| 
        
                            
                    
     | 
        
        
            High-Resolution 17 O Solid-State NMR as a Unique Probe for Investigating Oxalate Binding Modes in Materials: The Case Study of Calcium Oxalate Biominerals
        
                            
                                                                                                            Ieva Goldberga
                                                                ,
                                                                                                                                Ivan Hung
                                                                ,
                                                                                                                                Vincent Sarou-Kanian
                                                                ,
                                                                                                                                Christel Gervais
                                                                ,
                                                                                                                                Zhehong Gan
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-04603458
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Fast vibrational analysis of molecular systems
        
                            
                                                                                                            Hugo Petitjean
                                                                ,
                                                                                                                                Aude Giard
                                                                ,
                                                                                                                                Jean‐Pierre Flament
                                                                ,
                                                                                                                                Catherine Berthomieu
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-04797530
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface
        
                            
                                                                                                            A. Merlen
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Mathieu E Edely
                                                                ,
                                                                                                                                Michel Rérat
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-03879703
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Intermolecular interactions of the extended recognition site of VIM ‐2 metallo‐β‐lactamase with 1,2,4‐triazole‐3‐thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC
        
                            
                                                                                                            Karolina Kwapien
                                                                ,
                                                                                                                                Laurent Gavara
                                                                ,
                                                                                                                                Jean‐denis Docquier
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Jean-François Hernandez
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-03366053
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Symmetry-Forbidden-Mode Detection in SrTiO 3 Nanoislands with Tip-Enhanced Raman Spectroscopy
        
                            
                                                                                                            Azza Hadj Youssef
                                                                ,
                                                                                                                                Jiawei Zhang
                                                                ,
                                                                                                                                Alborz Ehteshami
                                                                ,
                                                                                                                                Gitanjali Kolhatkar
                                                                ,
                                                                                                                                Chahinez Dab
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-03420153
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Cost-efficient and user-friendly 17O/ 18O labeling procedures of fatty acids using mechanochemistry
        
                            
                                                                                                            Jessica Špačková
                                                                ,
                                                                                                                                Charlyn Fabra
                                                                ,
                                                                                                                                Guillaume Cazals
                                                                ,
                                                                                                                                Marie Hubert-Roux
                                                                ,
                                                                                                                                Isabelle Schmitz-Afonso
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-03322217
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors
        
                            
                                                                                                            Laurent Gavara
                                                                ,
                                                                                                                                Laurent Sevaille
                                                                ,
                                                                                                                                Filomena de Luca
                                                                ,
                                                                                                                                Paola Mercuri
                                                                ,
                                                                                                                                Carine Bebrone
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-02997719
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            How Cu I and Na I Interact with Faujasite Zeolite? A Theoretical Investigation
        
                            
                                                                                                            Hugo Petitjean
                                                                ,
                                                                                                                                Christine Lepetit
                                                                ,
                                                                                                                                Zalfa Nour
                                                                ,
                                                                                                                                Romuald Poteau
                                                                ,
                                                                                                                                Iker Del rosal
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-03117227
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            4-(N-Alkyl- and -Acyl-amino)-1,2,4-triazole-3-thione Analogs as Metallo-β-Lactamase Inhibitors: Impact of 4-Linker on Potency and Spectrum of Inhibition
        
                            
                                                                                                            Laurent Gavara
                                                                ,
                                                                                                                                Federica Verdirosa
                                                                ,
                                                                                                                                Alice Legru
                                                                ,
                                                                                                                                Paola Sandra Mercuri
                                                                ,
                                                                                                                                Lionel Nauton
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-02997710
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Unveiling the Structure and Reactivity of Fatty-Acid Based (Nano)materials Thanks to Efficient and Scalable 17O and 18O-Isotopic Labeling Schemes
        
                            
                                                                                                            Jessica Špačková
                                                                ,
                                                                                                                                Charlyn Fabra
                                                                ,
                                                                                                                                Sébastien Mittelette
                                                                ,
                                                                                                                                Emeline Gaillard
                                                                ,
                                                                                                                                Chia-Hsin Chen
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-03117231
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Copper Coordination to Water and Ammonia in Cu II -Exchanged SSZ-13: Atomistic Insights from DFT Calculations and in Situ XAS Experiments
        
                            
                                                                                                            B. Kerkeni
                                                                ,
                                                                                                                                D. Berthout
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                D. Doronkin
                                                                ,
                                                                                                                                M. Casapu
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01863890
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Porous Porphyrin-Based Organosilica Nanoparticles for NIR Two-Photon Photodynamic Therapy and Gene Delivery in Zebrafish
        
                            
                                                                                                            Chiara Mauriello Jimenez
                                                                ,
                                                                                                                                Dina Aggad
                                                                ,
                                                                                                                                Jonas Croissant
                                                                ,
                                                                                                                                Karen Tresfield
                                                                ,
                                                                                                                                Danielle Laurencin
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01973302
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Modeling Ammonia and Water Co-Adsorption in CuI-SSZ-13 Zeolite Using DFT Calculations
        
                            
                                                                                                            Hugo Petitjean
                                                                ,
                                                                                                                                Céline Chizallet
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01949636
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Hydrophobic alpha,alpha-Disubstituted Disilylated TESDpg Induces Incipient 3 10 -Helix in Short Tripeptide Sequence
        
                            
                                                                                                            Roberto Fanelli
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Claude Didierjean
                                                                ,
                                                                                                                                Abdelatif Doudouh
                                                                ,
                                                                                                                                Aurélien Lebrun
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01552320
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry
        
                            
                                                                                                            Karolina Kwapien
                                                                ,
                                                                                                                                Mirna Damergi
                                                                ,
                                                                                                                                Serge Nader
                                                                ,
                                                                                                                                Léa El Khoury
                                                                ,
                                                                                                                                Zeina Hobaika
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-02126854
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                            
                    
     | 
        
        
            Coordination Networks Based on Boronate and Benzoxaborolate Ligands
        
                            
                                                                                                            Saad Sene
                                                                ,
                                                                                                                                Marie Pizzoccaro
                                                                ,
                                                                                                                                Joris Vezzani
                                                                ,
                                                                                                                                Marc Reinholdt
                                                                ,
                                                                                                                                Philippe Gaveau
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01313402
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Coordination complexes of 4-methylimidazole with Zn-II and Cu-II in gas phase and in water: a DFT study
        
                            
                                                                                                            Malek Boukallaba
                                                                ,
                                                                                                                                Boutheïna Kerkeni
                                                                ,
                                                                                                                                Christine Lepetit
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01936043
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Prediction of pKa Using DFT: the Nicotianamine Polyacid Example
        
                            
                                                                                                            Aude Giard
                                                                ,
                                                                                                                                J.-S. Filhol
                                                                ,
                                                                                                                                Franck Jolibois
                                                                ,
                                                                                                                                Florine Cavelier
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01412041
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Coordination polymers based on alkylboronate ligands: synthesis, characterization, and computational modelling
        
                            
                                                                                                            Dorothée Berthomieu
                                                                ,
                                                                                                                                Christel Gervais
                                                                ,
                                                                                                                                Guillaume Renaudin
                                                                ,
                                                                                                                                Marc Reinholdt
                                                                ,
                                                                                                                                Saad Sene
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-01175713
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                 
                        
                     
                                    
     | 
        
        
            Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor
        
                            
                                                                                                            Elaine Rose Maia
                                                                ,
                                                                                                                                Daniela Regina Bazuchi Magalhães
                                                                ,
                                                                                                                                Dan A. Lerner
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Jean-Marie Bernassau
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01081095
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Polarizable Molecular Mechanics Studies of Cu(I)/Zn(II) Superoxide Dismutase: Bimetallic Binding Site and Structured Waters
        
                            
                                                                                                            Nohad Gresh
                                                                ,
                                                                                                                                Krystel El Hage
                                                                ,
                                                                                                                                David Perahia
                                                                ,
                                                                                                                                Jean-Philip Piquemal
                                                                ,
                                                                                                                                C. Berthomieu
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-01081843
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation
        
                            
                                                                                                            Zalpha Nour
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00923030
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Mid- and Far-Infrared Marker Bands of the Metal Coordination Sites of the Histidine Side Chains in the Protein Cu,Zn-Superoxide Dismutase
        
                            
                                                                                                            Bertrand Xerri
                                                                ,
                                                                                                                                Hugo Petitjean
                                                                ,
                                                                                                                                François Dupeyrat
                                                                ,
                                                                                                                                Jean-Pierre Flament
                                                                ,
                                                                                                                                Alain Lorphelin
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-01078308
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach
        
                            
                                                                                                            Aude Giard
                                                                ,
                                                                                                                                Bertrand Xerri
                                                                ,
                                                                                                                                Ilaria Ciofini
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-01081090
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            A combined experimental-computational study of benzoxaborole crystal structures
        
                            
                                                                                                            Saad Sene
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Bruno Donnadieu
                                                                ,
                                                                                                                                Sébastien Richeter
                                                                ,
                                                                                                                                Joris Vezzani
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-01016181
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Silaproline Helical Mimetics Selectively Form an All-trans PPII Helix
        
                            
                                                                                                            Charlotte Martin
                                                                ,
                                                                                                                                Baptiste Legrand
                                                                ,
                                                                                                                                Aurélien Lebrun
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Jean Martinez
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-01078148
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                 
                        
                     
                                    
     | 
        
        
            Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations
        
                            
                                                                                                            Saad Sene
                                                                ,
                                                                                                                                Marc Reinholdt
                                                                ,
                                                                                                                                Guillaume Renaudin
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Claudio Zicovich-Wilson
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00784863
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Electrochemically Induced Far-Infrared Difference Spectroscopy on Metalloproteins Using Advanced Synchrotron Technology
        
                            
                                                                                                            Vita Nicolas
                                                                ,
                                                                                                                                Brubach Jean-Blaise
                                                                ,
                                                                                                                                Rainer Hienerwadel
                                                                ,
                                                                                                                                Nicolas Bremond
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00824702
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Adsorption of Acetone Vapor by Cu-BTC: An Experimental and Computational Study
        
                            
                                                                                                            Thibault Terencio
                                                                ,
                                                                                                                                Francesco Di Renzo
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Philippe Trens
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00910697
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Comment on "A Computational Exploration of the CO adsorption in cation-exchanged Faujasites
        
                            
                                                                                                            Z. Nour
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Guillaume Maurin
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00920215
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            A computational exploration of the CO adsorption in Cation-exchanged Faujasites
        
                            
                                                                                                            Zalfa Nour
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Q.Y. Yang
                                                                ,
                                                                                                                                Guillaume Maurin
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00777335
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Profiling the Active Site of a Copper Enzyme through Its Far-Infrared Fingerprint
        
                            
                                                                                                            Laure Marboutin
                                                                ,
                                                                                                                                Hugo Petitjean
                                                                ,
                                                                                                                                Bertrand Xerri
                                                                ,
                                                                                                                                Nicolas Vita
                                                                ,
                                                                                                                                François Dupeyrat
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00806802
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Nickel Coordination to Lattice Oxygens in Basic LSX, X and Y Sodium Faujasites: A DFT Study
        
                            
                                                                                                            Hazar Guesmi
                                                                ,
                                                                                                                                Dominique Costa
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Pascale Massiani
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00602938
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Modeling of the Conformational Flexibility and E/Z Isomerism of Thiazoximic Acid and Cefotaxime
        
                            
                                                                                                            Dan A. Lerner
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                E.R. Maia
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00526520
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Reactivity of oxygen species formed upon N2O dissociation over Fe-ZSM-5 zeolite: CO oxidation as a model
        
                            
                                                                                                            Hazar Guesmi
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Lioubov Kiwi-Minsker
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00489623
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Cooperative Cation Migrations upon CO Addition in CuI- and Alkali-Exchanged Faujasite: A DFT Study
        
                            
                                                                                                            Zalfa Nour
                                                                ,
                                                                                                                                Hugo Petitjean
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00526239
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                 
                        
                     
                                    
     | 
        
        
            Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5
        
                            
                                                                                                            Hazar Guesmi
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Bromley Bryan
                                                                ,
                                                                                                                                Bernard Coq
                                                                ,
                                                                                                                                Lioubov Kiwi-Minsker
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00489625
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Vibrational Modeling of Copper−Histamine Complexes: Metal−Ligand IR Modes Investigation
        
                            
                                                                                                            Bertrand Xerri
                                                                ,
                                                                                                                                Jean-Pierre Flament
                                                                ,
                                                                                                                                Hugo Petitjean
                                                                ,
                                                                                                                                C. Berthomieu
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00425488
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Nitrous Oxide Decomposition on the Binuclear [FeII(µ-O)(µ-OH)FeII] Center in Fe-ZSM-5 Zeolite
        
                            
                                                                                                            Hazar Guesmi
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Lioubov Kiwi-Minsker
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00344565
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            N2O decomposition over (μ-oxo)(μ-hydroxo)di-iron complex supported by ZSM-5 zeolite: effect of cluster size on DFT energy profile
        
                            
                                                                                                            Hazar Guesmi
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Lioubov Kiwi-Minsker
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00344546
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Site-Specific Anchoring of a Flavonol Dye into Zeolite β Nanoparticles
        
                            
                                                                                                            Tristan Doussineau
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Nicole Floquet
                                                                ,
                                                                                                                                Monique Smaihi
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00171989
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Flavonol dye molecules in zeolite beta nanocrystals for biodiagnostic applications
        
                            
                                                                                                            Tristan Doussineau
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Nicole Floquet
                                                                ,
                                                                                                                                Monique Smaihi
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00344537
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Catalyse hétérogène sur zéolithes-ions métaux : modélisation
        
                            
                                                                                                            Dorothée Berthomieu
                                                                                    
                 
                            La Gazette du CINES, 2007, 21, pp.1-8, N°ISSN: 1291-2611 
                 Article dans une revue
                    
        
        
            
                
                    hal-00344550
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Recent Advances in CuI/IIY: Experiments and Modeling
        
                            
                                                                                                            Dorothée Berthomieu
                                                                ,
                                                                                                                                Gerard Delahay
                                                                                    
                 
                            
                 Article dans une revue
                    
        
        
            
                
                    hal-00177863
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Probing CuI-Exchanged Zeolite with CO: DFT Modeling and Experiment
        
                            
                                                                                                            Nicolas Jardillier
                                                                ,
                                                                                                                                Enrique Ayala Villagomez
                                                                ,
                                                                                                                                Gerard Delahay
                                                                ,
                                                                                                                                Bernard Coq
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00177867
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Theoretical Study of CuI-Y Zeolite: Structure and Electronic Properties
        
                            
                                                                                                            Nicolas Jardillier
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Annick Goursot
                                                                ,
                                                                                                                                Ulises Reveles
                                                                ,
                                                                                                                                Andreas Köster
                                                                                    
                 
                            Journal of the Chemical Society B: Physical Organic Journal of the Chemical Society B: Physical Organic, 2006, 110, pp.18440.  ⟨10.1021/jp063568o⟩ 
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00186590
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Experimental and theoretical approaches to the study of TMI-zeolite (TM = Fe, Co, Cu)
        
                            
                                                                                                            Dorothée Berthomieu
                                                                ,
                                                                                                                                Nicolas Jardillier
                                                                ,
                                                                                                                                Gerard Delahay
                                                                ,
                                                                                                                                Bernard Coq
                                                                ,
                                                                                                                                Annick Goursot
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00178073
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Corrigendum to “Toward a molecular description of heterogeneous catalysis: transitional metal ions in zeolites” [J. Catal. 216 (2003) 324–332] ?
        
                            
                                                                                                            Annick Goursot
                                                                ,
                                                                                                                                Bernard Coq
                                                                ,
                                                                                                                                François Fajula
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Gerard Delahay
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00178294
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            The Influence of Cocations H, Na, and Ba on the Properties of Cu-Faujasite for the Selective Catalytic Reduction of NO by NH3: An Operando DRIFT Study
        
                            
                                                                                                            Bernard Coq
                                                                ,
                                                                                                                                Gerard Delahay
                                                                ,
                                                                                                                                Robert Durand
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Enrique Ayala Villagomez
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00178278
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Selective Catalytic Reduction of NO by NH3 on Cu-Faujasite Catalysts: An Experimental and Quantum Chemical Approach
        
                            
                                                                                                            Gerard Delahay
                                                                ,
                                                                                                                                Enrique Ayala Villagomez
                                                                ,
                                                                                                                                Jean-Marie Ducéré
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Annick Goursot
                                                                                            et al.
                            
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00178383
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Modelling transition metal cations in zeolites: how do they interact with the framework?
        
                            
                                                                                                            Dorothée Berthomieu
                                                                ,
                                                                                                                                Annick Goursot
                                                                ,
                                                                                                                                Jean-Marie Ducéré
                                                                ,
                                                                                                                                Gerard Delahay
                                                                ,
                                                                                                                                Bernard Coq
                                                                                            et al.
                            
                 
                            Studies in Surface Science and Catalysis, 2001, 135, pp.15-P-23 
                 Article dans une revue
                    
        
        
            
                
                    hal-00178920
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            Theoretical Modeling of a Copper Site in a Cu(II)-Y Zeolite
        
                            
                                                                                                            Dorothée Berthomieu
                                                                ,
                                                                                                                                Salaïja Krishnamurty
                                                                ,
                                                                                                                                Bernard Coq
                                                                ,
                                                                                                                                Gerard Delahay
                                                                ,
                                                                                                                                Annick Goursot
                                                                                    
                 
                            
                 Article dans une revue
                    
                    istex
        
        
            
                
                    hal-00178390
                                            v1
                                    
            
        
     | 
                                                                                
    | 
        
                                                
     | 
        
        
            A new mechanism for the SCR of NOx by NH3 on Cu-zeolite catalysts
        
                            
                                                                                                            Bernard Coq
                                                                ,
                                                                                                                                Stéphane Kieger
                                                                ,
                                                                                                                                Gerard Delahay
                                                                ,
                                                                                                                                Dorothée Berthomieu
                                                                ,
                                                                                                                                Annick Goursot
                                                                                    
                 
                            Studies in Surface Science and Catalysis, 2000, 130, pp.1481-1486 
                 Article dans une revue
                    
        
        
            
                
                    hal-00181098
                                            v1
                                    
            
        
     |