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David J Tozer
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Development and assessment of new exchange-correlation functionals
FA Hamprecht, AJ Cohen, DJ Tozer, NC Handy
The Journal of chemical physics 109 (15), 6264-6271, 1998
16381998
Excitation energies in density functional theory: An evaluation and a diagnostic test
MJG Peach, P Benfield, T Helgaker, DJ Tozer
The Journal of chemical physics 128 (4), 044118, 2008
13122008
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
DJ Tozer, NC Handy
The Journal of chemical physics 109 (23), 10180-10189, 1998
9921998
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
DJ Tozer, RD Amos, NC Handy, BO Roos, L Serrano-Andres
Molecular physics 97 (7), 859-868, 1999
6461999
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
DJ Tozer
The Journal of chemical physics 119 (24), 12697-12699, 2003
6102003
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson, TJ Bradley, DJ Tozer
The Journal of Chemical Physics 115 (20), 9233-9242, 2001
5702001
Assessment of a Coulomb-attenuated exchange–correlation energy functional
MJG Peach, T Helgaker, P Sałek, TW Keal, OB Lutnæs, DJ Tozer, ...
Physical Chemistry Chemical Physics 8 (5), 558-562, 2006
5092006
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
TW Keal, DJ Tozer
The Journal of chemical physics 119 (6), 3015-3024, 2003
2872003
Influence of triplet instabilities in TDDFT
MJG Peach, MJ Williamson, DJ Tozer
Journal of chemical theory and computation 7 (11), 3578-3585, 2011
2752011
Experimental and theoretical studies of the photophysical properties of 2-and 2, 7-functionalized pyrene derivatives
AG Crawford, AD Dwyer, Z Liu, A Steffen, A Beeby, LO Palsson, DJ Tozer, ...
Journal of the American Chemical Society 133 (34), 13349-13362, 2011
2602011
On the determination of excitation energies using density functional theory
DJ Tozer, NC Handy
Physical Chemistry Chemical Physics 2 (10), 2117-2121, 2000
2502000
A semiempirical generalized gradient approximation exchange-correlation functional
TW Keal, DJ Tozer
The Journal of chemical physics 121 (12), 5654-5660, 2004
2492004
Computation of the hardness and the problem of negative electron affinities in density functional theory
DJ Tozer, F De Proft
The Journal of Physical Chemistry A 109 (39), 8923-8929, 2005
2112005
Overcoming low orbital overlap and triplet instability problems in TDDFT
MJG Peach, DJ Tozer
The Journal of Physical Chemistry A 116 (39), 9783-9789, 2012
2042012
Helium dimer dispersion forces and correlation potentials in density functional theory
MJ Allen, DJ Tozer
The Journal of chemical physics 117 (24), 11113-11120, 2002
1952002
Excited state surfaces in density functional theory: a new twist on an old problem
P Wiggins, JAG Williams, DJ Tozer
The Journal of chemical physics 131 (9), 091101, 2009
1842009
The development of new exchange-correlation functionals
DJ Tozer, NC Handy
The Journal of chemical physics 108 (6), 2545-2555, 1998
1761998
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal, DJ Tozer
The Journal of chemical physics 123 (12), 121103, 2005
1732005
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
NA Besley, MJG Peach, DJ Tozer
Physical Chemistry Chemical Physics 11 (44), 10350-10358, 2009
1652009
TDDFT diagnostic testing and functional assessment for triazene chromophores
MJG Peach, CR Le Sueur, K Ruud, M Guillaume, DJ Tozer
Physical Chemistry Chemical Physics 11 (22), 4465-4470, 2009
1642009
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