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Works (28)

Nitrification Mechanisms for the P460 Enzymes

The Journal of Physical Chemistry B
2025-01-09 | Journal article
DOI: 10.1021/acs.jpcb.4c06537
Contributors: Per E. M. Siegbahn
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The energetics of N2 reduction by vanadium containing nitrogenase

Physical Chemistry Chemical Physics
2024 | Journal article
DOI: 10.1039/D3CP04698B
Contributors: Per E. M. Siegbahn; Wen-Jie Wei
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Sulfide release and rebinding in the mechanism for nitrogenase

Journal of Computational Chemistry
2024-12-15 | Journal article
DOI: 10.1002/jcc.27494
Contributors: Per E. M. Siegbahn
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Final E5 to E8 Steps in the Nitrogenase Mechanism for Nitrogen Fixation

The Journal of Physical Chemistry B
2024-10-10 | Journal article
DOI: 10.1021/acs.jpcb.4c04331
Contributors: Per E. M. Siegbahn
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Mechanisms for Methane and Ammonia Oxidation by Particulate Methane Monooxygenase

The Journal of Physical Chemistry B
2024-06-20 | Journal article
DOI: 10.1021/acs.jpcb.4c01807
Contributors: Per E. M. Siegbahn
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Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase

The Journal of Physical Chemistry B
2024-02-01 | Journal article
DOI: 10.1021/acs.jpcb.3c07675
Contributors: Per E. M. Siegbahn
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Can the E1 state in nitrogenase tell if there is an activation process prior to catalysis?

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D2CP05642A
Contributors: Per E. M. Siegbahn
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The mechanism for N2 activation in the E4 – state of nitrogenase

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D3CP02851H
Contributors: Per E. M. Siegbahn
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Is There a Different Mechanism for Water Oxidation in Higher Plants?

The Journal of Physical Chemistry B
2023-08-03 | Journal article
DOI: 10.1021/acs.jpcb.3c03029
Contributors: Yu-Tian Song; Xi-Chen Li; Per E. M. Siegbahn
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Theoretical Study of the Catalytic Mechanism of the Cu-Only Superoxide Dismutase

The Journal of Physical Chemistry B
2023-06-01 | Journal article
DOI: 10.1021/acs.jpcb.3c02175
Contributors: Yun-Jie Pang; Xi-Chen Li; Per E. M. Siegbahn; Guang-Ju Chen; Hong-Wei Tan
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How Protons Move in Enzymes─The Case of Nitrogenase

The Journal of Physical Chemistry B
2023-03-16 | Journal article
DOI: 10.1021/acs.jpcb.2c08567
Contributors: Per E. M. Siegbahn
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Computational modeling of redox enzymes

FEBS Letters
2023-01 | Journal article
DOI: 10.1002/1873-3468.14512
Contributors: Per E. M. Siegbahn
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Energetics for CO2 Reduction by Molybdenum-Containing Formate Dehydrogenase

The Journal of Physical Chemistry B
2022-03-03 | Journal article
DOI: 10.1021/acs.jpcb.2c00151
Contributors: Per E. M. Siegbahn
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A Mechanism for Nitrogenase Including Loss of a Sulfide

Chemistry – A European Journal
2022-02-24 | Journal article
DOI: 10.1002/chem.202103745
Contributors: Wen‐Jie Wei; Per E. M. Siegbahn
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A quantum chemical approach for the mechanisms of redox-active metalloenzymes

RSC Advances
2021 | Journal article
DOI: 10.1039/D0RA10412D
Contributors: Per E. M. Siegbahn
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The active E4 structure of nitrogenase studied with different DFT functionals

Journal of Computational Chemistry
2021-01-15 | Journal article
DOI: 10.1002/jcc.26435
Contributors: Wen‐Jie Wei; Per E. M. Siegbahn
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Energetics for Proton Reduction in FeFe Hydrogenase

The Journal of Physical Chemistry A
2020-12-17 | Journal article
DOI: 10.1021/acs.jpca.0c08705
Contributors: Per E. M. Siegbahn; Rong-Zhen Liao
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Insights into the Chemical Reactivity in Acetyl-CoA Synthase

Inorganic Chemistry
2020-10-19 | Journal article
DOI: 10.1021/acs.inorgchem.0c02139
Contributors: Shi-Lu Chen; Per E. M. Siegbahn
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A Theoretical Study of the Recently Suggested MnVII Mechanism for O–O Bond Formation in Photosystem II

The Journal of Physical Chemistry A
2020-10-01 | Journal article
DOI: 10.1021/acs.jpca.0c05135
Contributors: Xi-Chen Li; Jing Li; Per E. M. Siegbahn
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Theoretical Study of O2 Reduction and Water Oxidation in Multicopper Oxidases

The Journal of Physical Chemistry A
2020-07-16 | Journal article
DOI: 10.1021/acs.jpca.0c03385
Contributors: Per E. M. Siegbahn
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Harnessing Noninnocent Porphyrin Ligand to Circumvent Fe-Hydride Formation in the Selective Fe-Catalyzed CO2 Reduction in Aqueous Solution

ACS Catalysis
2020-06-05 | Journal article
DOI: 10.1021/acscatal.0c00559
Contributors: Ya-Qiong Zhang; Jia-Yi Chen; Per E. M. Siegbahn; Rong-Zhen Liao
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The Energetics of Hydrogen Molecule Oxidation in NiFe-hydrogenase

ACS Catalysis
2020-05-15 | Journal article
DOI: 10.1021/acscatal.0c00396
Contributors: Per E. M. Siegbahn; Rong-Zhen Liao
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The mechanism for nitrogenase including all steps

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/C9CP02073J
Contributors: Per E. M. Siegbahn
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Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase

Inorganic Chemistry
2019-06-17 | Journal article
DOI: 10.1021/acs.inorgchem.9b00644
Contributors: Rong-Zhen Liao; Per E. M. Siegbahn
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The S2 to S3 transition for water oxidation in PSII (photosystem II), revisited

Physical Chemistry Chemical Physics
2018 | Journal article
DOI: 10.1039/C8CP03720E
Contributors: Per E. M. Siegbahn
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Is there computational support for an unprotonated carbon in the E4 state of nitrogenase?

Journal of Computational Chemistry
2018-05-05 | Journal article
DOI: 10.1002/jcc.25145
Contributors: Per E. M. Siegbahn
Source: check_circle
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A Major Structural Change of the Homocitrate Ligand of Probable Importance for the Nitrogenase Mechanism

Inorganic Chemistry
2018-02-05 | Journal article
DOI: 10.1021/acs.inorgchem.7b02493
Contributors: Per E. M. Siegbahn
Source: check_circle
Crossref

Cluster size convergence for the energetics of the oxygen evolving complex in PSII

Journal of Computational Chemistry
2017-09-30 | Journal article
DOI: 10.1002/jcc.24863
Contributors: Per E. M. Siegbahn; Xichen Li
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Peer review (31 reviews for 11 publications/grants)

Review activity for ACS catalysis. (4)
Review activity for ACS omega. (2)
Review activity for Biochemistry. (1)
Review activity for Inorganic chemistry. (5)
Review activity for Journal of chemical theory and computation : (2)
Review activity for Journal of physical chemistry. (1)
Review activity for Journal of the American Chemical Society. (9)
Review activity for Nature Catalysis. (1)
Review activity for The journal of physical chemistry letters. (3)
Review activity for The journal of physical chemistry. (2)
Review activity for The journal of physical chemistry. (1)
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