Prof Ian Hillier - publications


 

List of publications

2014

2013

  • Tetlow, D. J., Vincent, M. A., Hillier, I. H., & Clayden, J. (2013). Reversible aryl migrations in metallated ureas: Controlled inversion of configuration at a quaternary carbon atom. Chemical Communications, 49(15), 1548-1550. DOI: 10.1039/c2cc38704b. Publication link: b1b88720-90df-409d-923b-40e097d7a3a5 | PubMed:23324729
  • Ashworth, I. W., Hillier, I. H., Nelson, D. J., Percy, J. M., & Vincent, M. A. (2013). Olefin metathesis by Grubbs-Hoveyda complexes: Computational and experimental studies of the mechanism and substrate-dependent kinetics. Acs Catalysis, 3(9), 1929-1939. DOI: 10.1021/cs400164w. Publication link: 944b76b6-ce09-42a4-a31d-384b3fb3b253
  • Mitchell, F. L., Neres, J., Ramraj, A., Raju, R. K., Hillier, I. H., Vincent, M. A., & Bryce, R. A. (2013). Insights into the activity and specificity of trypanosoma cruzi trans -Sialidase from molecular dynamics simulations. Biochemistry, 52(21), 3740-3751. DOI: 10.1021/bi301112p. Publication link: 684dad04-df4c-406c-b92c-a4f9956225aa | PubMed:23672572

2012

  • Wheatley, A. E. H., Clayden, J., Hillier, I. H., Smith, A. C., Vincent, M. A., Taylor, L. J., & Haywood, J. (2012). On the control of secondary carbanion structure utilising ligand effects during directed metallation. Beilstein Journal of Organic Chemistry, 8, 50-60. DOI: 10.3762/bjoc.8.5. Publication link: f6adc679-3aa8-4a5e-8c18-bb8882ba1c14 | PubMed:22423271
  • Fournier, A. M., Nichols, C. J., Vincent, M. A., Hillier, I. H., & Clayden, J. (2012). Lithium choreography: Intramolecular arylations of carbamate-stabilised carbanions and their mechanisms probed by in situ IR spectroscopy and DFT calculations. Chemistry - A European Journal, 18(51), 16478-16490. DOI: 10.1002/chem.201201761. Publication link: df30260e-46dd-4552-822c-b40bda17b11c
  • Vincent, M. A., Campbell Smith, A., Donnard, M., Harford, P. J., Haywood, J., Hillier, I. H., ... Wheatley, A. E. H. (2012). Lithiated tertiary carbanions display variable coordination modes: Evidence from DFT and NMR studies. Chemistry - A European Journal, 18(35), 11036-11045. DOI: 10.1002/chem.201200734. Publication link: a25c2340-8f98-4358-aa32-2fdbdc712566 | PubMed:22807104
  • Ashworth, I. W., Hillier, I. H., Nelson, D. J., Percy, J. M., & Vincent, M. A. (2012). Searching for the hidden hydrides: The competition between alkene isomerization and metathesis with grubbs catalysts. European Journal of Organic Chemistry, (29), 5673-5677. DOI: 10.1002/ejoc.201201036. Publication link: bab5d129-1984-4be8-ab56-d510c9295004

2011

  • Oyetunde, D., Afzaal, M., Vincent, M. A., Hillier, I. H., & O'Brien, P. (2011). Cadmium sulfide and cadmium phosphide thin films from a single cadmium compound. Inorganic Chemistry: including bioinorganic chemistry , 50(6), 2052-2054. DOI: 10.1021/ic102309r. Publication link: 0bda9ce8-a1f4-4684-a38f-6ad483c55c3e
  • Akhtar, J., Afzaal, M., Vincent, M. A., Burton, N. A., Raftery, J., Hillier, I. H., & O'Brien, P. (2011). Understanding the decomposition pathways of mixed sulfur/selenium lead phosphinato complexes explaining the formation of lead selenide. Journal of Physical Chemistry C, 115(34), 16904-16909. DOI: 10.1021/jp2053579. Publication link: 845c392f-e305-4521-b92e-15fd2d8c1ff6
  • Sundararajan, M., Campbell, A. J., & Hillier, I. H. (2011). How do enzymes reduce metals? the mechanism of the reduction of Cr(vi) in chromate by cytochrome c7 proteins proposed from DFT calculations. Faraday Discussions, 148, 195-205. DOI: 10.1039/c003830j. Publication link: 8c72debc-0adc-46be-b4f1-5c2dd2f06b9e
  • Hillier, I. H., Pandian, S., Percy, J. M., & Vincent, M. A. (2011). Mapping the potential energy surfaces for ring-closing metathesis reactions of prototypical dienes by electronic structure calculations. Dalton Transactions, 40(5), 1061-1072. DOI: 10.1039/c0dt01314e. Publication link: ffcdf246-59bc-4f74-bda6-ba8582580c71
  • Ashworth, I. W., Hillier, I. H., Nelson, D. J., Percy, J. M., & Vincent, M. A. (2011). What is the initiation step of the Grubbs-Hoveyda olefin metathesis catalyst?Chemical Communications, 47(19), 5428-5430. DOI: 10.1039/c1cc11230a. Publication link: cef3eee9-e5c2-4bb4-b199-b1df70811f1c
  • Akhtar, J., Afzaal, M., Vincent, M. A., Burton, N. A., Hillier, I. H., & O'Brien, P. (2011). Low temperature CVD growth of PbS films on plastic substrates. Chemical Communications, 47(7), 1991-1993. DOI: 10.1039/c0cc05036a. Publication link: b46aec12-6ea2-4408-83b9-abaca076f376
  • Vincent, M. A., & Hillier, I. H. (2011). The structure and interaction energies of the weak complexes of CHClF 2 and CHF3 with HCCH: A test of density functional theory methods. Physical Chemistry Chemical Physics, 13(10), 4388-4392. DOI: 10.1039/c0cp02626c. Publication link: b8c65300-f84d-4893-ba88-34d41eeecace
  • Nelson, D. J., Ashworth, I. W., Hillier, I. H., Kyne, S. H., Pandian, S., Parkinson, J. A., ... Vincent, M. A. (2011). Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations. Chemistry - A European Journal, 17(46), 13087-13094. DOI: 10.1002/chem.201101662. Publication link: c15a39e6-4d83-40e0-9950-3ce7cca8ebb3
  • Campbell Smith, A., Donnard, M., Haywood, J., McPartlin, M., Vincent, M. A., Hillier, I. H., ... Wheatley, A. E. H. (2011). Ligand effects in the formation of tertiary carbanions from substituted tertiary aromatic amides. Chemistry - A European Journal, 17(29), 8078-8084. DOI: 10.1002/chem.201100240. Publication link: bf90b18e-632c-4081-addf-b8c7542f40e3
  • Sundararajan, M., Assary, R. S., Hillier, I. H., & Vaughan, D. J. (2011). The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(ii) containing proteins and mineral surfaces, probed by DFT calculations. Dalton Transactions, 40(42), 11156-11163. DOI: 10.1039/c1dt10700c. Publication link: c596d71a-358b-4108-bd78-59b135d2ccb2

2010

  • Raju, R. K., Burton, N. A., & Hillier, I. H. (2010). Modelling the binding of HIV-reverse transcriptase and nevirapine: An assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding. Physical Chemistry Chemical Physics, 12(26), 7117-7125. DOI: 10.1039/c001384f. Publication link: ebaf7329-d395-4248-82db-7c339ff290d2
  • Raju, R. K., Hillier, I. H., Burton, N. A., Vincent, M. A., Doudou, S., & Bryce, R. A. (2010). The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin. Physical Chemistry Chemical Physics, 12(28), 7959-7967. DOI: Doi 10.1039/C002058c. Publication link: d7856347-db40-4bcb-8cf8-2c97def978dc
  • Ashworth, I. W., Carboni, D., Hillier, I. H., Nelson, D. J., Percy, J. M., Rinaudo, G., & Vincent, M. A. (2010). On the relationship between structure and reaction rate in olefin ring-closing metathesis. Chemical Communications, 46(38), 7145-7147. DOI: 10.1039/c0cc02440f. Publication link: bbf2530b-850d-42b5-9b94-51efd177cc5f
  • Ramraj, A., Raju, R. K., Wang, Q., Hillier, I. H., Bryce, R. A., & Vincent, M. A. (2010). An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D molecular orbital method for modelling prototype carbohydrate-aromatic interactions. Journal of Molecular Graphics and Modelling, 29(3), 321-325. DOI: 10.1016/j.jmgm.2010.07.004. Publication link: b5b164da-0473-4d31-9f8c-61651d628ae7
  • Ramraj, A., & Hillier, I. H. (2010). Binding of pollutant aromatics on carbon nanotubes and graphite. Journal of Chemical Information and Modeling, 50(4), 585-588. DOI: 10.1021/ci1000604. Publication link: efb9461e-360b-45ed-8c47-cbb83118c2d2
  • Clayden, J., Hennecke, U., Vincent, M. A., Hillier, I. H., & Helliwell, M. (2010). The origin of the conformational preference of N,N′-diaryl-N, N′-dimethyl ureas. Physical Chemistry Chemical Physics, 12(45), 15056-15064. DOI: 10.1039/c0cp00571a. Publication link: 7fc49e25-ce4f-43a5-8f7e-190e0269bafd
  • Vincent, M. A., Hillier, I. H., Periyasamy, G., & Burton, N. A. (2010). A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase. Dalton Transactions, 39(16), 3816-3822. DOI: 10.1039/b924800e. Publication link: 8f52197f-8c6c-466f-a092-044720f53b69
  • Ramraj, A., Hillier, I. H., Vincent, M. A., & Burton, N. A. (2010). Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes. Chemical Physics Letters, 484(4-6), 295-298. DOI: 10.1016/j.cplett.2009.11.068. Publication link: 261aa606-2268-4df6-a789-a46d611f9d9a
  • Raju, R. K., Hillier, I. H., Burton, N. A., Vincent, M. A., Doudou, S., & Bryce, R. A. (2010). The effects of perfluorination on carbohydrate-π interactions: Computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin. Physical Chemistry Chemical Physics, 12(28), 7959-7967. DOI: 10.1039/c002058c. Publication link: 08a3a956-d21b-4336-bdb1-457331d6d08a

2009

  • Raju, R. K., Ramraj, A., Hillier, I. H., Vincent, M. A., & Burton, N. A. (2009). Carbohydrate-aromatic π interactions: A test of density functionals and the DFT-D method. Physical Chemistry Chemical Physics, 11(18), 3411-3416. DOI: 10.1039/b822877a. Publication link: f603d020-2a5e-4b6b-8ae9-dda515472163
  • Fong, P., McNamara, J. P., Hillier, I. H., & Bryce, R. A. (2009). Assessment of QM/MM scoring functions for molecular docking to HIV-1 protease. Journal of Chemical Information and Modeling, 49(4), 913-924. DOI: 10.1021/ci800432s. Publication link: f82bd784-088d-435c-858a-016b529dec46
  • Hillier, I., McNamara, J. P., York, D. M. (Ed.), & Lee, T-S. (Ed.) (2009). Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions. In Challenges and Advances in Computational Chemistry and Physics, Vol. 7: Multi-scale Quantum Models for Biocatalysis. Modern Techniques and Applications. (pp. 105-136). New York: Springer Verlag. . Publication link: f066089e-e55b-46c6-8299-326709ccae86
  • Pandian, S., Hillier, I. H., Vincent, M. A., Burton, N. A., Ashworth, I. W., Nelson, D. J., ... Rinaudo, G. (2009). Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional. Chemical Physics Letters, 476(1-3), 37-40. DOI: 10.1016/j.cplett.2009.06.021. Publication link: a832b503-c54f-4372-abe8-051428e80743
  • Austin, J. P., Sundararajan, M., Vincent, M. A., & Hillier, I. H. (2009). The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO(2)(L)(n)](m); An = U, Pu, Np; L = H2O, Cl-, CO32-, CH3CO2-, OH-) in aqueous solution, studied by density functional theory methods. Dalton Transactions, (30), 5902-5909. DOI: Doi 10.1039/B901724k. Publication link: d6d33fc8-07aa-4f58-adb6-8790e947b742
  • Austin, J. P., Burton, N. A., Hillier, I. H., Sundararajan, M., & Vincent, M. A. (2009). Which density functional should be used to study actinyl complexes?Physical Chemistry Chemical Physics, 11(8), 1143-1145. DOI: 10.1039/b821577d. Publication link: dd4621c3-eb27-42e7-ba90-73606721c9e2
  • Clayden, J., Farnaby, W., Grainger, D. M., Hennecke, U., Mancinelli, M., Tetlow, D. J., ... Vincent, M. A. (2009). N to C aryl migration in lithiated carbamates: α-arylation of benzylic alcohols. Journal of the American Chemical Society, 131(10), 3410-3411. DOI: 10.1021/ja808959e. Publication link: e6aa0506-7bdd-4716-b5dd-fd090ec2d2fa
  • Clayden, J., Farnaby, W., Grainger, D. M., Hennecke, U., Mancinelli, M., Tetlow, D. J., ... Vincent, M. A. (2009). N to C Aryl Migration in Lithiated Carbamates: alpha-Arylation of Benzylic Alcohols. Journal of the American Chemical Society, 131(10), 3410-+. DOI: Doi 10.1021/Ja808959e. Publication link: 4867edee-793a-4090-acb0-15083fa1be2c
  • Pandian, S., Vincent, M. A., Hillier, I. H., & Burton, N. A. (2009). Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study. Dalton Transactions, (31), 6201-6207. DOI: 10.1039/b906866j. Publication link: 3e111a24-c916-497c-b59e-326257deb6de
  • Cousins, B. G., Das, A. K., Sharma, R., Li, Y., McNamara, J. P., Hillier, I. H., ... Ulijn, R. V. (2009). Enzyme-activated surfactants for dispersion of carbon nanotubes. Small, 5(5), 587-590. DOI: 10.1002/smll.200801184. Publication link: 7c6802c3-4789-4534-b263-bdb9a8e9aae5
  • Raju, R. K., Ramraj, A., Hillier, I. H., Vincent, M. A., & Burton, N. A. (2009). Carbohydrate-aromatic pi interactions: a test of density functionals and the DFT-D method. Physical Chemistry Chemical Physics, 11(18), 3411-3416. DOI: Doi 10.1039/B822877a. Publication link: 69aea7cb-29af-4f69-b26c-6d1e358cc79b

2008

  • McNamara, J. P., Sharma, R., Vincent, M. A., Hillier, I. H., & Morgado, C. A. (2008). The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections. Physical Chemistry Chemical Physics, 10(1), 128-135. DOI: 10.1039/b711498b. Publication link: 33d9411a-3730-48f2-b919-fa80f4d3c1a5
  • Jayapal, P., Robinson, D., Sundararajan, M., Hillier, I. H., & McDouall, J. J. W. (2008). High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases. Physical Chemistry Chemical Physics, 10(13), 1734-1738. DOI: 10.1039/b719980e. Publication link: 1141e2d9-2f27-4c66-a1ba-5604ef496fe8
  • Raju, R. K., Ramraj, A., Vincent, M. A., Hillier, I. H., & Burton, N. A. (2008). Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions. Physical Chemistry Chemical Physics, 10(43), 6500-6508. DOI: 10.1039/b809164a. Publication link: 19b7dfc0-c4c3-4b4e-a1e8-df785adce41f
  • Morgado, C. A., Hillier, I. H., Burton, N. A., & McDouall, J. J. W. (2008). A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions. Physical Chemistry Chemical Physics, 10(19), 2706-2714. DOI: 10.1039/b715514j. Publication link: 6c198c41-f1e7-473e-a26f-98b0afee89cd
  • Vincent, M. A., Hillier, I. H., Morgado, C. A., Burton, N. A., & Shan, X. (2008). The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations. Journal of Chemical Physics, 128(4), [044313]. DOI: 10.1063/1.2828369. Publication link: 660d07f3-236d-4310-b68d-4fd77f9156a5
  • Balta, B., Öztürk, C., Aviyente, V., Vincent, M. A., & Hillier, I. H. (2008). Claisen rearrangement of aliphatic allyl vinyl ethers in the presence of copper(II) bisoxazoline. Journal of Organic Chemistry, 73(13), 4800-4809. DOI: 10.1021/jo800101g. Publication link: fc991e0d-3ce6-419c-b8d6-9859ff8ba407
  • Periyasamy, G., Burton, N. A., Hillier, I. H., & Thomas, J. M. H. (2008). Electron delocalization in the metallabenzenes: A computational analysis of ring currents. Journal of Physical Chemistry A, 112(26), 5960-5972. DOI: 10.1021/jp7106044. Publication link: ac483672-3663-49ca-b771-ad081bbec2c4
  • Sundararajan, M., Campbell, A. J., & Hillier, I. H. (2008). Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations. Journal of Physical Chemistry A, 112(19), 4451-4457. DOI: 10.1021/jp800209p. Publication link: a2a677d5-4a6e-4115-83b8-704c97abbeb9
  • Jayapal, P., Sundararajan, M., Hillier, I. H., & Burton, N. A. (2008). QM/MM studies of Ni-Fe hydrogenases: The effect of enzyme environment on the structure and energies of the inactive and active states. Physical Chemistry Chemical Physics, 10(29), 4249-4257. DOI: 10.1039/b804035d. Publication link: c7abfdb1-9c70-4476-8341-66d7e0fe0a01
  • Sharma, R., McNamara, J. P., Raju, R. K., Vincent, M. A., Hillier, I. H., & Morgado, C. A. (2008). The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections. Physical Chemistry Chemical Physics, 10(19), 2767-2774. DOI: 10.1039/b719764k. Publication link: da88fdc5-74c1-43f4-9aa9-9f7acabfe3b6

2007

  • Robertson, S. H., Pilling, M. J., Jitariu, L. C., & Hillier, I. H. (2007). Master equation methods for multiple well systems: Application to the 1-,2-pentyl system. Physical Chemistry Chemical Physics, 9(31), 4085-4097. DOI: 10.1039/b704736c. Publication link: 4c6df717-99c1-493f-adc5-e01e9544d948
  • Morgado, C., Vincent, M. A., Hillier, I. H., & Shan, X. (2007). Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?Physical Chemistry Chemical Physics, 9(4), 448-451. DOI: 10.1039/b615263e. Publication link: 0820bff1-548f-41f5-8fe0-9955efe1742d
  • Morgado, C. A., McNamara, J. P., Hillier, I. H., Burton, N. A., & Vincent, M. A. (2007). Density functional and semiempirical molecular orbital methods including dispersion corrections for the accurate description of noncovalent interactions involving sulfur-containing molecules. Journal of Chemical Theory and Computation, 3(5), 1656-1664. DOI: 10.1021/ct700072a. Publication link: 0529fdb2-5e44-4754-89a7-da43ba74e4b8
  • Hillier, I., Bader, . U., De Proft, . U., Savin, . U., Bultinck, . U., Mayer, . U., ... Sutcliffe, . U. (2007). General discussion. Faraday Discussions, 135, 237-259. DOI: 10.1039/b615643f. Publication link: 69d21c64-adae-4a4b-90b5-12dc20e5e422
  • Periyasamy, G., Burton, N. A., Hillier, I. H., Vincent, M. A., Disley, H., McMaster, J., & Garner, C. D. (2007). The dithiolene ligand - 'Innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes. Faraday Discussions, 135, 469-488. DOI: 10.1039/b607144a. Publication link: 5637f358-a62b-47e1-b62a-1592a8fb906e
  • Dimelow, R. J., Burton, N. A., & Hillier, I. H. (2007). The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methods. Physical Chemistry Chemical Physics, 9(11), 1318-1323. DOI: 10.1039/b617068d. Publication link: 94ea21f5-3d25-4129-8307-769c5048af8a
  • McNamara, J. P., & Hillier, I. H. (2007). Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules. Physical Chemistry Chemical Physics, 9(19), 2362-2370. DOI: 10.1039/b701890h. Publication link: c3bf177e-eab4-42a0-bdfb-ef35831304b5
  • Sundararajan, M., Hillier, I. H., & Burton, N. A. (2007). Mechanism of nitrite reduction at T2Cu centers: Electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds. Journal of Physical Chemistry B, 111(19), 5511-5517. DOI: 10.1021/jp066852o. Publication link: ead87e7d-998c-4780-97dd-906046f58b8b
  • Periyasamy, G., Sundararajan, M., Hillier, I. H., Burton, N. A., & McDouall, J. J. W. (2007). The binding of nitric oxide at the Cu(I) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures. Physical Chemistry Chemical Physics, 9(20), 2498-2506. DOI: 10.1039/b701083d. Publication link: d4617b26-01e1-4d3f-93c2-7e32cb72040a
  • McNamara, J. P., Berrigan, S. D., & Hillier, I. H. (2007). Semiempirical molecular orbital scheme to study lanthanide(III) complexes: PM3 parameters for europium, gadolinium, and ytterbium. Journal of Chemical Theory and Computation, 3(3), 1014-1027. DOI: 10.1021/ct600304g. Publication link: f3d614b7-17c0-4d42-9dd9-2968a09207c3

2006

  • Barrett, M. L., Harvey, I., Sundararajan, M., Surendran, R., Hall, J. F., Ellis, M. J., ... Hasnain, S. S. (2006). Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties. Biochemistry, 45(9), 2927-2939. DOI: 10.1021/bi052372w. Publication link: 6f3c6320-f0c2-4821-b8d1-b76fc10a9ffa
  • Muslim, A. M., McNamara, J. P., Abdel-Aal, H., Hillier, I. H., & Bryce, R. A. (2006). QM/MM simulations of carbohydrates. In ACS Symposium Series|ACS Symp. Ser.. (Vol. 930, pp. 186-202). Publication link: 6b2821be-6ff1-45b8-8b15-31a7051450d6
  • Sundararajan, M., Hillier, I. H., & Burton, N. A. (2006). Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation. Journal of Physical Chemistry A, 110(2), 785-790. DOI: 10.1021/jp054276a. Publication link: 71b4d154-b113-4e41-a2e2-15a9ef311a29
  • Griffith, G. A., Hillier, I. H., Moralee, A. C., Percy, J. M., Roig, R., & Vincent, M. A. (2006). Interplay of structure and reactivity in a most unusual furan Diels-Alder reaction. Journal of the American Chemical Society, 128(40), 13130-13141. DOI: 10.1021/ja061458p. Publication link: 7b38ae0d-7a9e-4341-ae04-1d6ad4ef14ac
  • Jayapal, P., Sundararajan, M., Hillier, I. H., & Burton, N. A. (2006). Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods. Journal of Organometallic Chemistry, 691(21), 4532-4538. DOI: 10.1016/j.jorganchem.2006.04.013. Publication link: 807c33c7-e90a-44e3-bde4-b60890f50324
  • Paraskevopoulos, K., Sundararajan, M., Surendran, R., Hough, M. A., Eady, R. R., Hillier, I. H., & Hasnain, S. S. (2006). Active site structures and the redox properties of blue copper proteins: Atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin. Dalton Transactions, (25), 3067-3076. DOI: 10.1039/b513942b. Publication link: 8a508092-aa6c-4fee-b888-bb0748c1f861
  • Hillier, I. H., Muslim, A., McNamara, J. P., Abdel-Aal, H., Bryce, R. A., Vliegenthart, J. F. G. (Ed.), & Woods, R. J. (Ed.) (2006). Hybrid QM/MM simulations of carbohydrates. In NMR Spectroscopy and Computer Modeling of Carbohydrates. (pp. 186-202). Washington, DC: American Chemical Society. . Publication link: 0509ff58-3567-4397-b0dc-d13154f122df
  • Mcnamara, J. P., Sundararajan, M., Hillier, I. H., Ge, J., Campbell, A., & Morgado, C. (2006). Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?Journal of Computational Chemistry, 27(12), 1307-1323. DOI: 10.1002/jcc.20403. Publication link: 37ec8bf0-2674-42cf-ab53-206188666df0
  • Dimelow, R. J., Bryce, R. A., Masters, A. J., Hillier, I. H., & Burton, N. A. (2006). Exploring reaction pathways with transition path and umbrella sampling: Application to methyl maltoside. Journal of Chemical Physics, 124(11), [114113]. DOI: 10.1063/1.2172604. Publication link: 36f10499-6e32-4615-8227-f51965c242c9
  • Griffith, G. A., Hillier, I. H., Percy, J. M., Roig, R., & Vincent, M. A. (2006). Quantifying the reactivity of a remarkably long-lived difluorinated enol in acidic methanol via solution kinetics and electronic structure calculations. Journal of Organic Chemistry, 71(21), 8250-8255. DOI: 10.1021/jo061450y. Publication link: 4856da95-a81a-44d7-a358-093172234a8b
  • Morao, I., Periyasamy, G., Hillier, I. H., & Joule, J. A. (2006). The role of tetrahydrobiopterin in catalysis by nitric oxide synthase. Chemical Communications, (33), 3525-3527. DOI: 10.1039/b607426j. Publication link: 4d57f30c-6834-4ccd-97cf-c4de8f6ee6ba
  • Periyasamy, G., Burton, N. A., Hillier, I. H., Vincent, M. A., Disley, H., McMaster, J., & Garner, C. D. (2006). The dithiolene ligand - 'innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes. In General Meeting on Chemical Concepts from Quantum Mechanics. (Vol. 135, pp. 469-488). Royal Soc Chemistry. . Publication link: e35022da-69eb-447d-a1c8-2b06b6ac9652
  • Sundararajan, M., Surendran, R., & Hillier, I. H. (2006). How is NO bound to reduced copper nitrite reductase? A DFT study. Chemical Physics Letters, 418(1-3), 96-99. DOI: 10.1016/j.cplett.2005.10.087. Publication link: d6b37a97-1d17-4bbc-bdf9-a1710da58931
  • Nuñez, S., Tresadern, G., Hillier, I. H., & Burton, N. A. (2006). An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase. Philosophical Transactions of the Royal Society B: Biological Sciences, 361(1472), 1387-1398. DOI: 10.1098/rstb.2006.1867. Publication link: 9d3f2232-442e-420a-9090-557640049739
  • Jayapal, P., Sundararajan, M., Hillier, I. H., & Burton, N. A. (2006). How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. Physical Chemistry Chemical Physics, 8(35), 4086-4094. DOI: 10.1039/b608069c. Publication link: f665de41-84a4-41e4-8197-bf0c88e38934

2005

2004

  • Hillier, I. H., Burton, N. A., Gleeson, M. P., Tresadern, G., & Karwowski, L. (2004). Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling. In Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004.. Publication link: f52904c4-58a6-49ff-9ac0-e60501a72be3
  • Gleeson, M. P., Hillier, I. H., & Burton, N. A. (2004). Theoretical analysis of peptidyl α-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design. Organic and Biomolecular Chemistry, 2(16), 2275-2280. DOI: 10.1039/b402399d. Publication link: fd58461c-e812-455b-8e39-62d134be209a
  • Hillier, I. H., McNamara, J. P., Mohr, M., Wang, H., Rajeev, S., Ge, J., & Sundararajan, M. (2004). Use of semi-empirical MO methods to describe transition metal systems. In Abstracts of Papers, 227th ACS National Meeting, Anaheim, CA, United States, March 28-April 1, 2004.. Publication link: 7870bedc-defa-473f-9205-dfafb8574a1a
  • Bryce, R. A., McNamara, J. P., Hillier, I. H., Muslim, A-M., & Abdel-Aal, H. (2004). Incorporating electronic polarization in modelling of carbohydrates in aqueous solution. In Abstracts of Papers, 227th ACS National Meeting, Anaheim, CA, United States, March 28-April 1, 2004.. Publication link: 2afc4daf-1e80-4d2b-bc21-d5fb22852a33
  • Jitariu, L. C., Masters, A. J., & Hillier, I. H. (2004). The acidity of ferf-butyl alcohol in near- And supercritical water: A polarizable continuum approach. Journal of Chemical Physics, 121(16), 7795-7802. DOI: 10.1063/1.1792231. Publication link: 4369bccd-5e33-4b30-92a0-7a60a2f5e44a
  • Fawcett, J., Moralee, A. C., Percy, J. M., Salafia, V., Vincent, M. A., & Hillier, I. H. (2004). A surprising steric effect on a tandem cycloaddition/ring-opening reaction: Rapid syntheses of difluorinated analogues of (hydroxymethyl)conduritols. Chemical Communications, 10(9), 1062-1063. DOI: 10.1039/b401245c. Publication link: 3e7b53b6-4311-4021-91b4-fe3ae3fb14d9

2003

  • Gleeson, M. P., Burton, N. A., & Hillier, I. H. (2003). Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations. Chemical Communications, 9(17), 2180-2181. DOI: 10.1039/b305790a. Publication link: 333e9da4-d23e-46f6-a748-b37e6bc87db2
  • Steele, H. M., Wright, K., & Hillier, I. H. (2003). A quantum-mechanical study of the (110) surface of sphalerite (ZnS) and its interaction with Pb2+ species. Physics and Chemistry of Minerals, 30(2), 69-75. DOI: 10.1007/s00269-002-0296-9. Publication link: 1cb77ad2-75d5-44f9-9e0d-0053f8a7e3a5
  • Laurence, P. R., & Hillier, I. H. (2003). Towards modelling bioactive glasses: Quantum chemistry studies of the hydrolysis of some silicate structures. Computational Materials Science, 28(1), 63-75. DOI: 10.1016/S0927-0256(03)00057-0. Publication link: 05f8a28c-c14f-4c1c-b980-182f3ef984c8
  • Paul Gleeson, M., Burton, N. A., & Hillier, I. H. (2003). The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant. Physical Chemistry Chemical Physics, 5(19), 4272-4278. DOI: 10.1039/b307416a. Publication link: 0861e8b4-75b6-4a36-8d27-12a639755b07
  • Tantanak, D., Hillier, I. H., & Vincent, M. A. (2003). A theoretical study of the formation of a nitrogen-nitrogen triple bond from RNH2 and NO species: Implications for the selective catalytic reduction of nitrogen oxides. Journal of Molecular Structure: THEOCHEM, 626, 239-246. DOI: 10.1016/S0166-1280(03)00104-0. Publication link: 6b76a541-e723-4e3c-9c3b-606e19c1c964
  • Mohr, M., McNamara, J. P., Wang, H., Rajeev, S. A., Ge, J., Morgado, C. A., & Hillier, I. H. (2003). The use of methods involving semi-empirical molecular orbital theory to study the structure and reactivity of transition metal complexes. Faraday Discussions, 124, 413-428. DOI: 10.1039/b211791f. Publication link: 9e09013a-46f2-4fe1-bbb2-a6b22d83fb87
  • Yong, C. W., Warren, M. C., Hillier, I. H., & Vaughan, D. J. (2003). Theoretical studies of cation adsorption on hdyroxylated α-A12O3 (corundum): Electronic structure calculations. Physics and Chemistry of Minerals, 30(2), 76-87. DOI: 10.1007/s00269-002-0295-x. Publication link: 9c80b1de-b56c-4d10-aca9-dcd63e0b56dd
  • Jitariu, L. C., Jones, L. D., Robertson, S. H., Pilling, M. J., & Hillier, I. H. (2003). Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations.Journal of Physical Chemistry A, 107(41), 8607-8617. DOI: 10.1021/jp034843z, 10.1021/jp034843z. Publication link: 8af3f578-f8f7-46b8-811e-6fbc5486dd49
  • Morao, I., McNamara, J. P., & Hillier, I. H. (2003). Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies. Journal of the American Chemical Society, 125(3), 628-629. DOI: 10.1021/ja027326n. Publication link: d93d1fa4-31b9-4fa6-afd9-836d1d58b7a4
  • Tresadern, G., Faulder, P. F., Gleeson, M. P., Tai, Z., MacKenzie, G., Burton, N. A., & Hillier, I. H. (2003). Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: Hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles. Theoretical Chemistry Accounts, 109(3), 108-117. DOI: 10.1007/s00214-002-0416-0. Publication link: a92f5e77-1c0a-475a-8f66-b0d0f0828448
  • Tresadern, G., Wang, H., Faulder, P. F., Burton, N. A., & Hillier, I. H. (2003). Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: Potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values. Molecular Physics, 101(17), 2775-2784. DOI: 10.1080/0026897031000121271. Publication link: afa6fd9e-2f72-453c-8f9b-48320ce04846
  • Morao, I., Tai, Z., Hillier, I. H., & Burton, N. A. (2003). What form of NG-hydroxy-L-arginine is the intermediate in the mechanism of NO synthase? QM and QM/MM calculations of substrate-active site interactions. Journal of Molecular Structure: THEOCHEM, 632, 277-285. DOI: 10.1016/S0166-1280(03)00305-1. Publication link: eec3a3dd-be1a-4c4d-a51d-7ecd0d018aab

2002

  • Steele, H. M., Wright, K., & Hillier, I. H. (2002). Modelling the adsorption of uranyl on the surface of geothite. Geochimica Et Cosmochimica Acta, 66(8), 1305-1310. DOI: 10.1016/S0016-7037(01)00839-0. Publication link: 473a6f76-0fb6-4ec9-8d78-68006bd2b0f4
  • Blitz, M. A., McKee, K. W., Pilling, M. J., Vincent, M. A., & Hillier, I. H. (2002). Experimental rate measurements for NS + NO, O2 and NO2, and electronic structure calculations of the reaction paths for NS + NO2. Journal of Physical Chemistry A, 106(36), 8406-8410. DOI: 10.1021/jp025508y. Publication link: 896083a5-af5c-4bd9-ba50-714957603dec
  • Tresadern, G., Nunez, S., Faulder, P. F., Wang, H., Hillier, I. H., & Burton, N. A. (2002). Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions. Faraday Discussions, 122, 223-242. DOI: 10.1039/b201183m. Publication link: faccf9cd-2d29-44c7-9faf-00b0500749fb
  • Tresadern, G., McNamara, J. P., Mohr, M., Wang, H., Burton, N. A., & Hillier, I. H. (2002). Calculations of hydrogen tunnelling and enzyme catalysis: A comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase. Chemical Physics Letters, 358(5-6), 489-494. DOI: 10.1016/S0009-2614(02)00654-1. Publication link: b4cd8cac-6a0c-4fb5-b3d9-c4753edc7c01

2001

  • Faulder, P. F., Tresadern, G., Chohan, K. K., Scrutton, N. S., Sutcliffe, M. J., Hillier, I. H., & Burton, N. A. (2001). QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase. Journal of the American Chemical Society, 123(35), 8604-8605. DOI: 10.1021/ja016219a. Publication link: bcf9489e-93f3-4eee-8b04-fb7fa0523de9
  • Jitariu, L. C., Wang, H., Hillier, I. H., & Pilling, M. J. (2001). Unimolecular decomposition of the n-C3H7 radical. Direct dynamics calculation of the thermal rate constant. Physical Chemistry Chemical Physics, 3(12), 2459-2466. DOI: 10.1039/b101195m. Publication link: c764521d-4f11-4bfc-a36b-ac79bebda824
  • Morao, I., Vincent, M. A., & Hillier, I. H. (2001). Do nitrogen-containing oxocarbons exist? Predictions of their stability and aromaticity. Journal of Physical Chemistry A, 105(47), 10689-10693. DOI: 10.1021/jp012889r. Publication link: d6b78bdb-cbb9-4089-a200-978d5581c90e
  • Bryce, R. A., Hillier, I. H., & Naismith, J. H. (2001). Carbohydrate-protein recognition: Molecular dynamics simulations and free energy analysis of oligosaccharide binding to Concanavalin A. Biophysical Journal, 81(3), 1373-1388. DOI: 10.1016/S0006-3495(01)75793-1. Publication link: ecd1ed57-7b1b-43f1-bc1b-48442bdb982d
  • Hillier, I. H., Burton, N. A., Faulder, P., Jitariu, L., & Nicoll, R. M. (2001). Role of quantum mechanical tunneling in enzyme catalysis explored by QM/MM calculations. In Abstracts of Papers - American Chemical Society. (Vol. 221st). Publication link: da166366-b3b9-4300-b7c3-4c986d1fabf9
  • Nicoll, R. M., Hillier, I. H., & Truhlar, D. G. (2001). Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase. Journal of the American Chemical Society, 123(7), 1459-1463. DOI: 10.1021/ja003075b. Publication link: f5e5bb74-22ef-4fd9-b78f-311628bca8b9
  • Mohr, M., Bryce, R. A., & Hillier, I. H. (2001). Quantum chemical studies of carbohydrate reactivity: Acid catalyzed ring opening reactions. Journal of Physical Chemistry A, 105(35), 8216-8222. DOI: 10.1021/jp010901+. Publication link: fcce4eda-fdaa-463b-9b54-b1b155bd85bc
  • Morao, I., & Hillier, I. H. (2001). Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (σp+). Tetrahedron Letters, 42(27), 4429-4431. DOI: 10.1016/S0040-4039(01)00765-1. Publication link: 98c9fe1d-c815-48f9-9171-4c1c0423496f
  • McNamara, J. P., & Hillier, I. H. (2001). Mechanism of the hydrolysis of halogen nitrates in small water clusters studied by electronic structure methods. Journal of Physical Chemistry A, 105(29), 7011-7024. DOI: 10.1021/jp0100304. Publication link: 7ec5430d-2242-4f23-9de4-7249dae69ae7
  • Nicoll, R. M., Hindle, S. A., MacKenzie, G., Hillier, I. H., & Burton, N. A. (2001). Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: Modelling the covalent junction region and application to the enzyme xylose isomerase. Theoretical Chemistry Accounts, 106(1-2), 105-112. DOI: 10.1007/s002140000247. Publication link: 064e31fc-dab5-494e-b797-502b9a60d98b

2000

  • Bryce, R. A., Vincent, M. A., Hillier, I. H., & Hall, R. J. (2000). Structure and stability of galena (PbS) at the interface with aqueous solution: A combined embedded cluster/reaction field study. Journal of Molecular Structure: THEOCHEM, 500, 169-180. DOI: 10.1016/S0166-1280(00)00430-9. Publication link: 3c3ad225-90ee-4bf7-bd53-b0a26442e4eb

1999

  • Akhmatskaya, E. V., Cooper, M. D., Burton, N. A., Masters, A. J., & Hillier, I. H. (1999). Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential. International Journal of Quantum Chemistry, 74(6), 709-719. . Publication link: cf28d2cc-a4c0-4219-b11c-38693691bb6f
  • Vaughn, S. J., Akhmatskaya, E. V., Vincent, M. A., Masters, A. J., & Hillier, I. H. (1999). Monte Carlo simulation of F-(H2O)4 using an ab initio potential. Journal of Chemical Physics, 110(9), 4338-4346. . Publication link: b799917f-634b-4c13-9b3d-bf5baeaa1b49

1998

  • Bryce, R. A., Vincent, M. A., Malcolm, N. O. J., Hillier, I. H., & Burton, N. A. (1998). Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent. Journal of Chemical Physics, 109(8), 3077-3085. DOI: 10.1063/1.476900. Publication link: 59af5394-a63d-4c3b-9c28-eb201d9fccc5
  • Maw, S. A., Bryce, R. A., Hall, R. J., Masters, A. J., & Hillier, I. H. (1998). Integral equation and ab initio study of the effect of solvation on anomeric equilibria in aqueous solution: Application to 4,6-dimethyl-2-methoxytetrahydropyran. Journal of Physical Chemistry B, 102(21), 4089-4095. . Publication link: c66ceae5-3115-435f-9611-ed1e7865ca07

1997

  • Akhmatskaya, E. V., Cooper, M. D., Burton, N. A., Masters, A. J., & Hillier, I. H. (1997). Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential. Chemical Physics Letters, 267(1-2), 105-110. . Publication link: bc3f4e8d-4463-4c7d-8ee6-ea63c30c3e1e
  • Bryce, R. A., Buesnel, R., Hillier, I. H., & Burton, N. A. (1997). A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges. Chemical Physics Letters, 279(5-6), 367-371. . Publication link: 91671669-ff63-4654-b0dc-7578038c8672
  • Akhmatskaya, E. V., Apps, C. J., Hillier, I. H., Masters, A. J., Watt, N. E., & Whitehead, J. C. (1997). Formation of H2SO4 from SO3 and H2O, catalysed in water clusters. Chemical Communications, (7), 707. . Publication link: 73298bb8-6af1-41c6-91f2-e6393cd2e9d9
  • Buesnel, R., Hillier, I. H., & Masters, A. J. (1997). A molecular dynamics study of the conformation of the alanine dipeptide in aqueous solution using a quantum mechanical potential. Molecular Physics, 90(5), 787-792. . Publication link: 47e2d40c-6a1d-4b3c-b633-8abece2086f9
  • Craw, J. S., Hillier, I. H., Morris, G. A., & Vincent, M. A. (1997). Theoretical and experimental studies of the barrier to amine rotation in creatinine: Influence of solvation models and explicit solvation. Molecular Physics, 92(3), 421-427. . Publication link: 440d264c-e73d-4dc9-8e1f-9cc8bdb36381
  • Akhmatskaya, E. V., Apps, C. J., Hillier, I. H., Masters, A. J., Palmer, I. J., Watt, N. E., ... Whitehead, J. C. (1997). Hydrolysis of SO3 and ClONO2 in water clusters: A combined experimental and theoretical study. Journal of the Chemical Society - Faraday Transactions, 93(16), 2775-2779. . Publication link: 2c839188-6c8e-4046-9547-be54295409db

1995

  • Buesnel, R., Hillier, I. H., & Masters, A. J. (1995). Molecular dynamics simulation of the ionization of hydrogen chloride in water clusters using a quantum mechanical potential. Chemical Physics Letters, 247(4-6), 391-394. . Publication link: d8a84278-e944-4b0a-8dfb-8c7403f5f07d
  • Brown, W. B., Hillier, I. H., Masters, A. J., Palmer, I. J., Dos Santos, D. H. V., Stein, M., & Vincent, M. A. (1995). Modelling the photonucleation of water vapour by UV in the presence of oxygen and the absence of pollutants. Faraday Discussions, 100, 253-267. DOI: 10.1039/FD9950000253. Publication link: 4436d7d9-a068-4f47-bf9b-d46b30a26224

1991

  • Green, D. V. S., Hillier, I. H., Morris, G. A., Gensmantel, N., Payling, D. W., & Robinson, D. H. (1991). A semiempirical molecular orbital and dynamic NMR study of conformational isomerism in angiotensin-converting enzyme inhibitors. Journal of Molecular Structure: THEOCHEM, 251(C), 173-193. . Publication link: b084ed84-bb2f-46aa-8fac-e2d8cf13073b

Personal details | Research | Publications

▲ Up to the top