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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
13952008
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
5242006
Influence of triplet instabilities in TDDFT
MJG Peach, MJ Williamson, DJ Tozer
Journal of chemical theory and computation 7 (11), 3578-3585, 2011
3422011
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
2222012
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
1972009
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
1692009
Influence of Coulomb-attenuation on exchange–correlation functional quality
MJG Peach, AJ Cohen, DJ Tozer
Physical Chemistry Chemical Physics 8 (39), 4543-4549, 2006
1612006
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
1542007
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
1072007
On the triplet instability in TDDFT
MJG Peach, N Warner, DJ Tozer
Molecular Physics 111 (9-11), 1271-1274, 2013
592013
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
512015
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
452009
Modeling the adiabatic connection in
MJG Peach, AM Teale, DJ Tozer
The Journal of chemical physics 126 (24), 244104, 2007
432007
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
422013
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
372013
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
362009
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
302010
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
282008
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
202010
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
182015
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Articles 1–20