Tozer, David J. - Durham University - Department of Chemistry

研究领域

Methodological Developments in Density Functional Theory Theoretical Spectroscopy Excited States

近期论文

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Helgaker, T., Knowles, P.J., Lee, T.J., Rice, J.E. & Tozer, D.J. (2015). Foreword. Molecular Physics 113(13-14): 1509-1510. Peach, M.J.G., Teale, A.M., Helgaker, T. & Tozer, D.J. (2015). Fractional electron loss in approximate DFT and Hartree-Fock theory. Journal of Chemical Theory and Computation 11(11): 5262-5268. Cheng, C.Y., Ryley, M.S., Peach, M.J.G., Tozer, D.J., Helgaker, T. & Teale, A.M. (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics 113(13-14): 1937-1951. Clary, D.C., Knowles, P.J. & Tozer, D.J. (2015). Nicholas Charles Handy. 17 June 1941 - 2 October 2012. Biographical Memoirs of the Fellows of the Royal Society 61: 145-160. Gledhill, Jonathan D. & Tozer, David J. (2015). System-dependent exchange-correlation functional with exact asymptotic potential and HOMO approx -I. The Journal of Chemical Physics 143(2): 024104. Teale, A. M., De Proft, F., Geerlings, P. & Tozer, D. J. (2014). Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry Chemical Physics 16(28): 14420-14434. Tozer, David J. & Peach, Michael J. G. (2014). Density functional theory and its applications. Physical Chemistry Chemical Physics 16(28): 14333-14333. Borgoo, A., Green, J. A. & Tozer, D. J. (2014). Molecular Binding in Post-Kohn-Sham Orbital-Free DFT. Journal of Chemical Theory and Computation 10(12): 5338-5345. Borgoo, A., Teale, A. M. & Tozer, D. J. (2014). Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry Chemical Physics 16(28): 14578-14583. Gledhill, Jonathan D., Peach, Michael J.G. & Tozer, David J. (2013). Assessment of tuning methods for enfacing approximate energy linearity in range-separated hybrid functionals. Journal of Chemical Theory and Computation 9(10): 4414-4420. T.W. Keal, T. Helgaker, P. Salek & D.J. Tozer (2006). Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants. 425(1-3): 163-166. D.J. Tozer (2006). Importance of the exchange-correlation potential in Kohn-Sham theory. 231. M.J.G. Peach, A.J. Cohen & D.J. Tozer (2006). Influence of Coulomb-attenuation on exchange-correlation functional quality. 8(39): 4543-4549. N.E.J. Gooseman, D. O'Hagan, A.M.Z. Slawin, A.M. Teale, D.J. Tozer & R.J. Young (2006). The intramolecular beta-fluorine.ammonium interaction in 4- and 8-membered rings. (30): 3190-3192. M.J.G. Peach, T. Helgaker, P. Salek, T.W. Keal, O.B. Lutnaes, D.J. Tozer & N.C. Handy (2005). Assessment of a Coulomb-attenuated exchange-correlation energy functional. 8(5): 558-562.