| 1 |
Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes
Ramraj A, Hillier IH, Vincent MA, Burton NA
Chemical Physics Letters, 484(4-6), 295, 2010 |
| 2 |
Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional
Pandian S, Hillier IH, Vincent MA, Burton NA, Ashworth IW, Nelson DJ, Percy JM, Rinaudo G
Chemical Physics Letters, 476(1-3), 37, 2009 |
| 3 |
Electron delocalization in the metallabenzenes: A computational analysis of ring currents
Periyasamy G, Burton NA, Hillier IH, Thomas JMH
Journal of Physical Chemistry A, 112(26), 5960, 2008 |
| 4 |
Mechanism of nitrite reduction at T2Cu centers: Electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds
Sundararajan M, Hillier IH, Burton NA
Journal of Physical Chemistry B, 111(19), 5511, 2007 |
| 5 |
Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation
Sundararajan M, Hillier IH, Burton NA
Journal of Physical Chemistry A, 110(2), 785, 2006 |
| 6 |
The development of a PM3 parameter set to describe iron-sulfur proteins
Sundararajan M, McNamara JP, Hillier IH, Wang H, Burton NA
Chemical Physics Letters, 404(1-3), 9, 2005 |
| 7 |
Calculations of hydrogen tunnelling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase
Tresadern G, McNamara JP, Mohr M, Wang H, Burton NA, Hillier IH
Chemical Physics Letters, 358(5-6), 489, 2002 |
| 8 |
QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase
Faulder PF, Tresadern G, Chohan KK, Scrutton NS, Sutcliffe MJ, Hillier IH, Burton NA
Journal of the American Chemical Society, 123(35), 8604, 2001 |
| 9 |
Cooperative effects in the structuring of fluoride water clusters : Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent
Bryce RA, Vincent MA, Malcolm NOJ, Hillier IH, Burton NA
Journal of Chemical Physics, 109(8), 3077, 1998 |
| 10 |
An alternative role for the conserved Asp residue in phosphoryl transfer reactions
Hart JC, Hillier IH, Burton NA, Sheppard DW
Journal of the American Chemical Society, 120(51), 13535, 1998 |
