Excitation energies in density functional theory: An evaluation and a diagnostic test MJG Peach, P Benfield, T Helgaker, DJ Tozer
The Journal of chemical physics 128 (4), 044118, 2008
1422 2008 Assessment of a Coulomb-attenuated exchange–correlation energy functional MJG Peach, T Helgaker, P Sałek, TW Keal, OB Lutnæs, DJ Tozer, ...
Physical Chemistry Chemical Physics 8 (5), 558-562, 2006
526 2006 Influence of triplet instabilities in TDDFT MJG Peach, MJ Williamson, DJ Tozer
Journal of chemical theory and computation 7 (11), 3578-3585, 2011
351 2011 Overcoming low orbital overlap and triplet instability problems in TDDFT MJG Peach, DJ Tozer
The Journal of Physical Chemistry A 116 (39), 9783-9789, 2012
226 2012 Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals NA Besley, MJG Peach, DJ Tozer
Physical Chemistry Chemical Physics 11 (44), 10350-10358, 2009
200 2009 TDDFT diagnostic testing and functional assessment for triazene chromophores MJG Peach, CR Le Sueur, K Ruud, M Guillaume, DJ Tozer
Physical Chemistry Chemical Physics 11 (22), 4465-4470, 2009
171 2009 Influence of Coulomb-attenuation on exchange–correlation functional quality MJG Peach, AJ Cohen, DJ Tozer
Physical Chemistry Chemical Physics 8 (39), 4543-4549, 2006
160 2006 Structural and electronic properties of polyacetylene and polyyne from hybrid and coulomb-attenuated density functionals MJG Peach, EI Tellgren, P Sałek, T Helgaker, DJ Tozer
The Journal of Physical Chemistry A 111 (46), 11930-11935, 2007
154 2007 An Electrostatic Gauche Effect in β‐Fluoro‐ and β‐Hydroxy‐N ‐ethylpyridinium Cations NEJ Gooseman, D O'Hagan, MJG Peach, AMZ Slawin, DJ Tozer, ...
Angewandte Chemie International Edition 46 (31), 5904-5908, 2007
109 2007 On the triplet instability in TDDFT MJG Peach, N Warner, DJ Tozer
Molecular Physics 111 (9-11), 1271-1274, 2013
59 2013 Fractional Electron loss in approximate DFT and Hartree–Fock theory MJG Peach, AM Teale, T Helgaker, DJ Tozer
Journal of chemical theory and computation 11 (11), 5262-5268, 2015
52 2015 Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling MJG Peach, DJ Tozer
Journal of Molecular Structure: THEOCHEM 914 (1-3), 110-114, 2009
46 2009 Modeling the adiabatic connection in MJG Peach, AM Teale, DJ Tozer
The Journal of chemical physics 126 (24), 244104, 2007
44 2007 Syntheses, structures, and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1-and 2-(2′-pyridyl) pyrene ligands RM Edkins, K Fucke, MJG Peach, AG Crawford, TB Marder, A Beeby
Inorganic chemistry 52 (17), 9842-9860, 2013
42 2013 Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals JD Gledhill, MJG Peach, DJ Tozer
Journal of chemical theory and computation 9 (10), 4414-4420, 2013
38 2013 Mechanistic insights into the cytochrome p450‐mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis P Nasomjai, DW Reed, DJ Tozer, MJG Peach, AMZ Slawin, PS Covello, ...
ChemBioChem 10 (14), 2382-2393, 2009
37 2009 Adiabatic connection forms in density functional theory: MJG Peach, AM Miller, AM Teale, DJ Tozer
The Journal of chemical physics 129 (6), 064105, 2008
31 2008 Negative electron affinities from DFT: fluorination of ethylene MJG Peach, F De Proft, DJ Tozer
The Journal of Physical Chemistry Letters 1 (19), 2826-2831, 2010
30 2010 Shielding constants and chemical shifts in DFT: Influence of optimized effective potential and Coulomb-attenuation MJG Peach, JA Kattirtzi, AM Teale, DJ Tozer
The Journal of Physical Chemistry A 114 (26), 7179-7186, 2010
20 2010 Rapidly accessible “click” rotaxanes utilizing a single amide hydrogen bond templating motif BE Fletcher, MJG Peach, NH Evans
Organic & biomolecular chemistry 15 (13), 2797-2803, 2017
18 2017 
David J TozerDepartment of Chemistry, Durham UniversityZweryfikowany adres z durham.ac.uk
