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Lundberg, Marcus, Siegbahn, Per E. M. (2005) Agreement between experiment and hybrid DFT calculations for O?H bond dissociation enthalpies in manganese complexes. Journal of Computational Chemistry, 26 (7). 661-667 doi:10.1002/jcc.20206

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Reference TypeJournal (article/letter/editorial)
TitleAgreement between experiment and hybrid DFT calculations for O?H bond dissociation enthalpies in manganese complexes
JournalJournal of Computational Chemistry
AuthorsLundberg, MarcusAuthor
Siegbahn, Per E. M.Author
Year2005 (May)Volume26
Issue7
PublisherWiley
DOIdoi:10.1002/jcc.20206Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3148482Long-form Identifiermindat:1:5:3148482:0
GUID0
Full ReferenceLundberg, Marcus, Siegbahn, Per E. M. (2005) Agreement between experiment and hybrid DFT calculations for O?H bond dissociation enthalpies in manganese complexes. Journal of Computational Chemistry, 26 (7). 661-667 doi:10.1002/jcc.20206
Plain TextLundberg, Marcus, Siegbahn, Per E. M. (2005) Agreement between experiment and hybrid DFT calculations for O?H bond dissociation enthalpies in manganese complexes. Journal of Computational Chemistry, 26 (7). 661-667 doi:10.1002/jcc.20206
In(2005, May) Journal of Computational Chemistry Vol. 26 (7) Wiley

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Lundberg, Marcus, Blomberg, Margareta R. A., Siegbahn, Per E. M. (2004) Oxyl Radical Required for O−O Bond Formation in Synthetic Mn-Catalyst. Inorganic Chemistry, 43 (1) 264-274 doi:10.1021/ic0348188
Lundberg, Marcus, Siegbahn, Per E.M. (2005) Minimum energy spin crossings for an O–O bond formation reaction. Chemical Physics Letters, 401. 347-351 doi:10.1016/j.cplett.2004.11.068
Borowski, Tomasz, Broclawik, Ewa, Schofield, Christopher J., Siegbahn, Per E. M. (2006) Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study. Journal of Computational Chemistry, 27 (6). 740-748 doi:10.1002/jcc.20384
Lundberg, Marcus, Siegbahn, Per E. M. (2005) Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?. The Journal of Chemical Physics, 122 (22). 224103pp. doi:10.1063/1.1926277
Siegbahn, Per E. M. (2024) Sulfide release and rebinding in the mechanism for nitrogenase. Journal of Computational Chemistry, 45 (32). doi:10.1002/jcc.27494
Lundberg, Marcus, Siegbahn, Per E. M. (2005) Optimized Spin Crossings and Transition States for Short-range Electron Transfer in Transition Metal Dimers. The Journal of Physical Chemistry B, 109 (20). 10513-10520 doi:10.1021/jp051116q
Siegbahn, Per E. M. (2025) The Mechanism of Nitrite Reductase. Journal of Computational Chemistry, 46 (8). doi:10.1002/jcc.70088
Siegbahn, Per E. M., Shestakov, Alexander F. (2005) Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase. Journal of Computational Chemistry, 26 (9). 888-898 doi:10.1002/jcc.20230
Lundberg, Marcus (2012) Understanding cross-boundary events in ONIOM QM:QM' calculations. Journal of Computational Chemistry, 33 (4). 406-415 doi:10.1002/jcc.21982
Wei, Wen‐Jie, Siegbahn, Per E. M. (2021) The active E4 structure of nitrogenase studied with different DFT functionals. Journal of Computational Chemistry, 42 (2) 81-85 doi:10.1002/jcc.26435
Siegbahn, Per E. M. (2018) Is there computational support for an unprotonated carbon in the E4 state of nitrogenase?. Journal of Computational Chemistry, 39 (12). 743-747 doi:10.1002/jcc.25145
 
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