| Development and assessment of new exchange-correlation functionals FA Hamprecht, AJ Cohen, DJ Tozer, NC Handy The Journal of chemical physics 109 (15), 6264-6271, 1998 | 1782 | 1998 |
| 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), 2008 | 1484 | 2008 |
| Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities DJ Tozer, NC Handy The Journal of chemical physics 109 (23), 10180-10189, 1998 | 1083 | 1998 |
| Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? DJ Tozer, RD Amos, NC Handy, BO Roos, L Serrano-Andres Molecular physics 97 (7), 859-868, 1999 | 683 | 1999 |
| Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory DJ Tozer The Journal of chemical physics 119 (24), 12697-12699, 2003 | 676 | 2003 |
| Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials PJ Wilson, TJ Bradley, DJ Tozer The Journal of Chemical Physics 115 (20), 9233-9242, 2001 | 639 | 2001 |
| 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 |
| Experimental and theoretical studies of the photophysical properties of 2-and 2, 7-functionalized pyrene derivatives AG Crawford, AD Dwyer, Z Liu, A Steffen, A Beeby, LO Palsson, DJ Tozer, ... Journal of the American Chemical Society 133 (34), 13349-13362, 2011 | 353 | 2011 |
| The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations TW Keal, DJ Tozer The Journal of chemical physics 119 (6), 3015-3024, 2003 | 331 | 2003 |
| On the determination of excitation energies using density functional theory DJ Tozer, NC Handy Physical Chemistry Chemical Physics 2 (10), 2117-2121, 2000 | 286 | 2000 |
| A semiempirical generalized gradient approximation exchange-correlation functional TW Keal, DJ Tozer The Journal of chemical physics 121 (12), 5654-5660, 2004 | 279 | 2004 |
| 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 |
| Computation of the hardness and the problem of negative electron affinities in density functional theory DJ Tozer, F De Proft The Journal of Physical Chemistry A 109 (39), 8923-8929, 2005 | 226 | 2005 |
| 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 |
| Excited state surfaces in density functional theory: a new twist on an old problem P Wiggins, JA Williams, DJ Tozer The Journal of chemical physics 131 (9), 2009 | 214 | 2009 |
| Helium dimer dispersion forces and correlation potentials in density functional theory MJ Allen, DJ Tozer The Journal of chemical physics 117 (24), 11113-11120, 2002 | 207 | 2002 |
| Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations AM Teale, OB Lutnæs, T Helgaker, DJ Tozer, J Gauss The Journal of Chemical Physics 138 (2), 2013 | 189 | 2013 |
| Semiempirical hybrid functional with improved performance in an extensive chemical assessment TW Keal, DJ Tozer The Journal of chemical physics 123 (12), 2005 | 186 | 2005 |
| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical chemistry chemical physics 24 (47), 28700-28781, 2022 | 182 | 2022 |
Michael J G PeachLecturer in Chemistry, Lancaster UniversityVerified email at lancaster.ac.uk
