Home

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

Classical reaction barriers in DFT: An adiabatic-connection perspective
A. M. Wibowo-Teale, B. C. Huynh, T. Helgaker, D. J. Tozer, JCTC 21 124 (2025)

On the topological phase around conical intersections with Tamm-Dancoff linear-response time-dependent density functional theory
J. T. Taylor, D. J.Tozer, and B. F. E. Curchod, JPCA 128 5314 (2024)

Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals
D. J.Tozer, JCP 159 244102 (2023)

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)
J. T. Taylor, D. J.Tozer, and B. F. E. Curchod, JCP 159 214115 (2023)

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)