| 1 |
Negative Electron Affinities from DFT: Influence of Asymptotic Exchange-Correlation Potential and Effective Homogeneity under Density Scaling
Borgoo A, Tozer DJ
Journal of Physical Chemistry A, 116(22), 5497, 2012 |
| 2 |
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
Peach MJG, Tozer DJ
Journal of Physical Chemistry A, 116(39), 9783, 2012 |
| 3 |
Experimental and Theoretical Studies of the Photophysical Properties of 2-and 2,7-Functionalized Pyrene Derivatives
Crawford AG, Dwyer AD, Liu ZQ, Steffen A, Beeby A, Palsson LO, Tozer DJ, Marder TB
Journal of the American Chemical Society, 133(34), 13349, 2011 |
| 4 |
Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation
Peach MJG, Kattirtzi JA, Teale AM, Tozer DJ
Journal of Physical Chemistry A, 114(26), 7179, 2010 |
| 5 |
Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals
Peach MJG, Tellgrent EI, Salek P, Helgaker T, Tozer DJ
Journal of Physical Chemistry A, 111(46), 11930, 2007 |
| 6 |
Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants
Keal TW, Helgaker T, Salek P, Tozer DJ
Chemical Physics Letters, 425(1-3), 163, 2006 |
| 7 |
Computation of the hardness and the problem of negative electron affinities in density functional theory
Tozer DJ, De Proft F
Journal of Physical Chemistry A, 109(39), 8923, 2005 |
| 8 |
Exchange representations in Kohn-Sham NMR shielding calculations
Teale AM, Tozer DJ
Chemical Physics Letters, 383(1-2), 109, 2004 |
| 9 |
GIAO shielding constants and indirect spin-spin couping constants: performance of density functional methods
Keal TW, Tozer DJ, Helgaker T
Chemical Physics Letters, 391(4-6), 374, 2004 |
| 10 |
A semiempirical generalized gradient approximation exchange-correlation functional
Keal TW, Tozer DJ
Journal of Chemical Physics, 121(12), 5654, 2004 |
