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1

The catalytic cycle of catechol oxidase

Per E. M. Siegbahn

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 439 KB

english, 2004

2

Quantum Chemical Studies of Mechanisms for Metalloenzymes

Blomberg, Margareta R. A., Borowski, Tomasz, Himo, Fahmi, Liao, Rong-Zhen, Siegbahn, Per E. M.

Journal:

Chemical Reviews

Year:

2014

Language:

english

File:

PDF, 21.56 MB

english, 2014

3

Quantum chemical modeling of CO oxidation by the active site of molybdenum CO dehydrogenase

Per E. M. Siegbahn, Alexander F. Shestakov

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 211 KB

english, 2005

4

Quantum Chemical Studies of Radical-Containing Enzymes

Fahmi Himo, Per E. M. Siegbahn

Journal:

Year:

2003

File:

PDF, 69 KB

2003

5

Double ionization of methane

Per E.M. Siegbahn

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 988 KB

english, 1982

6

A theoretical study on the binding of O2, NO and CO to heme proteins

L. Mattias Blomberg, Margareta R.A. Blomberg, Per E.M. Siegbahn

Journal:

Journal of Inorganic Biochemistry

Year:

2005

Language:

english

File:

PDF, 499 KB

english, 2005

7

On the internally contracted multireference CI method with full contraction

Per E. M. Siegbahn, Mats Svensson

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 498 KB

english, 1992

8

A comparativeab initiostudy of ethylene, acetylene and benzene

Inga Fischer-Hjalmars, Per Siegbahn

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1973

Language:

english

File:

PDF, 850 KB

english, 1973

9

The bonding in second row transition metal dihydrides, difluorides and dichlorides

Per E. M. Siegbahn

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1994

Language:

english

File:

PDF, 835 KB

english, 1994

10

DFT Study on the Catalytic Reactivity of a Functional Model Complex for Intradiol-Cleaving Dioxygenases

Georgiev, Valentin, Noack, Holger, Borowski, Tomasz, Blomberg, Margareta R. A., Siegbahn, Per E. M.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 1.63 MB

english, 2010

11

N-terminal pro-brain natriuretic peptide in relation to inflammation, myocardial necrosis, and the effect of an invasive strategy in unstable coronary artery disease

Tomas Jernberg, Bertil Lindahl, Agneta Siegbahn, Bertil Andren, Gunnar Frostfeldt, Bo Lagerqvist, Mats Stridsberg, Per Venge, Lars Wallentin

Journal:

Journal of the American College of Cardiology

Year:

2003

Language:

english

File:

PDF, 187 KB

english, 2003

12

Strength of the metal-olefin bond in titanium complexes related to Ziegler-Natta catalysis. A theoretical model study of a square-pyramidal active center postulated to be found in titanium halide-based catalysts

Jensen, Vidar R., Ystenes, Martin, Waernmark, Kenneth, Aakermark, Bjoern, Svennson, Mats, Siegbahn, Per E. M., Blomberg, Margareta R. A.

Journal:

Organometallics

Year:

1994

Language:

english

File:

PDF, 963 KB

english, 1994

13

Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release

Siegbahn, Per E.M.

Journal:

Biochimica et Biophysica Acta (BBA) - Bioenergetics

Year:

2013

Language:

english

File:

PDF, 3.02 MB

english, 2013

14

A New Intermolecular Interaction: UnconventionalHydrogen Bonds with Element−Hydride Bonds as ProtonAcceptor

Siegbahn, Per E. M., Eisenstein, Odile, Rheingold, Arnold L., Koetzle, Thomas F.

Journal:

Accounts of Chemical Research

Year:

1996

Language:

english

File:

PDF, 321 KB

english, 1996

15

Mechanism for Catechol Ring-Cleavage by Non-Heme Iron Extradiol Dioxygenases

Siegbahn, Per E. M., Haeffner, Fredrik

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 334 KB

english, 2004

16

Quantum Chemical Studies of Radical-Containing Enzymes

Himo, Fahmi, Siegbahn, Per E. M.

Journal:

Chemical Reviews

Year:

2003

Language:

english

File:

PDF, 769 KB

english, 2003

17

Current status of the multiconfiguration?configuration interaction (MC?CI) method as applied to molecules containing transition-metal atoms

Siegbahn, Per E. M.

Journal:

Faraday Symposia of the Chemical Society

Year:

1984

Language:

english

File:

PDF, 1.10 MB

english, 1984

18

Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity

Arafa, Wael A. A., Kärkäs, Markus D., Lee, Bao-Lin, Åkermark, Torbjörn, Liao, Rong-Zhen, Berends, Hans-Martin, Messinger, Johannes, Siegbahn, Per E. M., Åkermark, Björn

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 4.17 MB

english, 2014

19

Reaction Mechanism of Water Oxidation Catalyzed by Iron Tetraamido Macrocyclic Ligand Complexes - A DFT Study

Liao, Rong-Zhen, Li, Xi-Chen, Siegbahn, Per E. M.

Journal:

European Journal of Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 2.55 MB

english, 2014

20

Versatile high-repetition-rate phase-locked chopper system for fast timing experiments in the vacuum ultraviolet and x-ray spectral region

Plogmaker, Stefan, Linusson, Per, Eland, John H. D., Baker, Neville, Johansson, Erik M. J., Rensmo, Håkan, Feifel, Raimund, Siegbahn, Hans

Journal:

Review of Scientific Instruments

Year:

2012

Language:

english

File:

PDF, 898 KB

english, 2012

21

Model studies of the chemisorption of hydrogen and oxygen on Cu(100)

Mattsson, Anders, Panas, Itai, Siegbahn, Per, Wahlgren, Ulf, Akeby, Hans

Journal:

Physical Review B

Year:

1987

Language:

english

File:

PDF, 600 KB

english, 1987

22

Ab initio calculations on the H 4 van der Waals dimer: perturbation dispersion energy versus CI treatment

Jaszuński, Michał, Kochanski, Elise, Siegbahn, Per

Journal:

Molecular Physics

Year:

1977

Language:

english

File:

PDF, 487 KB

english, 1977

23

Alternative mechanisms for O 2 release and O–O bond formation in the oxygen evolving complex of photosystem II

Li, Xichen, Siegbahn, Per E. M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.44 MB

english, 2015

24

Singlet and triplet potential surfaces for the nickel-ethylene [Ni(C2H4)] complex. A CASSCF-CI study

Widmark, Per Olof, Roos, Bjoern O., Siegbahn, Per E. M.

Journal:

Journal of Physical Chemistry

Year:

1985

Language:

english

File:

PDF, 922 KB

english, 1985

25

A theoretical study of NiH Optical spectrum and potential curves

Blomberg, Margareta R.A., Siegbahn, Per E.M., Roos, Björn O.

Journal:

Molecular Physics

Year:

1982

Language:

english

File:

PDF, 9.83 MB

english, 1982

26

A Major Structural Change of the Homocitrate Ligand of Probable Importance for the Nitrogenase Mechanism

Siegbahn, Per E. M.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 701 KB

english, 2018

27

Models for the description of the H3O+ and OH? ions in water

Siegbahn, Per E. M.

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 875 KB

english, 1996

28

New aspects of H2 activation by nickel–iron hydrogenase

Maria Pavlov, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 240 KB

english, 1999

29

Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins

Fahmi Himo, Leif A. Eriksson, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 180 KB

english, 2000

30

Theoretical study of the mechanism of peptide ring formation in green fluorescent protein

Per E. M. Siegbahn, Maria Wirstam, Marc Zimmer

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 372 KB

english, 2001

31

Two Faces of a Biomimetic Non-Heme HOFeVO Oxidant: Olefin Epoxidation versus cis-Dihydroxylation

Arianna Bassan, Margareta R. A. Blomberg, Per E. M. Siegbahn, Lawrence Que Jr.

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 406 KB

english, 2005

32

Two Faces of a Biomimetic Non-Heme HOFeVO Oxidant: Olefin Epoxidation versus cis-Dihydroxylation

Arianna Bassan, Margareta R. A. Blomberg, Per E. M. Siegbahn, Lawrence Que Jr.

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 406 KB

english, 2005

33

Mechanism of Aromatic Hydroxylation by an Activated FeIVO Core in Tetrahydrobiopterin-Dependent Hydroxylases

Arianna Bassan, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 402 KB

english, 2003

34

Mechanism of Dioxygen Activation in 2-Oxoglutarate-Dependent Enzymes: A Hybrid DFT Study

Tomasz Borowski, Arianna Bassan, Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 283 KB

english, 2004

35

Mechanism of Dioxygen Cleavage in Tetrahydrobiopterin-Dependent Amino Acid Hydroxylases

Arianna Bassan, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 325 KB

english, 2003

36

A Density Functional Study on a Biomimetic Non-Heme Iron Catalyst: Insights into Alkane Hydroxylation by a Formally HOFeVO Oxidant

Arianna Bassan, Margareta R. A. Blomberg, Per E. M. Siegbahn, Lawrence Que Jr.

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 454 KB

english, 2005

37

Ethylene Biosynthesis by 1-Aminocyclopropane-1-Carboxylic Acid Oxidase: A DFT Study

Arianna Bassan, Tomasz Borowski, Christopher J. Schofield, Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 601 KB

english, 2006

38

OO Bond Formation in the S4 State of the Oxygen-Evolving Complex in Photosystem II

Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 319 KB

english, 2006

39

Reaction Mechanism of Apocarotenoid Oxygenase (ACO): A DFT Study

Tomasz Borowski, Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 866 KB

english, 2008

40

A Structure-Consistent Mechanism for Dioxygen Formation in Photosystem II

Per E. M. Siegbahn

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 490 KB

english, 2008

41

Density Functional Calculations of 55Mn, 14N and 13C Electron Paramagnetic Resonance Parameters Support an Energetically Feasible Model System for the S2 State of the Oxygen-Evolving Complex of Photosystem II

Dr. Sandra Schinzel, Johannes Schraut, Dr. Alexei V. Arbuznikov, Prof. Dr. Per E. M. Siegbahn, Prof. Dr. Martin Kaupp

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 608 KB

english, 2010

42

ChemInform Abstract: Transition States in Catalysis and Biochemistry

Margareta R. A. Blomberg, Per E. M. Siegbahn

Journal:

Year:

1999

File:

PDF, 23 KB

1999

43

ChemInform Abstract: Transition-Metal Systems in Biochemistry Studied by High-Accuracy Quantum Chemical Methods

Per E. M. Siegbahn, Margareta R. A. Blomberg

Journal:

Year:

2000

File:

PDF, 25 KB

2000

44

The Effect of Backbone Constraints: The Case of Water Oxidation by the Oxygen-Evolving Complex in PSII

Prof. Per E. M. Siegbahn

Journal:

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

45

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

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

46

Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441

Vladimir Pelmenschikov, Kyung-Bin Cho, Per E. M. Siegbahn

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 265 KB

english, 2004

47

Agreement between experiment and hybrid DFT calculations for OH bond dissociation enthalpies in manganese complexes

Marcus Lundberg, Per E. M. Siegbahn

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

48

Epimerization and desaturation by carbapenem synthase (CarC). A hybrid DFT study

Tomasz Borowski, Ewa Broclawik, Christopher J. Schofield, Per E. M. Siegbahn

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 734 KB

english, 2006

49

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

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 645 KB

english, 2006

50

An investigation of NO3 as a possible intermediate in the oxidation of nitric oxide

Per E. M. Siegbahn

Journal:

Journal of Computational Chemistry

Year:

1985

Language:

english

File:

PDF, 763 KB

english, 1985