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Jayapal, Prabha, Robinson, David, Sundararajan, Mahesh, Hillier, Ian H., McDouall, Joseph 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). 1734pp. doi:10.1039/b719980e

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Reference TypeJournal (article/letter/editorial)
TitleHigh level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases
JournalPhysical Chemistry Chemical Physics
AuthorsJayapal, PrabhaAuthor
Robinson, DavidAuthor
Sundararajan, MaheshAuthor
Hillier, Ian H.Author
McDouall, Joseph J. W.Author
Year2008Volume10
Issue13
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/b719980eSearch in ResearchGate
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Mindat Ref. ID4010384Long-form Identifiermindat:1:5:4010384:8
GUID0
Full ReferenceJayapal, Prabha, Robinson, David, Sundararajan, Mahesh, Hillier, Ian H., McDouall, Joseph 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). 1734pp. doi:10.1039/b719980e
Plain TextJayapal, Prabha, Robinson, David, Sundararajan, Mahesh, Hillier, Ian H., McDouall, Joseph 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). 1734pp. doi:10.1039/b719980e
In(2008) Physical Chemistry Chemical Physics Vol. 10 (13) Royal Society of Chemistry (RSC)

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Periyasamy, Ganga, Sundararajan, Mahesh, Hillier, Ian H., Burton, Neil A., McDouall, Joseph 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). 2498pp. doi:10.1039/b701083d
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Sundararajan, Mahesh, Assary, Rajeev S., Hillier, Ian H., Vaughan, David 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). 11156pp. doi:10.1039/c1dt10700c
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