Dorothée Berthomieu

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Carbon Dioxide Adsorption on Monoclinic Zirconia: DFT Calculations Support the Role of Polycoordinated Carbonates in IR Spectroscopy

Nicola Scafuri , Mathilde Iachella , Yannick Bleu , Dorothée Berthomieu , Hugo Petitjean

ChemCatChem, 2025, 17 (10), ⟨10.1002/cctc.202401857⟩

Article dans une revue hal-05363696v1
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Fast vibrational analysis of molecular systems

Hugo Petitjean , Aude Giard , Jean‐Pierre Flament , Catherine Berthomieu , Dorothée Berthomieu

Journal of Computational Chemistry, 2024, 45 (28), pp.2374-2382. ⟨10.1002/jcc.27450⟩

Article dans une revue hal-04797530v1
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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.

Inorganic Chemistry, 2024, 63 (22), pp.10179-10193. ⟨10.1021/acs.inorgchem.4c00300⟩

Article dans une revue hal-04603458v1
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Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface

A. Merlen , Dorothée Berthomieu , Mathieu E Edely , Michel Rérat

Physical Chemistry Chemical Physics, 2022, 24 (48), pp.29505-29511. ⟨10.1039/D2CP04157J⟩

Article dans une revue hal-03879703v1

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.

Journal of Physical Chemistry C, 2021, 125 (11), pp.6200-6208. ⟨10.1021/acs.jpcc.0c10938⟩

Article dans une revue hal-03420153v1
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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.

Journal of Computational Chemistry, 2021, 42 (2), pp.86-106. ⟨10.1002/jcc.26437⟩

Article dans une revue hal-03366053v1
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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.

Chemical Communications, 2021, 57 (55), pp.6812-6815. ⟨10.1039/D1CC02165F⟩

Article dans une revue hal-03322217v1
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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.

European Journal of Medicinal Chemistry, 2020, 208, pp.112720. ⟨10.1016/j.ejmech.2020.112720⟩

Article dans une revue hal-02997719v1
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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.

Journal of Physical Chemistry C, 2020, 124 (51), pp.28026-28037. ⟨10.1021/acs.jpcc.0c06862⟩

Article dans une revue hal-03117227v1
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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.

Biomolecules, 2020, 10 (8), pp.1094. ⟨10.3390/biom10081094⟩

Article dans une revue hal-02997710v1
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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.

Journal of the American Chemical Society, 2020, 142 (50), pp.21068-21081. ⟨10.1021/jacs.0c09383⟩

Article dans une revue hal-03117231v1
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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.

Journal of Physical Chemistry C, 2018, 122 (29), pp.16741 - 16755. ⟨10.1021/acs.jpcc.8b03572⟩

Article dans une revue hal-01863890v1

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.

Advanced Functional Materials, 2018, 28 (21), pp.1800235. ⟨10.1002/adfm.201800235⟩

Article dans une revue hal-01973302v1
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Modeling Ammonia and Water Co-Adsorption in CuI-SSZ-13 Zeolite Using DFT Calculations

Hugo Petitjean , Céline Chizallet , Dorothée Berthomieu

Industrial and engineering chemistry research, 2018, 57 (47), pp.15982-15990. ⟨10.1021/acs.iecr.8b03821⟩

Article dans une revue hal-01949636v1

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.

Organic Letters, 2017, 19 (11), pp.2937 - 2940. ⟨10.1021/acs.orglett.7b01172⟩

Article dans une revue hal-01552320v1

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.

Journal of Physical Chemistry B, 2017, 121 (26), pp.6295-6312. ⟨10.1021/acs.jpcb.7b01053⟩

Article dans une revue hal-02126854v1
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Coordination Networks Based on Boronate and Benzoxaborolate Ligands

Saad Sene , Marie Pizzoccaro , Joris Vezzani , Marc Reinholdt , Philippe Gaveau et al.

Crystals, 2016, Crystals, 6 (5), pp.48. ⟨10.3390/cryst6050048⟩

Article dans une revue hal-01313402v1

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

Journal of Molecular Modeling, 2016, 22 (12), pp.301. ⟨10.1007/s00894-016-3167-x⟩

Article dans une revue hal-01936043v1

Prediction of pKa Using DFT: the Nicotianamine Polyacid Example

Aude Giard , J.-S. Filhol , Franck Jolibois , Florine Cavelier , Dorothée Berthomieu

Journal of Chemical Theory and Computation, 2016, 12 (11), pp.5493. ⟨10.1021/acs.jctc.6b00404⟩

Article dans une revue hal-01412041v1

Coordination polymers based on alkylboronate ligands: synthesis, characterization, and computational modelling

Dorothée Berthomieu , Christel Gervais , Guillaume Renaudin , Marc Reinholdt , Saad Sene et al.

European Journal of Inorganic Chemistry, 2015, pp.1182-1191. ⟨10.1002/ejic.201402561⟩

Article dans une revue istex hal-01175713v1

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.

European Journal of Inorganic Chemistry, 2014, pp.4650-4659. ⟨10.1002/ejic.201402263⟩

Article dans une revue istex hal-01078308v1

Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach

Aude Giard , Bertrand Xerri , Ilaria Ciofini , Dorothée Berthomieu

Chemical Physics Letters, 2014, 614 (44), pp.226. ⟨10.1016/j.cplett.2014.09.039⟩

Article dans une revue istex hal-01081090v1

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

Advances in Inorganic Chemistry, 2014, 2014, pp.1. ⟨10.1155/2014/398948⟩

Article dans une revue hal-01081095v1

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.

Journal of Computational Chemistry, 2014, 35 (29), pp.2096-2106. ⟨10.1002/jcc.23724⟩

Article dans une revue istex hal-01081843v1

Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation

Zalpha Nour , Dorothée Berthomieu

Molecular Simulation, 2014, 40 (1-3), pp.33-44. ⟨10.1080/08927022.2013.848281⟩

Article dans une revue hal-00923030v1

A combined experimental-computational study of benzoxaborole crystal structures

Saad Sene , Dorothée Berthomieu , Bruno Donnadieu , Sébastien Richeter , Joris Vezzani et al.

CrystEngComm, 2014, 16 (23), pp.4999-5011. ⟨10.1039/c4ce00313f⟩

Article dans une revue hal-01016181v1

Silaproline Helical Mimetics Selectively Form an All-trans PPII Helix

Charlotte Martin , Baptiste Legrand , Aurélien Lebrun , Dorothée Berthomieu , Jean Martinez et al.

Chemistry - A European Journal, 2014, 20 (44), pp.1420-14244. ⟨10.1002/chem.201404820⟩

Article dans une revue istex hal-01078148v1

Adsorption of Acetone Vapor by Cu-BTC: An Experimental and Computational Study

Thibault Terencio , Francesco Di Renzo , Dorothée Berthomieu , Philippe Trens

Journal of Physical Chemistry C, 2013, 117, pp.26156-26165. ⟨10.1021/jp410152p⟩

Article dans une revue hal-00910697v1

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.

Chemistry - A European Journal, 2013, 19, pp.880-891. ⟨10.1002/chem.201203560⟩

Article dans une revue hal-00784863v1

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.

Analytical Chemistry, 2013, 85 (5), pp.2891-2898. ⟨10.1021/ac303511g⟩

Article dans une revue hal-00824702v1

Comment on "A Computational Exploration of the CO adsorption in cation-exchanged Faujasites

Z. Nour , Dorothée Berthomieu , Guillaume Maurin

Journal of Physical Chemistry C, 2013, 117 (42), pp.22165. ⟨10.1021/jp402417m⟩

Article dans une revue hal-00920215v1

A computational exploration of the CO adsorption in Cation-exchanged Faujasites

Zalfa Nour , Dorothée Berthomieu , Q.Y. Yang , Guillaume Maurin

Journal of Physical Chemistry C, 2012, 116 (46), pp.24512. ⟨10.1021/jp305145s⟩

Article dans une revue hal-00777335v1

Nickel Coordination to Lattice Oxygens in Basic LSX, X and Y Sodium Faujasites: A DFT Study

Hazar Guesmi , Dominique Costa , Dorothée Berthomieu , Pascale Massiani

Journal of Physical Chemistry C, 2011, 115 (13), pp.5607-5618. ⟨10.1021/jp108172t⟩

Article dans une revue hal-00602938v1

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.

Angewandte Chemie International Edition, 2011, 50, pp.8062-8066. ⟨10.1002/anie.201102014⟩

Article dans une revue istex hal-00806802v1

Modeling of the Conformational Flexibility and E/Z Isomerism of Thiazoximic Acid and Cefotaxime

Dan A. Lerner , Dorothée Berthomieu , E.R. Maia

International Journal of Quantum Chemistry, 2011, 111, pp.1222-1238. ⟨10.1002/qua.22828⟩

Article dans une revue istex hal-00526520v1

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

Catalysis Communications, 2010, 11 (12), pp.1026-1031. ⟨10.1016/j.catcom.2010.05.001⟩

Article dans une revue istex hal-00489623v1

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

Physical Chemistry Chemical Physics, 2010, 12, pp.2873 - 2878. ⟨10.1039/b918954h⟩

Article dans une revue hal-00489625v1

Cooperative Cation Migrations upon CO Addition in CuI- and Alkali-Exchanged Faujasite: A DFT Study

Zalfa Nour , Hugo Petitjean , Dorothée Berthomieu

Journal of Physical Chemistry C, 2010, 114 (41), pp.17802-17811. ⟨10.1021/jp106630m⟩

Article dans une revue hal-00526239v1

Vibrational Modeling of Copper−Histamine Complexes: Metal−Ligand IR Modes Investigation

Bertrand Xerri , Jean-Pierre Flament , Hugo Petitjean , C. Berthomieu , Dorothée Berthomieu

Journal of Physical Chemistry B, 2009, 113 (45), pp.15119-15127. ⟨10.1021/jp905917z⟩

Article dans une revue hal-00425488v1

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

Journal of Physical Chemistry C, 2008, 112 (51), pp.20319-20328. ⟨10.1021/jp808044r⟩

Article dans une revue hal-00344565v1

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

Studies in Surface Science and Catalysis, 2008, 174, pp.1123-1126. ⟨10.1016/S0167-2991(08)80083-3⟩

Article dans une revue hal-00344546v1

Site-Specific Anchoring of a Flavonol Dye into Zeolite β Nanoparticles

Tristan Doussineau , Dorothée Berthomieu , Nicole Floquet , Monique Smaihi

Journal of Physical Chemistry C, 2007, 111 (21), pp.7578-7585. ⟨10.1021/jp0690188⟩

Article dans une revue istex hal-00171989v1

Flavonol dye molecules in zeolite beta nanocrystals for biodiagnostic applications

Tristan Doussineau , Dorothée Berthomieu , Nicole Floquet , Monique Smaihi

Studies in Surface Science and Catalysis, 2007, 170, pp.1535-1539. ⟨10.1016/S0167-2991(07)81027-5⟩

Article dans une revue hal-00344537v1

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-00344550v1

Recent Advances in CuI/IIY: Experiments and Modeling

Dorothée Berthomieu , Gerard Delahay

Catalysis Reviews: Science and Engineering, 2006, 48, pp.269-313. ⟨10.1080/01614940600796349⟩

Article dans une revue hal-00177863v1

Probing CuI-Exchanged Zeolite with CO: DFT Modeling and Experiment

Nicolas Jardillier , Enrique Ayala Villagomez , Gerard Delahay , Bernard Coq , Dorothée Berthomieu

Journal of Physical Chemistry B, 2006, 110 (33), pp.16413-16421. ⟨10.1021/jp063190u⟩

Article dans une revue istex hal-00177867v1

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-00186590v1

Experimental and theoretical approaches to the study of TMI-zeolite (TM = Fe, Co, Cu)

Dorothée Berthomieu , Nicolas Jardillier , Gerard Delahay , Bernard Coq , Annick Goursot

Catalysis Today, 2005, 110, pp.294-302. ⟨10.1016/j.cattod.2005.09.035⟩

Article dans une revue istex hal-00178073v1

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

Journal of Catalysis, 2004, 225, pp.256. ⟨10.1016/j.jcat.2004.04.003⟩

Article dans une revue istex hal-00178294v1

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

Journal of Physical Chemistry B, 2004, 108, pp.11062-11068. ⟨10.1021/jp040291o⟩

Article dans une revue istex hal-00178278v1

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-00178383v1

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-00178920v1

Theoretical Modeling of a Copper Site in a Cu(II)-Y Zeolite

Dorothée Berthomieu , Salaïja Krishnamurty , Bernard Coq , Gerard Delahay , Annick Goursot

Journal of Physical Chemistry B, 2001, 105, pp.1149-1156. ⟨10.1021/jp002929b⟩

Article dans une revue istex hal-00178390v1

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-00181098v1

Rapport de conjoncture CNRS 2014 Section 14 « Chimie de coordination, catalyse, interface et procédés »

A. Etcheberry , F. Meunier , K. Baczko , Dorothée Berthomieu , Azzedine Bousseksou et al.

Rapport de conjoncture CNRS 2014, pp.287-297, 2014

Chapitre d'ouvrage hal-01227317v1

Characterization of structure and reactivity of transition metal ions in zeolites using static and molecular dynamics DFT calculations

Dorothée Berthomieu , Sailaja Krishnamurty

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

Chapitre d'ouvrage hal-00489628v1

Zeolite-Based Catalysts for the Abatment of NOx and N2O Emissions from Man-Made Activities

Gerard Delahay , Dorothée Berthomieu , Annick Goursot , Bernard Coq

M.A. Keane. Interfacial Applications in Environmental Engineering, Marcel Dekker Inc., pp.1-24, 2003, Surfactant Science Series

Chapitre d'ouvrage hal-00180423v1