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Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs

Chemistry : a European journal, 2016-02, Vol.22 (8), p.2562-2581

2016

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Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?

Chemistry : a European journal, 2016-04, Vol.22 (16), p.5478-5483

2016

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Singlet versus Triplet Reactivity in an Mn(V)–Oxo Species: Testing Theoretical Predictions Against Experimental Evidence

Journal of the American Chemical Society, 2016-09, Vol.138 (38), p.12375-12386

2016

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Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes

Angewandte Chemie (International ed.), 2015-04, Vol.54 (16), p.4796-4800

International ed. in English, 2015

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Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

Chemistry : a European journal, 2014-01, Vol.20 (2), p.435-446

2014

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Secondary Coordination Sphere Influence on the Reactivity of Nonheme Iron(II) Complexes: An Experimental and DFT Approach

Journal of the American Chemical Society, 2013-07, Vol.135 (29), p.10590-10593

2013

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Oxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)–Oxo Complexes: Evidence for Enhanced Electrophilic and Nucleophilic Pathways

Journal of the American Chemical Society, 2014-10, Vol.136 (39), p.13845-13852

2014

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Advances in Sustainable Catalysis: A Computational Perspective

Frontiers in chemistry, 2019-04, Vol.7, p.182

2019

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Prospective survey of acute osteoarticular infections in a French paediatric orthopedic surgery unit

Clinical microbiology and infection, 2013-09, Vol.19 (9), p.822-828

2013

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Matrix‐assisted laser desorption ionization time‐of‐flight mass spectrometry for fast and accurate identification of clinically relevant Aspergillus species

Clinical microbiology and infection, 2011-05, Vol.17 (5), p.750-755

2011

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Experimental and Computational Evidence for the Mechanism of Intradiol Catechol Dioxygenation by Non-Heme Iron(III) Complexes

Chemistry : a European journal, 2014-11, Vol.20 (48), p.15686-15691

2014

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Microbiological Diagnosis of Empyema in Children: Comparative Evaluations by Culture, Polymerase Chain Reaction, and Pneumococcal Antigen Detection in Pleural Fluids

Clinical infectious diseases, 2006-04, Vol.42 (8), p.1135-1140

2006

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Rapid and Accurate Species-Level Identification of Coagulase-Negative Staphylococci by Using the sodA Gene as a Target

Journal of Clinical Microbiology, 2001-12, Vol.39 (12), p.4296-4301

2001

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Bulk and surface properties of metal carbides: implications for catalysis

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (10), p.6905-6916

2018

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Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

Chemical communications (Cambridge, England), 2014-01, Vol.5 (3), p.262-282

2014

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Matrix-assisted laser desorption ionization-time of flight mass spectrometry for fast and accurate identification of Pseudallescheria/ Scedosporium species

Clinical microbiology and infection, 2014-09, Vol.20 (9), p.929-935

2014

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Computational modelling in catalytic science

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (31), p.2775-2776

2023

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Detection of Circulating Aspergillus fumigatus DNA by Real-Time PCR Assay of Large Serum Volumes Improves Early Diagnosis of Invasive Aspergillosis in High-Risk Adult Patients under Hematologic Surveillance

Journal of Clinical Microbiology, 2008-11, Vol.46 (11), p.3772-3777

2008

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A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase

JACS Au, 2021-07, Vol.1 (7), p.913-918

2021

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Hydrogen adsorption on transition metal carbides: a DFT study

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (10), p.5335-5343

2019

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Modelling the bulk properties of ambient pressure polymorphs of zirconia

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (12), p.666-6676

2020

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Group Transfer to an Aliphatic Bond: A Biomimetic Study Inspired by Nonheme Iron Halogenases

ACS catalysis, 2018-09, Vol.8 (9), p.8685-8698

2018

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Overview on theoretical studies discriminating the two-oxidant versus two-state-reactivity models for substrate monoxygenation by cytochrome P450 enzymes

Current topics in medicinal chemistry, 2013-09, Vol.13 (18), p.2218

2013

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Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (2), p.175-176

2019

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Origin of the Enhanced Reactivity of μ‑Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I

ACS catalysis, 2016-04, Vol.6 (4), p.2230-2243

2016

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Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs

Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?

Singlet versus Triplet Reactivity in an Mn(V)–Oxo Species: Testing Theoretical Predictions Against Experimental Evidence

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes

Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

Secondary Coordination Sphere Influence on the Reactivity of Nonheme Iron(II) Complexes: An Experimental and DFT Approach

Oxygen-Atom Transfer Reactivity of Axially Ligated Mn(V)–Oxo Complexes: Evidence for Enhanced Electrophilic and Nucleophilic Pathways

Advances in Sustainable Catalysis: A Computational Perspective

Prospective survey of acute osteoarticular infections in a French paediatric orthopedic surgery unit

Matrix‐assisted laser desorption ionization time‐of‐flight mass spectrometry for fast and accurate identification of clinically relevant Aspergillus species

Experimental and Computational Evidence for the Mechanism of Intradiol Catechol Dioxygenation by Non-Heme Iron(III) Complexes

Microbiological Diagnosis of Empyema in Children: Comparative Evaluations by Culture, Polymerase Chain Reaction, and Pneumococcal Antigen Detection in Pleural Fluids

Rapid and Accurate Species-Level Identification of Coagulase-Negative Staphylococci by Using the sodA Gene as a Target

Bulk and surface properties of metal carbides: implications for catalysis

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

Matrix-assisted laser desorption ionization-time of flight mass spectrometry for fast and accurate identification of Pseudallescheria/ Scedosporium species

Computational modelling in catalytic science

Detection of Circulating Aspergillus fumigatus DNA by Real-Time PCR Assay of Large Serum Volumes Improves Early Diagnosis of Invasive Aspergillosis in High-Risk Adult Patients under Hematologic Surveillance

A Noncanonical Tryptophan Analogue Reveals an Active Site Hydrogen Bond Controlling Ferryl Reactivity in a Heme Peroxidase

Hydrogen adsorption on transition metal carbides: a DFT study

Modelling the bulk properties of ambient pressure polymorphs of zirconia

Group Transfer to an Aliphatic Bond: A Biomimetic Study Inspired by Nonheme Iron Halogenases

Overview on theoretical studies discriminating the two-oxidant versus two-state-reactivity models for substrate monoxygenation by cytochrome P450 enzymes

Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

Origin of the Enhanced Reactivity of μ‑Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I

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