| 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 | 1484 | 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 | 394 | 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 | 165 | 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 | 160 | 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 | 116 | 2007 |
| On the triplet instability in TDDFT MJG Peach, N Warner, DJ Tozer Molecular Physics 111 (9-11), 1271-1274, 2013 | 62 | 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 | 50 | 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 | 32 | 2010 |
| Adiabatic connection forms in density functional theory: and the He isoelectronic series MJG Peach, AM Miller, AM Teale, DJ Tozer The Journal of chemical physics 129 (6), 064105, 2008 | 32 | 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 | 21 | 2015 |
David J TozerDepartment of Chemistry, Durham UniversityVerified email at durham.ac.uk
