Nombre de documents

24


Article dans une revue23 documents

  • 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〉
  • 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〉
  • Saad Sene, Marie Pizzoccaro, Joris Vezzani, Marc Reinholdt, Philippe Gaveau, et al.. Coordination Networks Based on Boronate and Benzoxaborolate Ligands. Crystals, Crystals Editorial Office MDPI AG, 2016, Crystals, 6 (5), pp.48. 〈10.3390/cryst6050048〉. 〈hal-01313402〉
  • 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〉
  • 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. 〈http://onlinelibrary.wiley.com/doi/10.1002/ejic.201402263/abstract〉. 〈10.1002/ejic.201402263〉. 〈hal-01078308〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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. 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〉
  • 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〉
  • Dorothée Berthomieu. Catalyse hétérogène sur zéolithes-ions métaux : modélisation. Gazette du CINES, CINES, 2007, pp.1-8, N°ISSN: 1291-2611. 〈hal-00344550〉
  • 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〉
  • 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〉
  • 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〉
  • 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, 2005, 110, pp.294-302. 〈10.1016/j.cattod.2005.09.035〉. 〈hal-00178073〉
  • 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〉

Chapitre d'ouvrage1 document

  • 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〉