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1

Density-functional calculations of spin coupling in [Fe4S4]3+ clusters

Jean-Marie Mouesca, Louis Noodleman, David A. Case

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 665 KB

english, 1995

2

ChemInform Abstract: Quantitative Harmonization of the Three Molecular Orbital, Valence Bond, and Broken Symmetry Approaches to the Exchange Coupling Constant: Corrections and Discussion

Jean-Marie Mouesca

Journal:

Année:

2001

Fichier:

PDF, 26 KB

2001

3

Retraction: Detailed Mössbauer Characterization of Fe2+Fur, the Active Form of the Ferric Uptake Regulation Protein from E. coli and Density Functional Calculations on Some Related Models

Olivier Horner, Jean-Louis Oddou, Claudine Jeandey, Isabelle Michaud-Soret, Jean-Marie Mouesca

Journal:

European Journal of Inorganic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 520 KB

english, 2009

4

Retraction: Detailed Mössbauer Characterization of Fe2+Fur, the Active Form of the Ferric Uptake Regulation Protein from E. coli and Density Functional Calculations on Some Related Models

Olivier Horner, Jean-Louis Oddou, Claudine Jeandey, Isabelle Michaud-Soret, Jean-Marie Mouesca

Journal:

European Journal of Inorganic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 39 KB

english, 2009

5

Single-Crystal 57Fe Q-Band ENDOR Study of the 4 Iron–4 Sulfur Cluster in its Reduced [4Fe–4S]1+ State

Fabrice Moriaud, Serge Gambarelli, Bernard Lamotte, Jean-Marie Mouesca

Journal:

Journal of Magnetic Resonance

Année:

2001

Langue:

english

Fichier:

PDF, 117 KB

english, 2001

6

Density functional calculations of redox potentials for FeS clusters including solvation effects

Jun Liang Chen, Jean-Marie Mouesca, Louis Noodleman, David A. Case, Donald Bashford

Journal:

Journal of Inorganic Biochemistry

Année:

1993

Langue:

english

Fichier:

PDF, 52 KB

english, 1993

7

Iron-sulfur clusters: fascinating magnetic structures at the heart of ubiquitous proteins

Bernard Lamotte, Jean-Marie Mouesca

Journal:

Comptes Rendus de l'Académie des Sciences - Series IIB - Mechanics-Physics-Chemistry-Astronomy

Année:

1997

Langue:

french

Fichier:

PDF, 2.17 MB

french, 1997

8

Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods

Catherine Blanchet-Boiteux, Jean-Marie Mouesca

Journal:

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

Année:

2000

Langue:

english

Fichier:

PDF, 154 KB

english, 2000

9

Iron–sulfur clusters and their electronic and magnetic properties

Jean-Marie Mouesca, Bernard Lamotte

Journal:

Coordination Chemistry Reviews

Année:

1998

Langue:

english

Fichier:

PDF, 629 KB

english, 1998

10

Studies of Inhibitor Binding to the [4Fe-4S] Cluster of Quinolinate Synthase

Alice Chan, Dr. Martin Clémancey, Dr. Jean-Marie Mouesca, Dr. Patricia Amara, Dr. Olivier Hamelin, Dr. Jean-Marc Latour, Dr. Sandrine Ollagnier de Choudens

Journal:

Angewandte Chemie

Année:

2012

Langue:

english

Fichier:

PDF, 585 KB

english, 2012

11

Studies of Inhibitor Binding to the [4Fe-4S] Cluster of Quinolinate Synthase

Alice Chan, Dr. Martin Clémancey, Dr. Jean-Marie Mouesca, Dr. Patricia Amara, Dr. Olivier Hamelin, Dr. Jean-Marc Latour, Dr. Sandrine Ollagnier de Choudens

Journal:

Angewandte Chemie International Edition

Année:

2012

Langue:

english

Fichier:

PDF, 596 KB

english, 2012

12

Quantitative harmonization of the three molecular orbital, valence bond, and broken symmetry approaches to the exchange coupling constant: Corrections and discussion

Mouesca, Jean-Marie

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 327 KB

english, 2000

13

Verdoheme formation in Proteus mirabilis catalase

Pierre Andreoletti, Jean-Marie Mouesca, Patrice Gouet, Michel Jaquinod, Chantal Capeillère-Blandin, Hélène Marie Jouve

Journal:

Biochimica et Biophysica Acta (BBA) - General Subjects

Année:

2009

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2009

14

An Approach Based on Quantum Chemistry Calculations and Structural Analysis of a [2Fe-2S*] Ferredoxin That Reveal a Redox-Linked Switch in the Electron-Transfer Process to the Fd-NADP + Reductase

Morales, Renaud, Frey, Michel, Mouesca, Jean-Marie

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 191 KB

english, 2002

15

Carbon Monoxide Dehydrogenase Reaction Mechanism: A Likely Case of Abnormal CO 2 Insertion to a Ni−H − Bond

Amara, Patricia, Mouesca, Jean-Marie, Volbeda, Anne, Fontecilla-Camps, Juan C.

Journal:

Inorganic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2011

16

Correlation between the Magnetic g Tensors and the Local Cysteine Geometries for a Series of Reduced [2Fe−2S*] Protein Clusters. A Quantum Chemical Density Functional Theory and Structural Analysis

Gambarelli, Serge, Mouesca, Jean-Marie

Journal:

Inorganic Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 209 KB

english, 2004

17

Two Fe-S clusters catalyze sulfur insertion by radical-SAM methylthiotransferases

Forouhar, Farhad, Arragain, Simon, Atta, Mohamed, Gambarelli, Serge, Mouesca, Jean-Marie, Hussain, Munif, Xiao, Rong, Kieffer-Jaquinod, Sylvie, Seetharaman, Jayaraman, Acton, Thomas B, Montelione, Gae

Journal:

Nature Chemical Biology

Année:

2013

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2013

18

Density Functional/Poisson-Boltzmann Calculations of Redox Potentials for Iron-Sulfur Clusters

Mouesca, Jean-Marie, Chen, Jun L., Noodleman, Louis, Bashford, Donald, Case, David A.

Journal:

Journal of the American Chemical Society

Année:

1994

Langue:

english

Fichier:

PDF, 2.02 MB

english, 1994

19

Tuning of Ferromagnetic Spin Interactions in Polymeric Aromatic Amines via Modification of Their π-Conjugated System

Dobrzyńska, Ewelina, Jouni, Mohammad, Gawryś, Paweł, Gambarelli, Serge, Mouesca, Jean-Marie, Djurado, David, Dubois, Lionel, Wielgus, Ireneusz, Maurel, Vincent, Kulszewicz-Bajer, Irena

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 922 KB

english, 2012

20

Experimental and Theoretical Study of the n-Doped Successive Polyanions of Oligocruciform Molecular Wires: Up to Five Units of Charge

Al Ouahabi, Abdelaziz, Baxter, Paul, Mathis, Claude, Bernard, Maxime, Vileno, Bertrand, Gisselbrecht, Jean-Paul, Turek, Philippe, Mouesca, Jean-Marie, Choua, Sylvie

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 931 KB

english, 2013

21

Variation of Average g Values and Effective Exchange Coupling Constants among [2Fe−2S] Clusters: A Density Functional Theory Study of the Impact of Localization (Trapping Forces) versus Delocalization (Double-Exchange) as Competing Factors

Orio, Maylis, Mouesca, Jean-Marie

Journal:

Inorganic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 592 KB

english, 2008

22

Analysis of the Singlet–Triplet Splitting Computed by the Density Functional Theory–Broken-Symmetry Method: Is It an Exchange Coupling Constant?

Onofrio, Nicolas, Mouesca, Jean-Marie

Journal:

Inorganic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2011

23

Monothioanthraquinone as an organic active material for greener lithium batteries

Iordache, Adriana, Maurel, Vincent, Mouesca, Jean-Marie, Pécaut, Jacques, Dubois, Lionel, Gutel, Thibaut

Journal:

Journal of Power Sources

Année:

2014

Langue:

english

Fichier:

PDF, 2.75 MB

english, 2014

24

Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers: A Valence Bond/Broken Symmetry Approach

Blanchet-Boiteux, Catherine, Mouesca, Jean-Marie

Journal:

Journal of Physical Chemistry A

Année:

2000

Langue:

english

Fichier:

PDF, 161 KB

english, 2000

25

Paramagnetic States of Four Iron−Four Sulfur Clusters. 2. Proton ENDOR Study of a 1+ State in an Asymmetrical Cluster

Le Pape, Laurent, Lamotte, Bernard, Mouesca, Jean-Marie, Rius, Gérard

Journal:

Journal of the American Chemical Society

Année:

1997

Langue:

english

Fichier:

PDF, 281 KB

english, 1997

26

Combined NMR and DFT Studies for the Absolute Configuration Elucidation of the Spore Photoproduct, a UV-Induced DNA Lesion

Mantel, Claire, Chandor, Alexia, Gasparutto, Didier, Douki, Thierry, Atta, Mohamed, Fontecave, Marc, Bayle, Pierre-Alain, Mouesca, Jean-Marie, Bardet, Michel

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 927 KB

english, 2008

27

The Different [Fe4S4]3+ and [Fe4S4]+ Species Created by .gamma. Irradiation in Single Crystals of the (Et4N)2[Fe4S4(SBenz)4] Model Compound: Their EPR Description and Their Biological Significance

Gloux, Jocelyne, Gloux, Pierre, Lamotte, Bernard, Mouesca, Jean-Marie, Rius, Gerard

Journal:

Journal of the American Chemical Society

Année:

1994

Langue:

english

Fichier:

PDF, 1.34 MB

english, 1994

28

Valence Bond/Broken Symmetry Analysis of the Exchange Coupling Constant in Copper(II) Dimers. Ferromagnetic Contribution Exalted through Combined Ligand Topology and (Singlet) Covalent-Ionic Mixing

Onofrio, Nicolas, Mouesca, Jean-Marie

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2010

29

Study of Photoinduced N -Hydroxy-arylnitroxide Radicals (ArNO•OH) by Time-Resolved EPR

Maurel, Vincent, Mouesca, Jean-Marie, Desfonds, Gérard, Gambarelli, Serge

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 146 KB

english, 2005

30

Carbon-13 Solid-State NMR Studies on Synthetic Model Compounds of [4Fe−4S] Clusters in the 2+ State

Crozet, Marielle, Chaussade, Marc, Bardet, Michel, Emsley, Lyndon, Lamotte, Bernard, Mouesca, Jean-Marie

Journal:

Journal of Physical Chemistry A

Année:

2000

Langue:

english

Fichier:

PDF, 134 KB

english, 2000

31

Ferromagnetic Spin Coupling through the 3,4′-Biphenyl Moiety in Arylamine Oligomers—Experimental and Computational Study

Maurel, Vincent, Skorka, Lukasz, Onofrio, Nicolas, Szewczyk, Ewa, Djurado, David, Dubois, Lionel, Mouesca, Jean-Marie, Kulszewicz-Bajer, Irena

Journal:

Journal of Physical Chemistry B

Année:

2014

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2014

32

End-On Azido-Bridged Copper Dimers: Spin Population Analysis and Spin Polarization Effect as Exhibited by Valence-Bond/Broken Symmetry, Density Functional Methods

Blanchet-Boiteux, Catherine, Mouesca, Jean-Marie

Journal:

Journal of the American Chemical Society

Année:

2000

Langue:

english

Fichier:

PDF, 172 KB

english, 2000

33

An Unprecedented Asymmetric End-On Azido-Bridged Copper(II) Imino Nitroxide Complex: Structure, Magnetic Properties, and Density Functional Theory Analysis

Li, Licun, Liao, Daizheng, Jiang, Zonghui, Mouesca, Jean-Marie, Rey, Paul

Journal:

Inorganic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 116 KB

english, 2006

34

Detailed Proton Q-Band ENDOR Study of the Electron Spin Population Distribution in the Reduced [4Fe-4S] 1+ State

Moriaud, Fabrice, Gambarelli, Serge, Lamotte, Bernard, Mouesca, Jean-Marie

Journal:

Journal of Physical Chemistry B

Année:

2001

Langue:

english

Fichier:

PDF, 161 KB

english, 2001

35

Mössbauer Characterization of an Unusual High-Spin Side-On Peroxo−Fe 3+ Species in the Active Site of Superoxide Reductase from Desulfoarculus baarsii . Density Functional Calculations on Related Models †

Horner, Olivier, Mouesca, Jean-Marie, Oddou, Jean-Louis, Jeandey, Claudine, Nivière, Vincent, Mattioli, Tony A., Mathé, Christelle, Fontecave, Marc, Maldivi, Pascale, Bonville, Pierre, Halfen, Jason A

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 181 KB

english, 2004

36

Structural characterization of metal–metal bonded polymer [Ru(L)(CO)2]n (L = 2,2′-bipyridine) in the solid state using high-resolution NMR and DFT chemical shift calculations

Gerbaud, Guillaume, Mouesca, Jean-Marie, Hediger, Sabine, Chardon-Noblat, Sylvie, Lafolet, Frédéric, Deronzier, Alain, Bardet, Michel

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 891 KB

english, 2010

37

Redox Photocatalysis with Water-Soluble Core–Shell CdSe-ZnS Quantum Dots

Chauviré, Timothée, Mouesca, Jean-Marie, Gasparutto, Didier, Ravanat, Jean-Luc, Lebrun, Colette, Gromova, Marina, Jouneau, Pierre-Henri, Chauvin, Jérôme, Gambarelli, Serge, Maurel, Vincent

Journal:

The Journal of Physical Chemistry C

Année:

2015

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2015

38

A new tool for NMR crystallography: Complete 13C/15N assignment of organic molecules at natural isotopic abundance using DNP-enhanced solid-state NMR

Märker, Katharina, Pingret, Morgane, Mouesca, Jean-Marie, Gasparutto, Didier, Hediger, Sabine, De Paëpe, Gaël

Journal:

Journal of the American Chemical Society

Année:

2015

Langue:

english

Fichier:

PDF, 608 KB

english, 2015

39

Paramagnetic States of Four Iron−Four Sulfur Clusters. 1. EPR Single-Crystal Study of 3+ and 1+ Clusters of an Asymmetrical Model Compound and General Model for the Interpretation of the g -Tensors of These Two Redox States

Le Pape, Laurent, Lamotte, Bernard, Mouesca, Jean-Marie, Rius, Gérard

Journal:

Journal of the American Chemical Society

Année:

1997

Langue:

english

Fichier:

PDF, 336 KB

english, 1997

40

Formation of High-Spin States ( S = 3/2 and 2) in Linear Oligo- and Polyarylamines

Skórka, Łukasz, Mouesca, Jean-Marie, Dubois, Lionel, Szewczyk, Ewa, Wielgus, Ireneusz, Maurel, Vincent, Kulszewicz-Bajer, Irena

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 1.71 MB

english, 2015

41

Carbon–sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE

Rohac, Roman, Amara, Patricia, Benjdia, Alhosna, Martin, Lydie, Ruffié, Pauline, Favier, Adrien, Berteau, Olivier, Mouesca, Jean-Marie, Fontecilla-Camps, Juan C., Nicolet, Yvain

Journal:

Nature Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 6.37 MB

english, 2016

42

Solid-State NMR and DFT Combined for the Surface Study of Functionalized Silicon Nanoparticles

Lee, Daniel, Kaushik, Monu, Coustel, Romain, Chenavier, Yves, Chanal, Myriam, Bardet, Michel, Dubois, Lionel, Okuno, Hanako, Rochat, Névine, Duclairoir, Florence, Mouesca, Jean-Marie, De Paëpe, Gaël

Journal:

Chemistry - A European Journal

Année:

2015

Langue:

english

Fichier:

PDF, 2.77 MB

english, 2015

43

The Structural Plasticity of the Proximal [4Fe3S] Cluster is Responsible for the O 2 Tolerance of Membrane-Bound [NiFe] Hydrogenases

Mouesca, Jean-Marie, Fontecilla-Camps, Juan C., Amara, Patricia

Journal:

Angewandte Chemie

Année:

2013

Langue:

english

Fichier:

PDF, 466 KB

english, 2013

44

The Structural Plasticity of the Proximal [4Fe3S] Cluster is Responsible for the O 2 Tolerance of Membrane-Bound [NiFe] Hydrogenases

Mouesca, Jean-Marie, Fontecilla-Camps, Juan C., Amara, Patricia

Journal:

Angewandte Chemie International Edition

Année:

2013

Langue:

english

Fichier:

PDF, 489 KB

english, 2013

45

Li-Rich Mn/Ni Layered Oxide as Electrode Material for Lithium Batteries: A 7 Li MAS NMR Study Revealing Segregation into (Nanoscale) Domains with Highly Different Electrochemical Behaviors

Buzlukov, Anton, Mouesca, Jean-Marie, Buannic, Lucienne, Hediger, Sabine, Simonin, Loïc, Canevet, Emmanuel, Colin, Jean-Francois, Gutel, Thibaut, Bardet, Michel

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 2.22 MB

english, 2016

46

Welcoming Natural Isotopic Abundance in Solid-State NMR: Probing π-stacking and Supramolecular Structure of Organic Nanoassemblies using DNP

Märker, Katharina, Paul, Subhradip, Fernandez-de-Alba, Carlos, Lee, Daniel, Mouesca, Jean-Marie, Hediger, Sabine, De Paëpe, Gaël

Journal:

Chemical Science

Année:

2016

Langue:

english

Fichier:

PDF, 1.51 MB

english, 2016

47

High-Spin Polymers: Ferromagnetic Coupling of S = 1 Hexaazacyclophane Units up to a Pure S = 2 Polycyclophane

Skorka, Lukasz, Kurzep, Piotr, Chauviré, Timothée, Dubois, Lionel, Mouesca, Jean-Marie, Maurel, Vincent, Kulszewicz-Bajer, Irena

Journal:

Journal of Physical Chemistry B

Année:

2017

Langue:

english

Fichier:

PDF, 519 KB

english, 2017

48

Towards enhancing spin states in doped arylamine compounds through extended planarity of the spin coupling moieties

Skórka, Łukasz, Mouesca, Jean-Marie, Gosk, Jacek B., Puźniak, Roman, Pécaut, Jacques, Maurel, Vincent, Kulszewicz-Bajer, Irena

Journal:

Journal of Materials Chemistry C

Année:

2017

Langue:

english

Fichier:

PDF, 1.29 MB

english, 2017

49

Evidence of Organic Luminescent Centers in Sol-Gel Synthesized Yttrium Aluminum Borate Matrix Leading to Bright Visible Emission

BURNER, Pauline, Sontakke, Atul D., Salaün, Mathieu, Bardet, Michel, Mouesca, Jean-Marie, Gambarelli, Serge, Barra, Anne-Laure, Ferrier, Alban, Viana, bruno, Ibanez, Alain, Maurel, Vincent, Gautier-Lu

Journal:

Angewandte Chemie International Edition

Année:

2017

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2017

50

Evidence of Organic Luminescent Centers in Sol-Gel-Synthesized Yttrium Aluminum Borate Matrix Leading to Bright Visible Emission

Burner, Pauline, Sontakke, Atul D., Salaün, Mathieu, Bardet, Michel, Mouesca, Jean-Marie, Gambarelli, Serge, Barra, Anne-Laure, Ferrier, Alban, Viana, Bruno, Ibanez, Alain, Maurel, Vincent, Gautier-Lu

Journal:

Angewandte Chemie

Année:

2017

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2017