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Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese() complex
Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese() complex
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Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese() complex

Delcey, Mickaël G ; Lindblad, Rebecka ; Timm, Martin ; Bülow, Christine ; Zamudio-Bayer, Vicente ; von Issendorff, Bernd ; Lau, J. Tobias ; Lundberg, Marcus

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.3598-361 [Periódico revisado por pares]

England: Royal Society of Chemistry

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2
Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O 2 Bond
Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O 2 Bond
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Iron L-edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Electronic Structure of the Fe-O 2 Bond

Wilson, Samuel ; Kroll, Thomas ; Decreau, Richard ; Hocking, Rosalie ; Lundberg, Marcus ; Hedman, Britt ; Hodgson, Keith ; Solomon, Edward

Journal of the American Chemical Society, 2013, Vol.135 (3), p.1124 [Periódico revisado por pares]

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3
Protein Environment Facilitates O 2 Binding in Non-Heme Iron Enzyme. An Insight from ONIOM Calculations on Isopenicillin N Synthase (IPNS)
Protein Environment Facilitates O 2 Binding in Non-Heme Iron Enzyme. An Insight from ONIOM Calculations on Isopenicillin N Synthase (IPNS)
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Protein Environment Facilitates O 2 Binding in Non-Heme Iron Enzyme. An Insight from ONIOM Calculations on Isopenicillin N Synthase (IPNS)

Lundberg, Marcus ; Morokuma, Keiji

The journal of physical chemistry. B, 2007-08, Vol.111 (31), p.9380-9389 [Periódico revisado por pares]

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4
Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis
Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis
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Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Lundberg, Marcus ; Kawatsu, Tsutomu ; Vreven, Thom ; Frisch, Michael J ; Morokuma, Keiji

Journal of chemical theory and computation, 2009-01, Vol.5 (1), p.222-234 [Periódico revisado por pares]

United States: American Chemical Society

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5
Oxyl Radical Required for O−O Bond Formation in Synthetic Mn-Catalyst
Oxyl Radical Required for O−O Bond Formation in Synthetic Mn-Catalyst
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Oxyl Radical Required for O−O Bond Formation in Synthetic Mn-Catalyst

Lundberg, Marcus ; Blomberg, Margareta R. A ; Siegbahn, Per E. M

Inorganic chemistry, 2004-01, Vol.43 (1), p.264-274 [Periódico revisado por pares]

United States: American Chemical Society

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6
Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
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Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

Lundberg, Marcus ; Sasakura, Yoko ; Zheng, Guishan ; Morokuma, Keiji

Journal of chemical theory and computation, 2010-04, Vol.6 (4), p.1413-1427 [Periódico revisado por pares]

American Chemical Society

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7
Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?
Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?
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Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?

Lundberg, Marcus ; Siegbahn, Per E M

The Journal of chemical physics, 2005-06, Vol.122 (22), p.224103-224103 [Periódico revisado por pares]

United States

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8
Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective
Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective
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Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective

Lundberg, Marcus ; Borowski, Tomasz

Coordination chemistry reviews, 2013-01, Vol.257 (1), p.277-289 [Periódico revisado por pares]

Elsevier B.V

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9
The Mechanism for Isopenicillin N Synthase from Density-Functional Modeling Highlights the Similarities with Other Enzymes in the 2-His-1-carboxylate Family
The Mechanism for Isopenicillin N Synthase from Density-Functional Modeling Highlights the Similarities with Other Enzymes in the 2-His-1-carboxylate Family
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The Mechanism for Isopenicillin N Synthase from Density-Functional Modeling Highlights the Similarities with Other Enzymes in the 2-His-1-carboxylate Family

Lundberg, Marcus ; Siegbahn, Per E. M ; Morokuma, Keiji

Biochemistry (Easton), 2008-01, Vol.47 (3), p.1031-1042 [Periódico revisado por pares]

United States: American Chemical Society

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10
Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase"
Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase"
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Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase"

Roca-Sanjuán, Daniel ; Lundberg, Marcus ; Mazziotti, David A. ; Lindh, Roland

Journal of computational chemistry, 2012-10, Vol.33 (26), p.2124-2126 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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