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Michael J G Peach
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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
13252008
Assessment of a Coulomb-attenuated exchange–correlation energy functional
MJG Peach, T Helgaker, P Sałek, TW Keal, OB Lutnęs, DJ Tozer, ...
Physical Chemistry Chemical Physics 8 (5), 558-562, 2006
5122006
Influence of triplet instabilities in TDDFT
MJG Peach, MJ Williamson, DJ Tozer
Journal of chemical theory and computation 7 (11), 3578-3585, 2011
2782011
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
2072012
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
1692009
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
1662009
Influence of Coulomb-attenuation on exchange–correlation functional quality
MJG Peach, AJ Cohen, DJ Tozer
Physical Chemistry Chemical Physics 8 (39), 4543-4549, 2006
1572006
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
1482007
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
1002007
On the triplet instability in TDDFT
MJG Peach, N Warner, DJ Tozer
Molecular Physics 111 (9-11), 1271-1274, 2013
492013
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
462015
Modeling the adiabatic connection in
MJG Peach, AM Teale, DJ Tozer
The Journal of chemical physics 126 (24), 244104, 2007
442007
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
402009
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
362013
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
342013
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
342009
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
292008
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
282010
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
182010
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
162015
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Articles 1–20