Structures and Energy Landscapes of Hydrated Sulfate Clusters von Smeeton, Lewis C, Farrell, James D, Oakley, Mark T, Wales, David J, Johnston, Roy L

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Charge-Transfer Transitions in Protein Circular Dichroism Calculations von Oakley, Mark T, Hirst, Jonathan D

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Symmetrisation schemes for global optimisation of atomic clusters von Oakley, Mark T, Johnston, Roy L, Wales, David J

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Chiral effects on helicity studied via the energy landscape of short (D, L)-alanine peptides von Neelamraju, Sridhar, Oakley, Mark T, Johnston, Roy L

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Isomers and Energy Landscapes of Perchlorate–Water Clusters and a Comparison to Pure Water and Sulfate–Water Clusters von Hey, John C, Smeeton, Lewis C, Oakley, Mark T, Johnston, Roy L

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Exploring the Energy Landscapes of Cyclic Tetrapeptides with Discrete Path Sampling von Oakley, Mark T, Johnston, Roy L

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Visualizing energy landscapes with metric disconnectivity graphs von Smeeton, Lewis C., Oakley, Mark T., Johnston, Roy L.

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Energy Landscapes and Global Optimization of Self-Assembling Cyclic Peptides von Oakley, Mark T, Johnston, Roy L

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Energy Landscape and Global Optimization for a Frustrated Model Protein von Oakley, Mark T, Wales, David J, Johnston, Roy L

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Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles von Oakley, Mark T, Wheatley, Richard J

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Lattice models of peptide aggregation: Evaluation of conformational search algorithms von Oakley, Mark T., Garibaldi, Jonathan M., Hirst, Jonathan D.

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Computational and Experimental Investigations into the Conformations of Cyclic Tetra-α/β-peptides von Oakley, Mark T, Oheix, Emmanuel, Peacock, Anna F. A, Johnston, Roy L

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First principles models of the interactions of methane and carbon dioxide von Oakley, Mark T., Do, Hainam, Wheatley, Richard J.

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First principles predictions of thermophysical properties of refrigerant mixtures von Oakley, Mark T., Do, Hainam, Hirst, Jonathan D., Wheatley, Richard J.

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Aromatic 4-Tetrahydropyranyl and 4-Quinuclidinyl Cations. Linking Prins with Cope and Grob von Alder, Roger W, Harvey, Jeremy N, Oakley, Mark T

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A Sequential Molecular Mechanics/Quantum Mechanics Study of the Electronic Spectra of Amides von Besley, Nicholas A, Oakley, Mark T, Cowan, Alexander J, Hirst, Jonathan D

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Calculations on the Electronic Excited States of Ureas and Oligoureas von Oakley, Mark T, Guichard, Gilles, Hirst, Jonathan D

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Protein Structure Optimization with a "Lamarckian"' Ant Colony Algorithm von Oakley, Mark T., Richardson, E. Grace, Carr, Harriet, Johnston, Roy L.

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The Azulene-to-Naphthalene Rearrangement Revisited:  a DFT Study of Intramolecular and Radical-Promoted Mechanisms von Alder, Roger W, East, Stephen P, Harvey, Jeremy N, Oakley, Mark T

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First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond von Oakley, Mark T., Bulheller, Benjamin M., Hirst, Jonathan D.

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