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1

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

2

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

3

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

4

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

5

Swedish nursing students' experience of stress during clinical practice in relation to clinical setting characteristics and the organisation of the clinical education

Blomberg, Karin, Bisholt, Birgitta, Kullén Engström, Agneta, Ohlsson, Ulla, Sundler Johansson, Annelie, Gustafsson, Margareta

Journal:

Journal of Clinical Nursing

Year:

2014

Language:

english

File:

PDF, 162 KB

english, 2014

6

How quantum chemistry can solve fundamental problems in bioenergetics

Blomberg, Margareta R. A.

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 522 KB

english, 2015

7

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

8

Work stress among newly graduated nurses in relation to workplace and clinical group supervision

Blomberg, Karin, Isaksson, Ann-Kristin, Allvin, Renée, Bisholt, Birgitta, Ewertsson, Mona, Kullén Engström, Agneta, Ohlsson, Ulla, Sundler Johansson, Annelie, Gustafsson, Margareta

Journal:

Journal of Nursing Management

Year:

2016

Language:

english

File:

PDF, 158 KB

english, 2016

9

The mechanism for oxygen reduction in the C family cbb3 cytochrome c oxidases - Implications for the proton pumping stoichiometry

Blomberg, Margareta R.A.

Journal:

Journal of Inorganic Biochemistry

Year:

2020

Language:

english

File:

PDF, 2.28 MB

english, 2020

10

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

11

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

12

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

13

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

14

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

15

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

16

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

17

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

18

ChemInform Abstract: Transition States in Catalysis and Biochemistry

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

Journal:

Year:

1999

File:

PDF, 23 KB

1999

19

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

20

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

21

The ground-state potential curve for F2

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

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 924 KB

english, 1981

22

Pd2N2 as a model for the binding of the nitrogen molecule to small palladium clusters

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

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 611 KB

english, 1991

23

PCI-X, a parametrized correlation method containing a single adjustable parameter X

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

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 1.16 MB

english, 1994

24

Pseudopotential, MC-SCF and limited CI calculations on nickel-bis-dithiolene

Margareta R.A. Blomberg, Ulf Wahlgren

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 876 KB

english, 1980

25

A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction

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

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 930 KB

english, 1982

26

A theoretical study of the interaction of iron and nickel with nitrogen

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

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 1.41 MB

english, 1984

27

Theoretical studies of enzyme mechanisms involving high-valent iron intermediates

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

Journal:

Journal of Inorganic Biochemistry

Year:

2006

Language:

english

File:

PDF, 433 KB

english, 2006

28

The binding in neutral transition metal-water complexes

Margareta R.A. Blomberg, Ulf B. Brandemark, Per E.M. Siegbahn

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 789 KB

english, 1986

29

O–O bond splitting mechanism in cytochrome oxidase

Margareta R.A. Blomberg, Per E.M. Siegbahn, Gerald T. Babcock, Mårten Wikström

Journal:

Journal of Inorganic Biochemistry

Year:

2000

Language:

english

File:

PDF, 186 KB

english, 2000

30

Theoretical studies of oxygen activation by non-heme iron enzymes

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

Journal:

Journal of Inorganic Biochemistry

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

31

Variation in rat sciatic nerve anatomy: Implications for a rat model of neuropathic pain

Fumio Asato, Margareta Butler, Hans Blomberg, Torsten Gordh

Journal:

Journal of the Peripheral Nervous System

Year:

2000

Language:

english

File:

PDF, 299 KB

english, 2000

32

Bond-dissociation using hybrid DFT

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

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 110 KB

english, 2010

33

Beryllium dimer, a critical test case of MBPT and CI methods

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

Journal:

International Journal of Quantum Chemistry

Year:

1978

Language:

english

File:

PDF, 447 KB

english, 1978

34

The ground-state potential curve of the beryllium dimer

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

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 929 KB

english, 1980

35

A comparison of the on-top dissociation of H2on Ni(100) and Cu(100)

Per Siegbahn, Margareta Blomberg, Itai Panas, Ulf Wahlgren

Journal:

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

Year:

1989

Language:

english

File:

PDF, 1.02 MB

english, 1989

36

A comparison between multireference CI and effective medium theories for diatomic FeN

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

Journal:

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

Year:

1992

Language:

english

File:

PDF, 697 KB

english, 1992

37

Impact of a community-based osteoporosis and fall prevention program on fracture incidence

Ann-Charlotte Grahn Kronhed, Carina Blomberg, Nadine Karlsson, Owe Löfman, Toomas Timpka, Margareta Möller

Journal:

Osteoporosis International

Year:

2005

Language:

english

File:

PDF, 251 KB

english, 2005

38

Modeling water exchange on monomeric and dimeric Mn centers

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

Journal:

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

Year:

2003

Language:

english

File:

PDF, 660 KB

english, 2003

39

A density functional theory study of a concerted mechanism for proton exchange between amino acid side chains and water

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

Journal:

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

Year:

2000

Language:

english

File:

PDF, 188 KB

english, 2000

40

A comparative study of high-spin manganese and iron complexes

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

Journal:

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

Year:

1997

Language:

english

File:

PDF, 534 KB

english, 1997

41

Hydrogen transfer in the presence of amino acid radicals

Per E. M. Siegbahn, Margareta R. A. Blomberg, Robert H. Crabtree

Journal:

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

Year:

1997

Language:

english

File:

PDF, 1.11 MB

english, 1997

42

A theoretical study of thecis-dihydroxylation mechanism in naphthalene 1,2-dioxygenase

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

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 696 KB

english, 2004

43

A theoretical study of myoglobin working as a nitric oxide scavenger

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

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 624 KB

english, 2004

44

Theoretical study of the reduction of nitric oxide in an A-type flavoprotein

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

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 426 KB

english, 2007

45

A comparison of the reaction mechanisms of iron- and manganese-containing 2,3-HPCD: an important spin transition for manganese

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

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 909 KB

english, 2008

46

A theoretical study of the mechanism for peptide hydrolysis by thermolysin

Vladimir Pelmenschikov, Margareta R. Blomberg, Per E. Siegbahn

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 337 KB

english, 2002

47

Density functional models of the mechanism for decarboxylation in orotidine decarboxylase

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

Journal:

Journal of Molecular Modeling

Year:

2002

Language:

english

File:

PDF, 151 KB

english, 2002

48

On the effect of core orbital relaxation in first-order relativistic calculations

Margareta R.A. Blomberg, Ulf Wahlgren

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 515 KB

english, 1988

49

The binding of carbonyl to a single palladium atom and to a palladium dimer

Margareta R.A. Blomberg, Carlito B. Lebrilla, Per E.M. Siegbahn

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 718 KB

english, 1988

50

A theoretical study of the interaction between nickel and oxygen

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

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1.70 MB

english, 1985

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