Per E. M. Siegbahn

16 papers Journal 16

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	The Mechanism of Nitrite Reductase. J. Comput. Chem. Per E. M. Siegbahn
2024	J	`jnl`	Sulfide release and rebinding in the mechanism for nitrogenase. J. Comput. Chem. Per E. M. Siegbahn
2021	J	`jnl`	The active E4 structure of nitrogenase studied with different DFT functionals. J. Comput. Chem. Wen-Jie Wei, Per E. M. Siegbahn
2018	J	`jnl`	Is there computational support for an unprotonated carbon in the E4 state of nitrogenase? J. Comput. Chem. Per E. M. Siegbahn
2017	J	`jnl`	Cluster size convergence for the energetics of the oxygen evolving complex in PSII. J. Comput. Chem. Per E. M. Siegbahn, Xichen Li
2016	J	`jnl`	Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR). J. Comput. Chem. Margareta R. A. Blomberg, Per E. M. Siegbahn
2007	J	`jnl`	Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase - A contribution from quantum chemical studies. J. Comput. Chem. S. A. De Marothy, Margareta R. A. Blomberg, Per E. M. Siegbahn
2006	J	`jnl`	Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study. J. Comput. Chem. Tomasz Borowski, Ewa Broclawik, Christopher J. Schofield, Per E. M. Siegbahn
2006	J	`jnl`	Quantum chemistry applied to the mechanisms of transition metal containing enzymes - Cytochrome c oxidase, a particularly challenging case. J. Comput. Chem. Margareta R. A. Blomberg, Per E. M. Siegbahn
2005	J	`jnl`	Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes. J. Comput. Chem. Marcus Lundberg, Per E. M. Siegbahn
2005	J	`jnl`	Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase. J. Comput. Chem. Per E. M. Siegbahn, Alexander F. Shestakov
2004	J	`jnl`	Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441. J. Comput. Chem. Vladimir Pelmenschikov, Kyung-Bin Cho, Per E. M. Siegbahn
2003	J	`jnl`	A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs). J. Comput. Chem. Rajeev Prabhakar, Per E. M. Siegbahn
2001	J	`jnl`	Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes. J. Comput. Chem. Per E. M. Siegbahn
1996	J	`jnl`	Models for the description of the H3O+ and OH- ions in water. J. Comput. Chem. Per E. M. Siegbahn
1978	J	`jnl`	An MC-SCF computation scheme for large scale calculations on polyatomic systems. Comput. Chem. Jan Almlöf, Björn Roos, Per E. M. Siegbahn