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David J Tozer
David J Tozer
Department of Chemistry, Durham University
Verified email at durham.ac.uk - Homepage
Title
Cited by
Cited by
Year
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
17301998
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), 2008
13962008
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
10351998
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
6641999
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
6372003
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
6092001
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
5242006
Influence of triplet instabilities in TDDFT
MJG Peach, MJ Williamson, DJ Tozer
Journal of chemical theory and computation 7 (11), 3578-3585, 2011
3412011
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
3082003
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
3012011
On the determination of excitation energies using density functional theory
DJ Tozer, NC Handy
Physical Chemistry Chemical Physics 2 (10), 2117-2121, 2000
2732000
A semiempirical generalized gradient approximation exchange-correlation functional
TW Keal, DJ Tozer
The Journal of chemical physics 121 (12), 5654-5660, 2004
2692004
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
2222012
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
2222005
Excited state surfaces in density functional theory: a new twist on an old problem
P Wiggins, JA Williams, DJ Tozer
The Journal of chemical physics 131 (9), 2009
2052009
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
2042002
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
1962009
The development of new exchange-correlation functionals
DJ Tozer, NC Handy
The Journal of chemical physics 108 (6), 2545-2555, 1998
1851998
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal, DJ Tozer
The Journal of chemical physics 123 (12), 2005
1812005
Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
AM Teale, OB Lutnæs, T Helgaker, DJ Tozer, J Gauss
The Journal of Chemical Physics 138 (2), 2013
1752013
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