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2020 – today
- 2024
[j15]Per E. M. Siegbahn
:
Sulfide release and rebinding in the mechanism for nitrogenase. J. Comput. Chem. 45(32): 2835-2841 (2024)- 2021
- [j14]Wen-Jie Wei, Per E. M. Siegbahn:
The active E4 structure of nitrogenase studied with different DFT functionals. J. Comput. Chem. 42(2): 81-85 (2021)
2010 – 2019
- 2018
- [j13]Per E. M. Siegbahn:
Is there computational support for an unprotonated carbon in the E4 state of nitrogenase? J. Comput. Chem. 39(12): 743-747 (2018) - 2017
- [j12]Per E. M. Siegbahn, Xichen Li:
Cluster size convergence for the energetics of the oxygen evolving complex in PSII. J. Comput. Chem. 38(25): 2157-2160 (2017) - 2016
- [j11]Margareta R. A. Blomberg, Per E. M. Siegbahn:
Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR). J. Comput. Chem. 37(19): 1810-1818 (2016)
2000 – 2009
- 2007
- [j10]S. A. De Marothy, Margareta R. A. Blomberg, Per E. M. Siegbahn:
Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase - A contribution from quantum chemical studies. J. Comput. Chem. 28(2): 528-539 (2007) - 2006
- [j9]Tomasz Borowski, Ewa Broclawik, Christopher J. Schofield, Per E. M. Siegbahn:
Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study. J. Comput. Chem. 27(6): 740-748 (2006) - [j8]Margareta R. A. Blomberg, Per E. M. Siegbahn:
Quantum chemistry applied to the mechanisms of transition metal containing enzymes - Cytochrome c oxidase, a particularly challenging case. J. Comput. Chem. 27(12): 1373-1384 (2006) - 2005
- [j7]Marcus Lundberg, Per E. M. Siegbahn:
Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes. J. Comput. Chem. 26(7): 661-667 (2005) - [j6]Per E. M. Siegbahn, Alexander F. Shestakov:
Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase. J. Comput. Chem. 26(9): 888-898 (2005) - 2004
- [j5]Vladimir Pelmenschikov, Kyung-Bin Cho, Per E. M. Siegbahn:
Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441. J. Comput. Chem. 25(3): 311-321 (2004) - 2003
- [j4]Rajeev Prabhakar, Per E. M. Siegbahn:
A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs). J. Comput. Chem. 24(13): 1599-1609 (2003) - 2001
- [j3]Per E. M. Siegbahn:
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes. J. Comput. Chem. 22(14): 1634-1645 (2001)
1990 – 1999
- 1996
- [j2]Per E. M. Siegbahn:
Models for the description of the H3O+ and OH- ions in water. J. Comput. Chem. 17(9): 1099-1107 (1996)
1970 – 1979
- 1978
- [j1]Jan Almlöf, Björn Roos, Per E. M. Siegbahn:
An MC-SCF computation scheme for large scale calculations on polyatomic systems. Comput. Chem. 2(2): 89-94 (1978)
Coauthor Index
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