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48


Journal articles44 documents

  • Jessica Špačková, Charlyn Fabra, Sébastien Mittelette, Emeline Gaillard, Chia-Hsin Chen, et al.. Unveiling the Structure and Reactivity of Fatty-Acid Based (Nano)materials Thanks to Efficient and Scalable 17O and 18O-Isotopic Labeling Schemes. Journal of the American Chemical Society, American Chemical Society, 2020, 142 (50), pp.21068-21081. ⟨10.1021/jacs.0c09383⟩. ⟨hal-03117231⟩
  • Laurent Gavara, Laurent Sevaille, Filomena de Luca, Paola Mercuri, Carine Bebrone, et al.. 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors. European Journal of Medicinal Chemistry, Elsevier, 2020, 208, pp.112720. ⟨10.1016/j.ejmech.2020.112720⟩. ⟨hal-02997719⟩
  • Laurent Gavara, Federica Verdirosa, Alice Legru, Paola Sandra Mercuri, Lionel Nauton, et al.. 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. Biomolecules, MDPI, 2020, 10 (8), pp.1094. ⟨10.3390/biom10081094⟩. ⟨hal-02997710⟩
  • Hugo Petitjean, Christine Lepetit, Zalfa Nour, Romuald Poteau, Iker Del rosal, et al.. How Cu I and Na I Interact with Faujasite Zeolite? A Theoretical Investigation. Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (51), pp.28026-28037. ⟨10.1021/acs.jpcc.0c06862⟩. ⟨hal-03117227⟩
  • Hugo Petitjean, Céline Chizallet, Dorothée Berthomieu. Modeling Ammonia and Water Co-Adsorption in CuI-SSZ-13 Zeolite Using DFT Calculations. Industrial and engineering chemistry research, American Chemical Society, 2018, 57 (47), pp.15982-15990. ⟨10.1021/acs.iecr.8b03821⟩. ⟨hal-01949636⟩
  • Chiara Mauriello Jimenez, Dina Aggad, Jonas Croissant, Karen Tresfield, Danielle Laurencin, et al.. Porous Porphyrin-Based Organosilica Nanoparticles for NIR Two-Photon Photodynamic Therapy and Gene Delivery in Zebrafish. Advanced Functional Materials, Wiley, 2018, 28 (21), pp.1800235. ⟨10.1002/adfm.201800235⟩. ⟨hal-01973302⟩
  • Roberto Fanelli, Dorothée Berthomieu, Claude Didierjean, Abdelatif Doudouh, Aurélien Lebrun, et al.. Hydrophobic alpha,alpha-Disubstituted Disilylated TESDpg Induces Incipient 3 10 -Helix in Short Tripeptide Sequence. Organic Letters, American Chemical Society, 2017, 19 (11), pp.2937 - 2940. ⟨10.1021/acs.orglett.7b01172⟩. ⟨hal-01552320⟩
  • Karolina Kwapien, Mirna Damergi, Serge Nader, Léa El Khoury, Zeina Hobaika, et al.. 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. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (26), pp.6295-6312. ⟨10.1021/acs.jpcb.7b01053⟩. ⟨hal-02126854⟩
  • Saad Sene, Marie Pizzoccaro, Joris Vezzani, Marc Reinholdt, Philippe Gaveau, et al.. Coordination Networks Based on Boronate and Benzoxaborolate Ligands. Crystals, MDPI, 2016, Crystals, 6 (5), pp.48. ⟨10.3390/cryst6050048⟩. ⟨hal-01313402⟩
  • Aude Giard, J.-S. Filhol, Franck Jolibois, Florine Cavelier, Dorothée Berthomieu. Prediction of pKa Using DFT: the Nicotianamine Polyacid Example. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (11), pp.5493. ⟨10.1021/acs.jctc.6b00404⟩. ⟨hal-01412041⟩
  • Malek Boukallaba, Boutheïna Kerkeni, Christine Lepetit, Dorothée Berthomieu. Coordination complexes of 4-methylimidazole with Zn-II and Cu-II in gas phase and in water: a DFT study. Journal of Molecular Modeling, Springer Verlag (Germany), 2016, 22 (12), pp.301. ⟨10.1007/s00894-016-3167-x⟩. ⟨hal-01936043⟩
  • Dorothée Berthomieu, Christel Gervais, Guillaume Renaudin, Marc Reinholdt, Saad Sene, et al.. Coordination polymers based on alkylboronate ligands: synthesis, characterization, and computational modelling. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2015, pp.1182-1191. ⟨10.1002/ejic.201402561⟩. ⟨hal-01175713⟩
  • Zalpha Nour, Dorothée Berthomieu. Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation. Molecular Simulation, Taylor & Francis, 2014, 40 (1-3), pp.33-44. ⟨10.1080/08927022.2013.848281⟩. ⟨hal-00923030⟩
  • Saad Sene, Dorothée Berthomieu, Bruno Donnadieu, Sébastien Richeter, Joris Vezzani, et al.. A combined experimental-computational study of benzoxaborole crystal structures. CrystEngComm, Royal Society of Chemistry, 2014, 16 (23), pp.4999-5011. ⟨10.1039/c4ce00313f⟩. ⟨hal-01016181⟩
  • Bertrand Xerri, Hugo Petitjean, François Dupeyrat, Jean-Pierre Flament, Alain Lorphelin, et al.. Mid- and Far-Infrared Marker Bands of the Metal Coordination Sites of the Histidine Side Chains in the Protein Cu,Zn-Superoxide Dismutase. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2014, pp.4650-4659. ⟨10.1002/ejic.201402263⟩. ⟨hal-01078308⟩
  • Charlotte Martin, Baptiste Legrand, Aurélien Lebrun, Dorothée Berthomieu, Jean Martinez, et al.. Silaproline Helical Mimetics Selectively Form an All-trans PPII Helix. Chemistry - A European Journal, Wiley-VCH Verlag, 2014, 20 (44), pp.1420-14244. ⟨10.1002/chem.201404820⟩. ⟨hal-01078148⟩
  • Aude Giard, Bertrand Xerri, Ilaria Ciofini, Dorothée Berthomieu. Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach. Chemical Physics Letters, Elsevier, 2014, 614 (44), pp.226. ⟨10.1016/j.cplett.2014.09.039⟩. ⟨hal-01081090⟩
  • Elaine Rose Maia, Daniela Regina Bazuchi Magalhães, Dan A. Lerner, Dorothée Berthomieu, Jean-Marie Bernassau. Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor. Advances in Inorganic Chemistry, Elsevier, 2014, 2014, pp.1. ⟨10.1155/2014/398948⟩. ⟨hal-01081095⟩
  • Nohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, et al.. Polarizable Molecular Mechanics Studies of Cu(I)/Zn(II) Superoxide Dismutase: Bimetallic Binding Site and Structured Waters. Journal of Computational Chemistry, Wiley, 2014, 35 (29), pp.2096-2106. ⟨10.1002/jcc.23724⟩. ⟨hal-01081843⟩
  • Saad Sene, Marc Reinholdt, Guillaume Renaudin, Dorothée Berthomieu, Claudio Zicovich-Wilson, et al.. Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations. Chemistry - A European Journal, Wiley-VCH Verlag, 2013, 19, pp.880-891. ⟨10.1002/chem.201203560⟩. ⟨hal-00784863⟩
  • Thibault Terencio, Francesco Di Renzo, Dorothée Berthomieu, Philippe Trens. Adsorption of Acetone Vapor by Cu-BTC: An Experimental and Computational Study. Journal of Physical Chemistry C, American Chemical Society, 2013, 117, pp.26156-26165. ⟨10.1021/jp410152p⟩. ⟨hal-00910697⟩
  • Vita Nicolas, Brubach Jean-Blaise, Hienerwadel Rainer, Nicolas Bremond, Dorothée Berthomieu, et al.. Electrochemically Induced Far-Infrared Difference Spectroscopy on Metalloproteins Using Advanced Synchrotron Technology. Analytical Chemistry, American Chemical Society, 2013, 85 (5), pp.2891-2898. ⟨10.1021/ac303511g⟩. ⟨hal-00824702⟩
  • Zalfa Nour, Dorothée Berthomieu, Q.Y. Yang, Guillaume Maurin. A computational exploration of the CO adsorption in Cation-exchanged Faujasites. Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (46), pp.24512. ⟨10.1021/jp305145s⟩. ⟨hal-00777335⟩
  • Hazar Guesmi, Dominique Costa, Dorothée Berthomieu, Pascale Massiani. Nickel Coordination to Lattice Oxygens in Basic LSX, X and Y Sodium Faujasites: A DFT Study. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (13), pp.5607-5618. ⟨10.1021/jp108172t⟩. ⟨hal-00602938⟩
  • Dan Lerner, Dorothée Berthomieu, E.R. Maia. Modeling of the Conformational Flexibility and E/Z Isomerism of Thiazoximic Acid and Cefotaxime. International Journal of Quantum Chemistry, Wiley, 2011, 111, pp.1222-1238. ⟨10.1002/qua.22828⟩. ⟨hal-00526520⟩
  • Zalfa Nour, Hugo Petitjean, Dorothée Berthomieu. Cooperative Cation Migrations upon CO Addition in CuI- and Alkali-Exchanged Faujasite: A DFT Study. Journal of Physical Chemistry C, American Chemical Society, 2010, 114 (41), pp.17802-17811. ⟨10.1021/jp106630m⟩. ⟨hal-00526239⟩
  • Hazar Guesmi, Dorothée Berthomieu, Lioubov Kiwi-Minsker. Reactivity of oxygen species formed upon N2O dissociation over Fe-ZSM-5 zeolite: CO oxidation as a model. Catalysis Communications, Elsevier, 2010, 11 (12), pp.1026-1031. ⟨10.1016/j.catcom.2010.05.001⟩. ⟨hal-00489623⟩
  • Hazar Guesmi, Dorothée Berthomieu, Bromley Bryan, Bernard Coq, Lioubov Kiwi-Minsker. Theoretical evidence of the observed kinetic order dependence on temperature during the N2O decomposition over Fe-ZSM-5. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12, pp.2873 - 2878. ⟨10.1039/b918954h⟩. ⟨hal-00489625⟩
  • Bertrand Xerri, Jean-Pierre Flament, Hugo Petitjean, Catherine Berthomieu, Dorothée Berthomieu. Vibrational Modeling of Copper−Histamine Complexes: Metal−Ligand IR Modes Investigation. Journal of Physical Chemistry B, American Chemical Society, 2009, 113 (45), pp.15119-15127. ⟨10.1021/jp905917z⟩. ⟨hal-00425488⟩
  • Hazar Guesmi, Dorothée Berthomieu, Lioubov Kiwi-Minsker. Nitrous Oxide Decomposition on the Binuclear [FeII(µ-O)(µ-OH)FeII] Center in Fe-ZSM-5 Zeolite. Journal of Physical Chemistry C, American Chemical Society, 2008, 112 (51), pp.20319-20328. ⟨10.1021/jp808044r⟩. ⟨hal-00344565⟩
  • Hazar Guesmi, Dorothée Berthomieu, Lioubov Kiwi-Minsker. N2O decomposition over (μ-oxo)(μ-hydroxo)di-iron complex supported by ZSM-5 zeolite: effect of cluster size on DFT energy profile. Studies in Surface Science and Catalysis, Elsevier, 2008, 174, pp.1123-1126. ⟨10.1016/S0167-2991(08)80083-3⟩. ⟨hal-00344546⟩
  • Tristan Doussineau, Dorothée Berthomieu, Nicole Floquet, Monique Smaihi. Flavonol dye molecules in zeolite beta nanocrystals for biodiagnostic applications. Studies in Surface Science and Catalysis, Elsevier, 2007, 170, pp.1535-1539. ⟨10.1016/S0167-2991(07)81027-5⟩. ⟨hal-00344537⟩
  • Dorothée Berthomieu. Catalyse hétérogène sur zéolithes-ions métaux : modélisation. La Gazette du CINES, CINES, 2007, pp.1-8, N°ISSN: 1291-2611. ⟨hal-00344550⟩
  • Tristan Doussineau, Dorothée Berthomieu, Nicole Floquet, Monique Smaihi. Site-Specific Anchoring of a Flavonol Dye into Zeolite â Nanoparticles. Journal of Physical Chemistry C, American Chemical Society, 2007, 111 (21), pp.7578-7585. ⟨10.1021/jp0690188⟩. ⟨hal-00171989⟩
  • Dorothée Berthomieu, Gerard Delahay. Recent Advances in CuI/IIY: Experiments and Modeling. Catalysis Reviews: Science and Engineering, Taylor & Francis, 2006, 48, pp.269-313. ⟨10.1080/01614940600796349⟩. ⟨hal-00177863⟩
  • Nicolas Jardillier, Enrique Ayala Villagomez, Gerard Delahay, Bernard Coq, Dorothée Berthomieu. Probing CuI-Exchanged Zeolite with CO: DFT Modeling and Experiment. Journal of Physical Chemistry B, American Chemical Society, 2006, 110 (33), pp.16413-16421. ⟨10.1021/jp063190u⟩. ⟨hal-00177867⟩
  • Nicolas Jardillier, Dorothée Berthomieu, Annick Goursot, Ulises Reveles, Andreas Köster. Theoretical Study of CuI-Y Zeolite: Structure and Electronic Properties. Journal of the Chemical Society B: Physical Organic Journal of the Chemical Society B: Physical Organic, Royal Society of Chemistry, 2006, 110, pp.18440. ⟨10.1021/jp063568o⟩. ⟨hal-00186590⟩
  • Dorothée Berthomieu, Nicolas Jardillier, Gerard Delahay, Bernard Coq, Annick Goursot. Experimental and theoretical approaches to the study of TMI-zeolite (TM = Fe, Co, Cu). Catalysis Today, Elsevier, 2005, 110, pp.294-302. ⟨10.1016/j.cattod.2005.09.035⟩. ⟨hal-00178073⟩
  • Annick Goursot, Bernard Coq, François Fajula, Dorothée Berthomieu, Gerard Delahay. Corrigendum to “Toward a molecular description of heterogeneous catalysis: transitional metal ions in zeolites” [J. Catal. 216 (2003) 324–332] ?. Journal of Catalysis, Elsevier, 2004, 225, pp.256. ⟨10.1016/j.jcat.2004.04.003⟩. ⟨hal-00178294⟩
  • Bernard Coq, Gerard Delahay, Robert Durand, Dorothée Berthomieu, Enrique Ayala Villagomez. 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. Journal of Physical Chemistry B, American Chemical Society, 2004, 108, pp.11062-11068. ⟨10.1021/jp040291o⟩. ⟨hal-00178278⟩
  • Gerard Delahay, Enrique Ayala Villagomez, Jean-Marie Ducéré, Dorothée Berthomieu, Annick Goursot, et al.. Selective Catalytic Reduction of NO by NH3 on Cu-Faujasite Catalysts: An Experimental and Quantum Chemical Approach. ChemPhysChem, Wiley-VCH Verlag, 2002, 318, pp.686-692. ⟨10.1002/1439-7641(20020816)3:8<686::AID-CPHC686>3.0.CO;2-G⟩. ⟨hal-00178383⟩
  • Dorothée Berthomieu, Salaïja Krishnamurty, Bernard Coq, Gerard Delahay, Annick Goursot. Theoretical Modeling of a Copper Site in a Cu(II)-Y Zeolite. Journal of Physical Chemistry B, American Chemical Society, 2001, 105, pp.1149-1156. ⟨10.1021/jp002929b⟩. ⟨hal-00178390⟩
  • Dorothée Berthomieu, Annick Goursot, Jean-Marie Ducéré, Gerard Delahay, Bernard Coq, et al.. Modelling transition metal cations in zeolites: how do they interact with the framework?. Studies in Surface Science and Catalysis, Elsevier, 2001, 135, pp.15-P-23. ⟨hal-00178920⟩
  • Bernard Coq, Stéphane Kieger, Gerard Delahay, Dorothée Berthomieu, Annick Goursot. A new mechanism for the SCR of NOx by NH3 on Cu-zeolite catalysts. Studies in Surface Science and Catalysis, Elsevier, 2000, 130, pp.1481-1486. ⟨hal-00181098⟩

Conference papers2 documents

  • Dorothée Berthomieu, Olivier Coutard, Dimitri Peaucelle, Philippe Büttgen, Julie Gavard, et al.. La recherche publique en France en 2019 : Diagnostic et propositions du Comité national. Session extraordinaire du Comité national de la recherche scientifique, Jul 2019, Paris, France. ⟨hal-02289205⟩
  • Hazar Guesmi, Dorothée Berthomieu, Lioubov Kiwi-Minsker. N2O decomposition over (μ-oxo)(μ-hydroxo)di-iron complex supported by ZSM-5 zeolite: effect of cluster size on DFT energy profile. 4th International FEZA Conference, Sep 2008, Paris, France. pp.1123-1126. ⟨hal-00353953⟩

Book sections2 documents

  • Dorothée Berthomieu, Sailaja Krishnamurty. Characterization of structure and reactivity of transition metal ions in zeolites using static and molecular dynamics DFT calculations. M V. A. Basiuk and P. Ugliengo. Quantum Chemical Calculations of Surfaces and Interfaces of Materials, Nanotechnology Book Series, ASP, pp.107-132, 2009, Nanotechnology Book Series. ⟨hal-00489628⟩
  • Gerard Delahay, Dorothée Berthomieu, Annick Goursot, Bernard Coq. Zeolite-Based Catalysts for the Abatment of NOx and N2O Emissions from Man-Made Activities. M.A. Keane. Interfacial Applications in Environmental Engineering, Marcel Dekker Inc., pp.1-24, 2003, Surfactant Science Series. ⟨hal-00180423⟩