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1

The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun?

Braïda, Benoît, Derat, Etienne, Humbel, Stéphane, Hiberty, Philippe C., Shaik, Sason

Journal:

Year:

2012

Language:

english

File:

PDF, 123 KB

english, 2012

2

Frontispiece: Silicates as Latent Alkyl Radical Precursors: Visible-Light Photocatalytic Oxidation of Hypervalent Bis-Catecholato Silicon Compounds

Corcé, Vincent, Chamoreau, Lise-Marie, Derat, Etienne, Goddard, Jean-Philippe, Ollivier, Cyril, Fensterbank, Louis

Journal:

Angewandte Chemie International Edition

Year:

2015

File:

PDF, 2.46 MB

2015

3

On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach

Driant, Thomas, Nachon, Florian, Ollivier, Cyril, Renard, Pierre-Yves, Derat, Etienne

Journal:

Year:

2017

Language:

english

File:

PDF, 3.40 MB

english, 2017

4

Synthesis of Stable Pentacoordinate Silicon(IV)–NHC Adducts: An Entry to Anionic N-Heterocyclic Carbene Ligands

Medici, Fabrizio, Gontard, Geoffrey, Derat, Etienne, Lemière, Gilles, Fensterbank, Louis

Journal:

Organometallics

Year:

2018

Language:

english

File:

PDF, 1.37 MB

english, 2018

5

HELIXOL-derived Bisphosphinite Ligand: Synthesis and Application in Gold-catalyzed Enynes Cycloisomerization

Medena, Caleb, Calogero, Francesco, Lemoine, Quentin, Aubert, Corinne, Derat, Etienne, Fensterbank, Louis, Gontard, Geoffrey, Khaled, Omar, Vanthuyne, Nicolas, Moussa, Jamal, Ollivier, Cyril, Petit, M

Journal:

European Journal of Organic Chemistry

Year:

2019

Language:

english

File:

PDF, 2.32 MB

english, 2019

6

Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems

Célerse, Frederic, Lagardère, Louis, Derat, Etienne, Piquemal, Jean-Philip

Journal:

Journal of Chemical Theory and Computation

Year:

2019

File:

PDF, 9.61 MB

2019

7

Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion

Dr. Julien Monot, Andrey Solovyev, Dr. Hélène Bonin-Dubarle, Dr. Étienne Derat, Prof. Dennis P. Curran, Prof. Marc Robert, Prof. Louis Fensterbank, Prof. Max Malacria, Dr. Emmanuel Lacôte

Journal:

Angewandte Chemie

Year:

2010

Language:

english

File:

PDF, 389 KB

english, 2010

8

Innentitelbild: Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion (Angew. Chem. 48/2010)

Dr. Julien Monot, Andrey Solovyev, Dr. Hélène Bonin-Dubarle, Dr. Étienne Derat, Prof. Dennis P. Curran, Prof. Marc Robert, Prof. Louis Fensterbank, Prof. Max Malacria, Dr. Emmanuel Lacôte

Journal:

Angewandte Chemie

Year:

2010

File:

PDF, 473 KB

2010

9

Palladium-Catalyzed Reaction of Aryl Iodides with ortho-Bromoanilines and Norbornene/Norbornadiene: Unexpected Formation of Dibenzoazepine Derivatives

Dr. Nicola Della Ca', Dr. Giovanni Maestri, Prof. Max Malacria, Dr. Etienne Derat, Prof. Marta Catellani

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 545 KB

english, 2011

10

Exception to the ortho Effect in Palladium/Norbornene Catalysis

Marie-Hélène Larraufie, Dr. Giovanni Maestri, Aurore Beaume, Dr. Étienne Derat, Dr. Cyril Ollivier, Prof. Louis Fensterbank, Prof. Christine Courillon, Dr. Emmanuel Lacôte, Prof. Marta Catellani, Prof

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 490 KB

english, 2011

11

Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion

Dr. Julien Monot, Andrey Solovyev, Dr. Hélène Bonin-Dubarle, Dr. Étienne Derat, Prof. Dennis P. Curran, Prof. Marc Robert, Prof. Louis Fensterbank, Prof. Max Malacria, Dr. Emmanuel Lacôte

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 408 KB

english, 2010

12

Inside Cover: Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion (Angew. Chem. Int. Ed. 48/2010)

Dr. Julien Monot, Andrey Solovyev, Dr. Hélène Bonin-Dubarle, Dr. Étienne Derat, Prof. Dennis P. Curran, Prof. Marc Robert, Prof. Louis Fensterbank, Prof. Max Malacria, Dr. Emmanuel Lacôte

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 480 KB

english, 2010

13

Palladium-Catalyzed Reaction of Aryl Iodides with ortho-Bromoanilines and Norbornene/Norbornadiene: Unexpected Formation of Dibenzoazepine Derivatives

Dr. Nicola Della Ca', Dr. Giovanni Maestri, Prof. Max Malacria, Dr. Etienne Derat, Prof. Marta Catellani

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 515 KB

english, 2011

14

Unprecedented Aromatic Homolytic Substitutions and Cyclization of AmideIminyl Radicals: Experimental and Theoretical Study

Aurore Beaume, Christine Courillon, Etienne Derat, Max Malacria

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

15

ChemInform Abstract: Generation and Reactions of an Unsubstituted N-Heterocyclic Carbene Boryl Anion.

Julien Monot, Andrey Solovyev, Helene Bonin-Dubarle, Etienne Derat, Dennis P. Curran, Marc Robert, Louis Fensterbank, Max Malacria, Emmanuel Lacote

Journal:

Year:

2011

File:

PDF, 34 KB

2011

16

Non-Innocent Ligands: New Opportunities in Iron Catalysis

Sébastien Blanchard, Etienne Derat, Marine Desage-El Murr, Louis Fensterbank, Max Malacria, Virginie Mouriès-Mansuy

Journal:

European Journal of Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

17

Specific solvent effect on R2ZrCl2 (R=butyl, ethyl) reactivity, a density functional study

Etienne Derat, James Bouquant, Philippe Bertus, Jan Szymoniak, Stéphane Humbel

Journal:

Journal of Organometallic Chemistry

Year:

2002

Language:

english

File:

PDF, 841 KB

english, 2002

18

On the link atom distance in the ONIOM scheme. An harmonic approximation analysis

Etienne Derat, James Bouquant, Stéphane Humbel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 260 KB

english, 2003

19

Reactivity of dialkylzirconium species and solvent polarity

Etienne Derat, James Bouquant, Philippe Bertus, Jan Szymoniak, Stéphane Humbel

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 397 KB

english, 2006

20

The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes

Devesh Kumar, Sam P. de Visser, Pankaz K. Sharma, Etienne Derat, Sason Shaik

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 591 KB

english, 2005

21

Exception to the ortho Effect in Palladium/Norbornene Catalysis

Marie-Hélène Larraufie, Dr. Giovanni Maestri, Aurore Beaume, Dr. Étienne Derat, Dr. Cyril Ollivier, Prof. Louis Fensterbank, Prof. Christine Courillon, Dr. Emmanuel Lacôte, Prof. Marta Catellani, Prof

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 472 KB

english, 2011

22

The Poulos−Kraut Mechanism of Compound I Formation in Horseradish Peroxidase: A QM/MM Study

Derat, Etienne, Shaik, Sason

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 398 KB

english, 2006

23

Conjugate Additions to Alkylidene Bis(Sulfoxides)

Dr. Franck Brebion, Dr. Guillaume Vincent, Dr. Saloua Chelli, Dr. Ophélie Kwasnieski, Dr. Francisco Najera, Dr. Bénédicte Delouvrié, Prof. Ilan Marek, Dr. Etienne Derat, Dr. Jean-Philippe Goddard, Pro

Journal:

Chemistry – An Asian Journal

Year:

2011

Language:

english

File:

PDF, 392 KB

english, 2011

24

New Elements on the Behaviour of a Bissulfinylmethyl Radical

Mallorquin, Rocio Martinez, Vincent, Guillaume, Derat, Etienne, Malacria, Max, Goddard, Jean-Philippe, Fensterbank, Louis

Journal:

Australian Journal of Chemistry

Year:

2013

Language:

english

File:

PDF, 1008 KB

english, 2013

25

Understanding palladium complexes structures and reactivities: beyond classical point of view

Derat, Etienne, Maestri, Giovanni

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2013

Language:

english

File:

PDF, 666 KB

english, 2013

26

Theoretical Design of Strong Neutral Radical-Boron Adducts: Trisubstituted Boranes as Potential Radical Scavengers

Braïda, Benoît, Derat, Etienne, Chaquin, Patrick

Journal:

Year:

2013

Language:

english

File:

PDF, 435 KB

english, 2013

27

Hybrid polyoxometalate palladacycles: DFT study and application to the Heck reaction

Riflade, Benoît, Oble, Julie, Chenneberg, Ludwig, Derat, Etienne, Hasenknopf, Bernold, Lacôte, Emmanuel, Thorimbert, Serge

Journal:

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

28

The High-Valent Iron−Oxo Species of Polyoxometalate, if It Can Be Made, Will Be a Highly Potent Catalyst for C−H Hydroxylation and Double-Bond Epoxidation

Kumar, Devesh, Derat, Etienne, Khenkin, Alexander M., Neumann, Ronny, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 541 KB

english, 2005

29

Gauging the Relative Oxidative Powers of Compound I, Ferric-Hydroperoxide, and the Ferric-Hydrogen Peroxide Species of Cytochrome P450 Toward C−H Hydroxylation of a Radical Clock Substrate

Derat, Etienne, Kumar, Devesh, Hirao, Hajime, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 943 KB

english, 2006

30

Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum Mechanical/Molecular Mechanical Study

Derat, Etienne, Cohen, Shimrit, Shaik, Sason, Altun, Ahmet, Thiel, Walter

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 675 KB

english, 2005

31

Compound I of Nitric Oxide Synthase: The Active Site Protonation State

Cho, Kyung-Bin, Derat, Etienne, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 366 KB

english, 2007

32

Quantum Mechanical/Molecular Mechanical Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase: The Strategic Function of the Water Cluster

Chen, Hui, Moreau, Yohann, Derat, Etienne, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 615 KB

english, 2008

33

Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study †

Cho, Kyung-Bin, Hirao, Hajime, Chen, Hui, Carvajal, Maria Angels, Cohen, Shimrit, Derat, Etienne, Thiel, Walter, Shaik, Sason

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 445 KB

english, 2008

34

Radical Pd(iii)/Pd(i) reductive elimination in palladium sequences

Maestri, Giovanni, Malacria, Max, Derat, Etienne

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.78 MB

english, 2013

35

Tandem CH Activation/Arylation Catalyzed by Low-Valent Iron Complexes with Bisiminopyridine Ligands

Salanouve, Elise, Bouzemame, Ghania, Blanchard, Sébastien, Derat, Etienne, Desage-El Murr, Marine, Fensterbank, Louis

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

36

Solid-State Hierarchical Cyclodextrin-Based Supramolecular Polymer Constructed by Primary, Secondary, and Tertiary Azido Interactions

Ménand, Mickaël, Adam de Beaumais, Ségolène, Chamoreau, Lise-Marie, Derat, Etienne, Blanchard, Sébastien, Zhang, Yongmin, Bouteiller, Laurent, Sollogoub, Matthieu

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 1.66 MB

english, 2014

37

An Efficient Proton-Coupled Electron-Transfer Process during Oxidation of Ferulic Acid by Horseradish Peroxidase: Coming Full Cycle

Derat, Etienne, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 1.04 MB

english, 2006

38

Of the Ortho Effect in Palladium/Norbornene-Catalyzed Reactions: A Theoretical Investigation

Maestri, Giovanni, Motti, Elena, Della Ca’, Nicola, Malacria, Max, Derat, Etienne, Catellani, Marta

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 4.75 MB

english, 2011

39

NR Transfer Reactivity of Azo-Compound I of P450. How Does the Nitrogen Substituent Tune the Reactivity of the Species toward CH and CC Activation?

Moreau, Yohann, Chen, Hui, Derat, Etienne, Hirao, Hajime, Bolm, Carsten, Shaik, Sason

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 755 KB

english, 2007

40

Hydrido-Cobalt Catalyst as a Selective Tool for the Dimerisation of Arylacetylenes: Scope and Theoretical Studies

Ventre, Sandrine, Derat, Etienne, Amatore, Muriel, Aubert, Corinne, Petit, Marc

Journal:

Advanced Synthesis & Catalysis

Year:

2013

Language:

english

File:

PDF, 562 KB

english, 2013

41

Two-State Reactivity, Electromerism, Tautomerism, and “Surprise” Isomers in the Formation of Compound II of the Enzyme Horseradish Peroxidase from the Principal Species, Compound I

Derat, Etienne, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 906 KB

english, 2006

42

Water Dissociation on α 1 -Hafnium and Ytterbium Substituted Dawson Polyoxotungstates: A Density Functional Theory Study †

Derat, Etienne, Lacôte, Emmanuel, Hasenknopf, Bernold, Thorimbert, Serge, Malacria, Max

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.24 MB

english, 2008

43

Hydrometalation or Condensation in the Reaction of Cl 2 ZrEt 2 with H 2 CO. A Theoretical Account

Derat, Etienne, Bouquant, James, Bertus, Philippe, Szymoniak, Jan, Humbel, Stéphane

Journal:

Organometallics

Year:

2004

Language:

english

File:

PDF, 279 KB

english, 2004

44

Catalysts for Monooxygenations Made from Polyoxometalate: An Iron(V)−Oxo Derivative of the Lindqvist Anion

Derat, Etienne, Kumar, Devesh, Neumann, Ronny, Shaik, Sason

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 682 KB

english, 2006

45

The Effect of a Water Molecule on the Mechanism of Formation of Compound 0 in Horseradish Peroxidase

Derat, Etienne, Shaik, Sason, Rovira, Carme, Vidossich, Pietro, Alfonso-Prieto, Mercedes

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 98 KB

english, 2007

46

A Tribute to Sason Shaik †

de Visser, Sam P., Derat, Etienne, Kumar, Devesh

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 276 KB

english, 2008

47

Fixation of the Two Tabun Isomers in Acetylcholinesterase: A QM/MM Study

Kwasnieski, Ophélie, Verdier, Laurent, Malacria, Max, Derat, Etienne

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 4.61 MB

english, 2009

48

Regioselective Activation of Oxo Ligands in Functionalized Dawson Polyoxotungstates

Boglio, Cécile, Micoine, Kévin, Derat, Étienne, Thouvenot, René, Hasenknopf, Bernold, Thorimbert, Serge, Lacôte, Emmanuel, Malacria, Max

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 530 KB

english, 2008

49

Quantum Mechanical/Molecular Mechanical Study on the Mechanisms of Compound I Formation in the Catalytic Cycle of Chloroperoxidase: An Overview on Heme Enzymes

Chen, Hui, Hirao, Hajime, Derat, Etienne, Schlichting, Ilme, Shaik, Sason

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 1.30 MB

english, 2008

50

On the Role of Water in Peroxidase Catalysis: A Theoretical Investigation of HRP Compound I Formation

Vidossich, Pietro, Fiorin, Giacomo, Alfonso-Prieto, Mercedes, Derat, Etienne, Shaik, Sason, Rovira, Carme

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 3.35 MB

english, 2010

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