Assessment of a Coulomb-attenuated exchange-correlation energy functional von PEACH, Michael J. G, HELGAKER, Trygve, SALEK, Paweł, KEAL, Thomas W, LUTNAES, Ola B, TOZER, David J, HANDY, Nicholas C

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Excitation energies in density functional theory: an evaluation and a diagnostic test von Peach, Michael J G, Benfield, Peter, Helgaker, Trygve, Tozer, David J

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Influence of Triplet Instabilities in TDDFT von Peach, Michael J. G, Williamson, Matthew J, Tozer, David J

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Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations von Teale, Andrew M, Lutnæs, Ola B, Helgaker, Trygve, Tozer, David J, Gauss, Jürgen

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Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives von Crawford, Andrew G, Dwyer, Austin D, Liu, Zhiqiang, Steffen, Andreas, Beeby, Andrew, Pålsson, Lars-Olof, Tozer, David J, Marder, Todd B

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Excited state surfaces in density functional theory: a new twist on an old problem von Wiggins, Paul, Williams, J A Gareth, Tozer, David J

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Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2'-yl)- o -carborane von 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

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Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory von Peach, Michael J. G, Teale, Andrew M, Helgaker, Trygve, Tozer, David J

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Effective homogeneity of Fermi–Amaldi-containing exchange–correlation functionals von Tozer, David J.

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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 Fu... von Plötner, Jürgen, Tozer, David J, Dreuw, Andreas

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Photoelectron spectroscopic study of I−·ICF3: a frontside attack SN2 pre-reaction complex von Mensa-Bonsu, Golda, Tozer, David J, Verlet, Jan R R

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Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn–Sham Theory von Sharpe, Daniel J, Levy, Mel, Tozer, David J

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Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity von Teale, Andrew M., De Proft, Frank, Tozer, David J.

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Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory von Tozer, David J.

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Influence of Coulomb-attenuation on exchange-correlation functional quality von PEACH, Michael J. G, COHEN, Aron J, TOZER, David J

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Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals von Peach, Michael J. G, Tellgren, Erik I, Sałek, Paweł, Helgaker, Trygve, Tozer, David J

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Density functional theory and its applications von Tozer, David J, Peach, Michael J. G

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Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies von De Proft, Frank, Sablon, Nick, Tozer, David J, Geerlings, Paul

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Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT von Peach, Michael J. G, Tozer, David J

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On the Topological Phase around Conical Intersections with Tamm–Dancoff Linear-Response Time-Dependent Density Functional Theory von Taylor, Jack T., Tozer, David J., Curchod, Basile F. E.

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