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
1492 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
529 2006 Influence of triplet instabilities in TDDFT MJG Peach, MJ Williamson, DJ Tozer
Journal of chemical theory and computation 7 (11), 3578-3585, 2011
392 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
246 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
219 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
173 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
163 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
161 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
114 2007 On the triplet instability in TDDFT MJG Peach, N Warner, DJ Tozer
Molecular Physics 111 (9-11), 1271-1274, 2013
63 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
54 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
45 2009 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
44 2013 Modeling the adiabatic connection in MJG Peach, AM Teale, DJ Tozer
The Journal of chemical physics 126 (24), 244104, 2007
44 2007 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
39 2009 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 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
33 2010 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 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
23 2017 Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants CY Cheng, MS Ryley, MJG Peach, DJ Tozer, T Helgaker, AM Teale
Molecular Physics 113 (13-14), 1937-1951, 2015
20 2015 
David J TozerDepartment of Chemistry, Durham Universitydurham.ac.uk üzerinde doğrulanmış e-posta adresine sahip
