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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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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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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On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2) von Taylor, Jack T., Tozer, David J., Curchod, Basile F. E.

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Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations von Dillon, Daisy J, 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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Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory von Tozer, David J.

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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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Simple DFT Scheme for Estimating Negative Electron Affinities von Vibert, Christopher P, 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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Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anion von Mensa-Bonsu, Golda, Lietard, Aude, Tozer, David J., Verlet, Jan R. R.

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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals von BESLEY, Nicholas A, PEACH, Michael J. G, TOZER, David J

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A semiempirical generalized gradient approximation exchange-correlation functional von Keal, Thomas W, Tozer, David J

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Photoelectron spectroscopic study of I - ·ICF 3 : a frontside attack S N 2 pre-reaction complex von Mensa-Bonsu, Golda, Tozer, David J, Verlet, Jan R R

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System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I von Gledhill, Jonathan D, Tozer, David J

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Should negative electron affinities be used for evaluating the chemical hardness? von Cárdenas, Carlos, Ayers, Paul, De Proft, Frank, Tozer, David J, Geerlings, Paul

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Photoelectron spectroscopy of para-benzoquinone cluster anions von Mensa-Bonsu, Golda, Wilson, Mark R., Tozer, David J., Verlet, Jan R. R.

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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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Revisiting the density scaling of the non-interacting kinetic energy von Borgoo, Alex, Teale, Andrew M, 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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