Excitation energies in density functional theory: an evaluation and a diagnostic test
Peach, Michael J G, Benfield, Peter, Helgaker, Trygve, Tozer, David J
Published in The Journal of chemical physics (28.01.2008)
Published in The Journal of chemical physics (28.01.2008)
Get more information
Journal Article
Influence of Triplet Instabilities in TDDFT
Peach, Michael J. G, Williamson, Matthew J, Tozer, David J
Published in Journal of chemical theory and computation (08.11.2011)
Published in Journal of chemical theory and computation (08.11.2011)
Get full text
Journal Article
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Teale, Andrew M, Lutnæs, Ola B, Helgaker, Trygve, Tozer, David J, Gauss, Jürgen
Published in The Journal of chemical physics (14.01.2013)
Published in The Journal of chemical physics (14.01.2013)
Get more information
Journal Article
Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives
Crawford, Andrew G, Dwyer, Austin D, Liu, Zhiqiang, Steffen, Andreas, Beeby, Andrew, Pålsson, Lars-Olof, Tozer, David J, Marder, Todd B
Published in Journal of the American Chemical Society (31.08.2011)
Published in Journal of the American Chemical Society (31.08.2011)
Get full text
Journal Article
Excited state surfaces in density functional theory: a new twist on an old problem
Wiggins, Paul, Williams, J A Gareth, Tozer, David J
Published in The Journal of chemical physics (07.09.2009)
Published in The Journal of chemical physics (07.09.2009)
Get more information
Journal Article
Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2'-yl)- o -carborane
Ji, Lei, Riese, Stefan, Schmiedel, Alexander, Holzapfel, Marco, Fest, Maximillian, Nitsch, Jörn, Curchod, Basile F E, Friedrich, Alexandra, Wu, Lin, Al Mamari, Hamad H, Hammer, Sebastian, Pflaum, Jens, Fox, Mark A, Tozer, David J, Finze, Maik, Lambert, Christoph, Marder, Todd B
Published in Chemical science (Cambridge) (11.05.2022)
Published in Chemical science (Cambridge) (11.05.2022)
Get full text
Journal Article
Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory
Plötner, Jürgen, Tozer, David J, Dreuw, Andreas
Published in Journal of chemical theory and computation (10.08.2010)
Published in Journal of chemical theory and computation (10.08.2010)
Get full text
Journal Article
Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory
Peach, Michael J. G, Teale, Andrew M, Helgaker, Trygve, Tozer, David J
Published in Journal of chemical theory and computation (10.11.2015)
Published in Journal of chemical theory and computation (10.11.2015)
Get full text
Journal Article
Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn–Sham Theory
Sharpe, Daniel J, Levy, Mel, Tozer, David J
Published in Journal of chemical theory and computation (13.02.2018)
Published in Journal of chemical theory and computation (13.02.2018)
Get full text
Journal Article
Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals
Peach, Michael J. G, Tellgren, Erik I, Sałek, Paweł, Helgaker, Trygve, Tozer, David J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.11.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.11.2007)
Get full text
Journal Article
Influence of Coulomb-attenuation on exchange-correlation functional quality
Peach, Michael J G, Cohen, Aron J, Tozer, David J
Published in Physical chemistry chemical physics : PCCP (01.01.2006)
Published in Physical chemistry chemical physics : PCCP (01.01.2006)
Get more information
Journal Article
Density functional theory and its applications
Tozer, David J, Peach, Michael J. G
Published in Physical chemistry chemical physics : PCCP (28.07.2014)
Published in Physical chemistry chemical physics : PCCP (28.07.2014)
Get full text
Journal Article
On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory
Taylor, Jack T., Tozer, David J., Curchod, Basile F. E.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.07.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.07.2024)
Get full text
Journal Article