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Professor David J Tozer
Department of Chemistry
Durham University
South Road
Durham
DH1 3LE  UK

Tel. +44 191 334 2111
Fax +44 191 384 4737
D.J.Tozer@Durham.ac.uk


Welcome to the website of the Tozer research group. The central aim of our work is to improve the quality of density functional theory calculations in areas where the method is deficient and to apply the method to a range of important chemical problems. The site contains full details of our research interests and research group, together with links to all publications, details of talks, a benchmark assessment repository, and links to external sites and teaching materials. It also contains photographs of the historic City of Durham.


RECENT PUBLICATIONS

Density functional theory and its applications
D. J. Tozer and M. J. G. Peach, PCCP 16 14333 (2014)

Revisiting the density scaling of the non-interacting kinetic energy
A. Borgoo, A. M. Teale, and D. J. Tozer, PCCP 16 14578 (2014)

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach
A. M. Teale, F. De Proft, P. Geerlings, and D. J. Tozer, PCCP 16 14420 (2014)

Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals
J. D. Gledhill, M. J. G. Peach, and D. J. Tozer, JCTC 9 4414 (2013)

On the triplet instability in TDDFT
M. J. G. Peach, N. Warner, and D. J. Tozer, Mol. Phys. 111 1271 (2013)

Density scaling of noninteracting kinetic energy functionals
A. Borgoo and D. J. Tozer, JCTC 9 2250 (2013)

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
A. M. Teale, O. B. Lutnaes, T. Helgaker, D. J. Tozer, and J. Gauss, JCP 138 024111 (2013)

Overcoming low orbital overlap and triplet instability problems in TDDFT
M. J. G. Peach and D. J. Tozer, JPCA 116 9783 (2012)

Negative electron affinities from DFT: Influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling
A. Borgoo and D. J. Tozer, JPCA 116 5497 (2012)

On the evaluation of the non-interacting kinetic energy in density functional theory
M. J. G. Peach, D. G. J. Griffiths, and D. J. Tozer, JCP 136 144101 (2012)