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Ian Hillier - Publications

Affiliations: 
1960-1964 Chemistry Imperial College London, London, England, United Kingdom 
 1964-1966 Chemistry University of Chicago, Chicago, IL 
 1966- Chemistry University of Manchester, Manchester, England, United Kingdom 
Area:
computational chemistry
Website:
https://www.manchester.ac.uk/research/Ian.Hillier/
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37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2013 Sundararajan M, Hillier IH. [Fe]-, [Ni-Fe]-, and [Fe-Fe]-Hydrogenases Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 551-567. DOI: 10.1016/B978-0-08-097774-4.00925-6  0.552
2011 Sundararajan M, Assary RS, Hillier IH, Vaughan DJ. 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 (Cambridge, England : 2003). 40: 11156-63. PMID 21837318 DOI: 10.1039/C1Dt10700C  0.696
2011 Sundararajan M, Campbell AJ, Hillier IH. 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; discussion . PMID 21322485 DOI: 10.1039/C003830J  0.618
2009 Austin JP, Sundararajan M, Vincent MA, Hillier IH. The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods. Dalton Transactions (Cambridge, England : 2003). 5902-9. PMID 19623391 DOI: 10.1039/B901724K  0.628
2009 Austin JP, Burton NA, Hillier IH, Sundararajan M, Vincent MA. Which density functional should be used to study actinyl complexes? Physical Chemistry Chemical Physics : Pccp. 11: 1143-5. PMID 19209355 DOI: 10.1039/B821577D  0.582
2008 Jayapal P, Sundararajan M, Hillier IH, Burton NA. 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 : Pccp. 10: 4249-57. PMID 18633545 DOI: 10.1039/B804035D  0.633
2008 Sundararajan M, Campbell AJ, Hillier IH. Catalytic cycles for the reduction of [UO2]2+ by cytochrome c7 proteins proposed from DFT calculations. The Journal of Physical Chemistry. A. 112: 4451-7. PMID 18386882 DOI: 10.1021/Jp800209P  0.615
2008 Jayapal P, Robinson D, Sundararajan M, Hillier IH, McDouall JJ. High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases. Physical Chemistry Chemical Physics : Pccp. 10: 1734-8. PMID 18350177 DOI: 10.1039/B719980E  0.631
2007 Periyasamy G, Sundararajan M, Hillier IH, Burton NA, McDouall JJ. 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 : Pccp. 9: 2498-506. PMID 17508082 DOI: 10.1039/B701083D  0.621
2007 Sundararajan M, Hillier IH, Burton NA. Mechanism of nitrite reduction at T2Cu centers: electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds. The Journal of Physical Chemistry. B. 111: 5511-7. PMID 17455972 DOI: 10.1021/Jp066852O  0.618
2006 Jayapal P, Sundararajan M, Hillier IH, Burton NA. How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. Physical Chemistry Chemical Physics : Pccp. 8: 4086-94. PMID 17028697 DOI: 10.1039/B608069C  0.619
2006 McNamara JP, Sundararajan M, Hillier IH, Ge J, Campbell A, Morgado C. Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules? Journal of Computational Chemistry. 27: 1307-23. PMID 16786543 DOI: 10.1002/Jcc.20403  0.606
2006 Paraskevopoulos K, Sundararajan M, Surendran R, Hough MA, Eady RR, Hillier IH, Hasnain SS. 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 (Cambridge, England : 2003). 3067-76. PMID 16786065 DOI: 10.1039/B513942B  0.631
2006 Barrett ML, Harvey I, Sundararajan M, Surendran R, Hall JF, Ellis MJ, Hough MA, Strange RW, Hillier IH, Hasnain SS. Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties. Biochemistry. 45: 2927-39. PMID 16503647 DOI: 10.1021/Bi052372W  0.61
2006 Sundararajan M, Hillier IH, Burton NA. Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation. The Journal of Physical Chemistry. A. 110: 785-90. PMID 16405354 DOI: 10.1021/Jp054276A  0.634
2006 Jayapal P, Sundararajan M, Hillier IH, Burton NA. Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods Journal of Organometallic Chemistry. 691: 4532-4538. DOI: 10.1016/J.Jorganchem.2006.04.013  0.631
2006 Sundararajan M, Surendran R, Hillier IH. How is NO bound to reduced copper nitrite reductase? A DFT study Chemical Physics Letters. 418: 96-99. DOI: 10.1016/J.Cplett.2005.10.087  0.579
2005 McNamara JP, Sundararajan M, Hillier IH. Development of parameter sets for semi-empirical MO calculations of transition metal systems: iron parameters for iron-sulfur proteins. Journal of Molecular Graphics & Modelling. 24: 128-37. PMID 16122959 DOI: 10.1016/J.Jmgm.2005.07.001  0.633
2005 Sundararajan M, McNamara JP, Mohr M, Hillier IH, Wang H. A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins. Biochemical Society Transactions. 33: 20-1. PMID 15667253 DOI: 10.1042/Bst0330020  0.608
2005 Morgado CA, McNamara JP, Hillier IH, Sundararajan M. The structure and spin-states of some Fe(III) mimics of nitrile hydratase, studied by DFT and ONIOM(DFT:PM3) calculations Molecular Physics. 103: 905-923. DOI: 10.1080/00268970512331340583  0.626
2005 Sundararajan M, McNamara JP, Hillier IH, Wang H, Burton NA. The development of a PM3 parameter set to describe iron-sulfur proteins Chemical Physics Letters. 404: 9-12. DOI: 10.1016/J.Cplett.2005.01.045  0.615
1992 Gould IR, Vincent MA, Hillier I, Lapinski L, Nowak MJ. A new theoretical prediction of the infrared spectra of cytosine tautomers Spectrochimica Acta Part a: Molecular Spectroscopy. 48: 811-818. DOI: 10.1016/0584-8539(92)80075-8  0.305
1989 Gould IR, Hillier IH. Accurate calculations of the relative energies of the tautomers of cytosine and guanine Chemical Physics Letters. 161: 185-187. DOI: 10.1016/0263-7855(90)80074-P  0.337
1988 Smith S, Hillier I, Guest MF. A theoretical study of the ion structures produced by the reaction of the s-propyl cation with water Journal of the Chemical Society-Perkin Transactions 1. 1099-1101. DOI: 10.1039/P29880001099  0.316
1974 Connor JA, Derrick LMR, Hall MB, Hillier IH, Guest MF, Higginson BR, Lloyd DR. The electronic structure of transition metal complexes containing organic ligands: 1. Low and high energy photoelectron spectra and ab initio scf mo calculations of iron tricarbonyl butadiene Molecular Physics. 28: 1193-1205. DOI: 10.1080/00268977400102511  0.509
1973 Connor JA, Hall MB, Hillier IH, Meredith WNE, Barber M, Herd Q. High energy photoelectron spectroscopy of transition metal complexes. Part 3.—Direct measurement and interpretation of the core level shifts between free and complexed CO, and the bonding in some substituted manganese pentacarbonyls J. Chem. Soc., Faraday Trans. 2. 69: 1677-1684. DOI: 10.1039/F29736901677  0.489
1973 Barber M, Connor JA, Derrick LMR, Hall MB, Hillier IH. High energy photoelectron spectroscopy of transition metal complexes. Part 2. - Metallocenes Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 69: 559-562. DOI: 10.1039/F29736900559  0.416
1973 LLOYD MK, MCCLEVERTY JA, ORCHARD DS, CONNOR JA, HALL MB, HILLIER IH, JONES EM, MCEWEN GK. ChemInform Abstract: ELECTROCHEMICAL OXIDATION OF ORGANOMETALLIC COMPLEXES, CARBENE AND LEWIS BASE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN CARBONYLS Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197346371  0.371
1973 BARBER M, CONNOR JA, DERRICK LMR, HALL MB, HILLIER IH. ChemInform Abstract: HOCHENERGIE-PHOTOELEKTRONENSPEKTROSKOPIE VON UEBERGANGSMETALLKOMPLEXEN 2. MITT. METALLOCENE Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197320376  0.3
1972 Barber M, Connor JA, Guest MF, Hall MB, Hillier IH, Meredith WNE. High energy photoelectron spectroscopy of transition metal complexes. Part 1.—Bonding in substituted and unsubstituted first row carbonyls Faraday Discuss. Chem. Soc.. 54: 219-226. DOI: 10.1039/Dc9725400219  0.469
1967 Hillier IH, Rice SA. Intermediate excitons in molecular crystals: a study of the excited states of crystalline iodine. The Journal of Chemical Physics. 47: 498-508. PMID 6065460 DOI: 10.1063/1.1711922  0.392
1967 Hillier IH, Rice SA. Comments on the Influence of Intermediate Excitons and Exchange Forces on the Interaction in Molecular Crystals: The Crystal Structure of Chlorine The Journal of Chemical Physics. 46: 3881-3889. DOI: 10.1063/1.1840459  0.403
1966 Hillier IH, Glass L, Rice SA. Theoretical Studies of Transannular Interactions. II. The Triplet States of the Paracyclophanes The Journal of Chemical Physics. 45: 3015-3021. DOI: 10.1063/1.1728056  0.437
1966 Hillier IH, Rice SA. Theoretical Studies of Transannular Interactions. IV. The Electronic States of the Paracyclophane Anion The Journal of Chemical Physics. 45: 4639-4642. DOI: 10.1063/1.1727548  0.434
1966 Hillier IH, Glass L, Rice SA. Theoretical Studies of Transannular Interactions. III. The Absorption and Emission Spectra of a Multilayered Paracyclophane Journal of the American Chemical Society. 88: 5063-5067. DOI: 10.1021/Ja00974A003  0.331
1966 Vala MT, Hillier IH, Rice SA, Jortner J. Theoretical studies of transannular interactions. I. Benzene excimer fluorescence and the singlet states of the paracyclophanes The Journal of Chemical Physics. 44: 23-35.  0.558
1965 Hillier IH, Rice SA. A CONJECTURE ON CONFORMATIONS LEADING TO ENERGY TRAPPING IN HELICAL POLYMERS. Proceedings of the National Academy of Sciences of the United States of America. 53: 973-9. PMID 16591280 DOI: 10.1073/PNAS.53.5.973  0.302
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