| Aromatic 4-tetrahydropyranyl and 4-quinuclidinyl cations. Linking prins with cope and grob RW Alder, JN Harvey, MT Oakley Journal of the American Chemical Society 124 (18), 4960-4961, 2002 | 154 | 2002 |
| Symmetrisation schemes for global optimisation of atomic clusters MT Oakley, RL Johnston, DJ Wales Physical Chemistry Chemical Physics 15 (11), 3965-3976, 2013 | 83 | 2013 |
| A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides NA Besley, MT Oakley, AJ Cowan, JD Hirst Journal of the American Chemical Society 126 (41), 13502-13511, 2004 | 80 | 2004 |
| The azulene-to-naphthalene rearrangement revisited: a DFT study of Intramolecular and radical-promoted mechanisms RW Alder, SP East, JN Harvey, MT Oakley Journal of the American Chemical Society 125 (18), 5375-5387, 2003 | 52 | 2003 |
| Energy landscape and global optimization for a frustrated model protein MT Oakley, DJ Wales, RL Johnston The Journal of Physical Chemistry B 115 (39), 11525-11529, 2011 | 49 | 2011 |
| Structures and Energy Landscapes of Hydrated Sulfate Clusters LC Smeeton, JD Farrell, MT Oakley, DJ Wales, RL Johnston Journal of Chemical Theory and Computation 11 (5), 2377-2384, 2015 | 43 | 2015 |
| Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles MT Oakley, RJ Wheatley The Journal of chemical physics 130 (3), 034110, 2009 | 41 | 2009 |
| Charge-transfer transitions in protein circular dichroism calculations MT Oakley, JD Hirst Journal of the American Chemical Society 128 (38), 12414-12415, 2006 | 40 | 2006 |
| Exploring the Energy Landscapes of Cyclic Tetrapeptides with Discrete Path Sampling MT Oakley, RL Johnston Journal of chemical theory and computation 9 (1), 650-657, 2013 | 39 | 2013 |
| Computational and Experimental Investigations into the Conformations of Cyclic Tetra-α/β-peptides MT Oakley, E Oheix, AFA Peacock, RL Johnston The Journal of Physical Chemistry B 117 (27), 8122-8134, 2013 | 32 | 2013 |
| Visualizing energy landscapes with metric disconnectivity graphs LC Smeeton, MT Oakley, RL Johnston Journal of computational chemistry 35 (20), 1481-1490, 2014 | 29 | 2014 |
| First‐principles calculations of protein circular dichroism in the far‐ultraviolet and beyond MT Oakley, BM Bulheller, JD Hirst Chirality 18 (5), 340-347, 2006 | 29 | 2006 |
| Search strategies in structural bioinformatics MT Oakley, D Barthel, Y Bykov, JM Garibaldi, EK Burke, N Krasnogor, ... Current Protein and Peptide Science 9 (3), 260-274, 2008 | 26 | 2008 |
| Isomers and Energy Landscapes of Perchlorate–Water Clusters and a Comparison to Pure Water and Sulfate–Water Clusters JC Hey, LC Smeeton, MT Oakley, RL Johnston The Journal of Physical Chemistry A 120 (23), 4008-4015, 2016 | 23 | 2016 |
| First principles models of the interactions of methane and carbon dioxide MT Oakley, H Do, RJ Wheatley Fluid Phase Equilibria 290 (1-2), 48-54, 2010 | 20 | 2010 |
| Energy Landscapes and Global Optimization of Self-Assembling Cyclic Peptides MT Oakley, RL Johnston Journal of Chemical Theory and Computation 10 (4), 1810-1816, 2014 | 19 | 2014 |
| Calculations on the electronic excited states of ureas and oligoureas MT Oakley, G Guichard, JD Hirst The Journal of Physical Chemistry B 111 (12), 3274-3279, 2007 | 17 | 2007 |
| Lattice models of peptide aggregation: Evaluation of conformational search algorithms MT Oakley, JM Garibaldi, JD Hirst Journal of computational chemistry 26 (15), 1638-1646, 2005 | 15 | 2005 |
| Chiral effects on helicity studied via the energy landscape of short (d, l)-alanine peptides S Neelamraju, MT Oakley, RL Johnston The Journal of chemical physics 143 (16), 10B618_1, 2015 | 13 | 2015 |
| Protein Structure Optimisation With a "Lamarckian" Ant Colony Algorithm. MT Oakley, EG Richardson, H Carr, RL Johnston IEEE/ACM transactions on computational biology and bioinformatics/IEEE, ACM, 2013 | 13 | 2013 |