An MC-SCF computation scheme for large scale calculations on polyatomic systems. - Jan Almlöf; Björn Roos; Per E. M. Siegbahn (Comput. Chem., 1978)

Models for the description of the H3O+ and OH- ions in water. - Per E. M. Siegbahn (J. Comput. Chem., 1996)

Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes. - Per E. M. Siegbahn (J. Comput. Chem., 2001)

A comparison of the mechanism for the reductive half-reaction between pea seedling and other copper amine oxidases (CAOs). - Rajeev Prabhakar; Per E. M. Siegbahn (J. Comput. Chem., 2003)

Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441. - Vladimir Pelmenschikov; Kyung-Bin Cho; Per E. M. Siegbahn (J. Comput. Chem., 2004)

Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes. - Marcus Lundberg; Per E. M. Siegbahn (J. Comput. Chem., 2005)

Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase. - Per E. M. Siegbahn; Alexander F. Shestakov (J. Comput. Chem., 2005)

Quantum chemistry applied to the mechanisms of transition metal containing enzymes - Cytochrome c oxidase, a particularly challenging case. - Margareta R. A. Blomberg; Per E. M. Siegbahn (J. Comput. Chem., 2006)

Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study. - Tomasz Borowski; Ewa Broclawik; Christopher J. Schofield; Per E. M. Siegbahn (J. Comput. Chem., 2006)

Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase - A contribution from quantum chemical studies. - S. A. De Marothy; Margareta R. A. Blomberg; Per E. M. Siegbahn (J. Comput. Chem., 2007)

Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR). - Margareta R. A. Blomberg; Per E. M. Siegbahn (J. Comput. Chem., 2016)

Cluster size convergence for the energetics of the oxygen evolving complex in PSII. - Per E. M. Siegbahn; Xichen Li (J. Comput. Chem., 2017)

Is there computational support for an unprotonated carbon in the E4 state of nitrogenase? - Per E. M. Siegbahn (J. Comput. Chem., 2018)

The active E4 structure of nitrogenase studied with different DFT functionals. - Wen-Jie Wei; Per E. M. Siegbahn (J. Comput. Chem., 2021)

Sulfide release and rebinding in the mechanism for nitrogenase. - Per E. M. Siegbahn (J. Comput. Chem., 2024)

The Mechanism of Nitrite Reductase. - Per E. M. Siegbahn (J. Comput. Chem., 2025)