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Professor David J Tozer |
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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
On the triplet instability in TDDFT
Density scaling of noninteracting kinetic energy functionals
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Overcoming low orbital overlap and triplet instability problems in TDDFT
Negative electron affinities from DFT: Influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling
On the evaluation of the non-interacting kinetic energy in density functional theory
Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling
Experimental & theoretical studies on D-pi-A systems containing three-coordinate boron moieties as both pi-donor & pi-acceptor
Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective | |
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