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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

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
A. M. Teale, T. Helgaker, A. Savin, et al., PCCP 24 28700 (2022)

Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane
L Ji et al., Chem. Sci. 13 5205 (2022)

Incorporation of the Fermi-Amaldi term into direct energy Kohn-Sham calculations
D. J. Dillon and D. J. Tozer, JCTC 18 703 (2022)

Conceptual DFT and Confinement
P. Geerlings, D. J. Tozer, and F. De Proft, in ‘Chemical Reactivity in Confined Systems: Theory, Modelling and Applications’, edited by P. K. Chattaraj and D. Chakraborty, Wiley (2021)

New density-functional approximations and beyond: general discussion
J. G. Brandenberg et al., Faraday Discussions 224 166 (2020)

Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion
G. Mensa-Bonsu, A. Lietard, D. J. Tozer, and J. R. R. Verlet. JCP 152 174303 (2020)

Photoelectron spectroscopy of para-benzoquinone cluster anions
G. Mensa-Bonsu, M. R. Wilson, D. J. Tozer, and J. R. R. Verlet. JCP 151 204302 (2019)

Photoelectron spectroscopic study of I-.ICF3: A frontside attack SN2 pre-reaction complex
G. Mensa-Bonsu, D. J. Tozer, and J. R. R. Verlet. PCCP 21 13977 (2019)

Simple DFT scheme for estimating negative electron affinities
C. P. Vibert and D. J. Tozer, JCTC 15 241 (2019)

Molecular excited states from the SCAN functional
D. J. Tozer and M. J. G. Peach, Mol. Phys. 116 1504 (2018)

Approximating the shifted Hartree-exchange-correlation potential in direct energy Kohn-Sham theory
D. J. Sharpe, M. Levy, and D. J. Tozer, JCTC 14 684 (2018)

Range-separation parameter in tuned exchange-correlation functionals: Successive ionizations and the Fukui function
J. D. Gledhill, F. De Proft, and D. J. Tozer, JCTC 12 4879 (2016)