mineva T, Neese F
Journal of Chemical Physics, 120(20), 9473, 2004 |
| 2 |
Time-dependent density-functional theory investigation of the fluorescence behavior as a function of alkyl chain size for the 4-(N,N-dimethylamino)benzonitrile-like donor-acceptor systems 4-(N,N-diethylamino)benzonitrile and 4-(N,N-diisopropylamino)benzonitrile
Jamorski CJ, Casida ME
Journal of Physical Chemistry B, 108(22), 7132, 2004 |
| 3 |
NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the "Loc.3" approximation
Fadda E, Casida ME, Salahub DR
Journal of Chemical Physics, 118(15), 6758, 2003 |
| 4 |
N-14,N-15 NMR shielding constants from density functional theory
Fadda E, Casida ME, Salahub DR
Journal of Physical Chemistry A, 107(46), 9924, 2003 |
| 5 |
Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction
Hamel S, Casida ME, Salahub DR
Journal of Chemical Physics, 116(19), 8276, 2002 |
| 6 |
Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets
Hamel S, Casida ME, Salahub DR
Journal of Chemical Physics, 114(17), 7342, 2001 |
| 7 |
Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H-2 and LiH
Casida ME, Gutierrez F, Guan JG, Gadea FX, Salahub D, Daudey JP
Journal of Chemical Physics, 113(17), 7062, 2000 |
| 8 |
Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
Casida ME, Salahub DR
Journal of Chemical Physics, 113(20), 8918, 2000 |
| 9 |
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
Casida ME, Jamorski C, Casida KC, Salahub DR
Journal of Chemical Physics, 108(11), 4439, 1998 |
| 10 |
Dynamic Polarizabilities and Excitation-Spectra from a Molecular Implementation of Time-Dependent Density-Functional Response Theory - N-2 as a Case-Study
Jamorski C, Casida ME, Salahub DR
Journal of Chemical Physics, 104(13), 5134, 1996 |
