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Journal of Chemical Theory and Computation|November 25, 2015
Influence of Triplet Instabilities in TDDFTMichael J G Peach, Matthew J Williamson, David J TozerPhysical Chemistry Chemical Physics : PCCP|November 9, 2007
On the position of the potential wall in DFT temporary anion calculationsNick Sablon, Frank De Proft, Paul Geerlings, et al.Physical Chemistry Chemical Physics : PCCP|May 8, 2009
Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potentialAlex Borgoo, David J Tozer, Paul Geerlings, et al.Physical Chemistry Chemical Physics : PCCP|December 12, 2018
Photoelectron spectroscopic study of I-·ICF3: a frontside attack SN2 pre-reaction complexGolda Mensa-Bonsu, David J Tozer, Jan R R VerletJournal of Chemical Theory and Computation|November 22, 2015
Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid FunctionalsJonathan D Gledhill, Michael J G Peach, David J TozerFaraday Discussions|March 3, 2007
Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energiesFrank De Proft, Nick Sablon, David J Tozer, et al.The Journal of Chemical Physics|December 7, 2023
On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)Jack T Taylor, David J Tozer, Basile F E CurchodPhysical Chemistry Chemical Physics : PCCP|November 6, 2009
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionalsNicholas A Besley, Michael J G Peach, David J TozerDalton Transactions (Cambridge, England : 2003)|March 28, 2019
Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulationsAbril C Castro, Heike Fliegl, Michele Cascella, et al.The Journal of Chemical Physics|April 17, 2012
On the evaluation of the non-interacting kinetic energy in density functional theoryMichael J G Peach, David G J Griffiths, David J TozerPageof 18