2007 |
10 | EE | 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.
Journal of Computational Chemistry 28(2): 528-539 (2007) |
2006 |
9 | EE | 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.
Journal of Computational Chemistry 27(12): 1373-1384 (2006) |
8 | EE | Tomasz Borowski,
Ewa Broclawik,
Christopher J. Schofield,
Per E. M. Siegbahn:
Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study.
Journal of Computational Chemistry 27(6): 740-748 (2006) |
2005 |
7 | EE | Marcus Lundberg,
Per E. M. Siegbahn:
Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes.
Journal of Computational Chemistry 26(7): 661-667 (2005) |
6 | EE | Per E. M. Siegbahn,
Alexander F. Shestakov:
Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase.
Journal of Computational Chemistry 26(9): 888-898 (2005) |
2004 |
5 | EE | Vladimir Pelmenschikov,
Kyung-Bin Cho,
Per E. M. Siegbahn:
Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441.
Journal of Computational Chemistry 25(3): 311-321 (2004) |
2003 |
4 | EE | 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).
Journal of Computational Chemistry 24(13): 1599-1609 (2003) |
2001 |
3 | EE | Per E. M. Siegbahn:
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes.
Journal of Computational Chemistry 22(14): 1634-1645 (2001) |
1996 |
2 | EE | Per E. M. Siegbahn:
Models for the description of the H3O+ and OH- ions in water.
Journal of Computational Chemistry 17(9): 1099-1107 (1996) |
1978 |
1 | EE | Jan Almlöf,
Björn Roos,
Per E. M. Siegbahn:
An MC-SCF computation scheme for large scale calculations on polyatomic systems.
Computers & Chemistry 2(2): 89-94 (1978) |