• Unveiling the Peierls effect during electrochemical delithiation/lithiation process in magnesium (2,5-dilithium-oxy)-terephthalate using combined experimental and computational studies.
  Alia Jouhara, Eric Quarez, Nicolas Gautier, Florent Boucher, Etienne Janod, Nicolas Dupre, Joel Gaubicher and Philippe Poizot.
  Energy Storage Materials 2025, 81, 104456

• Reactivity of Ti3C2T x MXene with Atomic Hydrogen: Tuning of Surface Terminations by Halogen Removal and Reversible O to OH Conversion.
  Monika Schied, Hanna Pazniak, Florian Brette, Paolo Lacovig, Michael Paris, Florent Boucher, Silvano Lizzit, Vincent Mauchamp and Rosanna Larciprete.
  Chem. Mater. 2024
• XPS Binding Energy Shifts in 2D Ti3C2Tz MXene go largely Beyond Intuitive Explanations: Rationalization from DFT Simulations and Experiments.
  Florian Brette, Stephane Celerier, Christine Canaff, Lola Loupias, Michael Paris, Aurélien Habrioux, Florent Boucher and Vincent Mauchamp.
  Small Methods 2024, 2400848

• Assessing the Surface Chemistry of 2D Transition Metal Carbides (MXenes): A Combined Experimental/Theoretical 13C Solid State NMR Approach.
  Florian Brette, Dani Kourati, Michael Paris, Lola Loupias, Stephane Celerier, Thierry Cabioc'h, Michael Deschamps, Florent Boucher and Vincent Mauchamp.
  J. Am. Chem. Soc. 2023, 145, 4003-4014

• Enhanced reversible solid-state photoswitching of a cationic dithienylethene assembled with a polyoxometalate unit.
  P. Bolle, C. Menet, M. Puget, H. Serier-Brault, S. Katao, V. Guerchais, F. Boucher, T. Kawai, J. Boixel and R. Dessapt.
  J. Mater. Chem. C 2021, 9, 13072-13076

• Enhanced bactericidal activity of brucite through partial copper substitution.
  Batiste Clavier, Teo Baptiste, Florian Massuyeau, Alain Jouanneaux, Amandine Guiet, Fabien Boucher, Vincent Fernandez, Christine Rogues and Gwenael Corbel.
  J. Mat. Chem. B 2020, 8, 100-113

• Enhanced Stability and Band Gap Tuning of alpha-[HC(NH2)(2)]PbI3 Hybrid Perovskite by Large Cation Integration.
  Antonin Leblanc, Nicolas Mercier, Magali Allain, Jens Dittmer, Thierry Pauporte, Vincent Fernandez, Florent Boucher, Mikael Kepenekian and Claudine Katan.
  ACS Appl. Mater. Interfaces 2019, 11, 20743-20751

• Spectroscopic properties of a freestanding MnPS3 single layer.
  M K. Kinyanjui, J. Koester, F. Boucher, A. Wildes and U. Kaiser.
  Phys. Rev. B 2018, 98, 035417

• Understanding the spectroscopic signatures of Mn valence changes in the valence energy loss spectra of Li-Mn-Ni-O spinel oxides.
  M K. Kinyanjui, P. Axmann, M. Mancini, G. Gabrielli, P. Balasubramanian, F. Boucher, M. Wohlfahrt-Mehrens and U. Kaiser.
  Physical Review Materials 2017, 1, 074402
• Investigating the crystal structures of alkali and alkaline-earth metal salts of 2,5-(dianilino) terephthalic acid.
  Eric Quarez, Elise Deunf, Vincent Cadiou, Thibaut Gutel, Florent Boucher, Dominique Guyomard, Franck Dolhem and Philippe Poizot.
  CrystEngComm 2017, 19, 6787-6796
• Preparation-Dependent Composition and O/F Ordering in NbO2F and TaO2F.
  Jamal Dabachi, Monique Body, Cyrille Galven, Florent Boucher and Christophe Legein.
  Inorg. Chem. 2017, 56, 5219-5232
• Understanding Local Defects in Li-Ion Battery Electrodes through Combined DFT/NMR Studies: Application to LiVPO4F.
  T. Bamine, E. Boivin, F. Boucher, R J. Messinger, E. Salager, M. Deschamps, C. Masquelier, L. Croguennec, M. Menetrier and D. Carlier.
  J. Phys. Chem. C 2017, 121, 3219-3227
• An ab initio investigation of photoswitches adsorbed onto metal oxide surfaces: the case of donor-acceptor Stenhouse adduct photochromes on TiO2 anatase.
  Anouar Belhboub, Florent Boucher and Denis Jacquemin.
  J. Mater. Chem. C 2017, 5, 1624-1631
• A hybrid method using the widely-used WIEN2k and VASP codes to calculate the complete set of XAS/EELS edges in a hundred-atoms system.
  Gael Donval, Philippe Moreau, Julien Danet, Severine Jouanneau-Si Larbi, Pascale Bayle-Guillemaud and Florent Boucher.
  Phys. Chem. Chem. Phys. 2017, 19, 1320-1327

• Grafting Spiropyran Molecular Switches on TiO2: A First-Principles Study.
  Anouar Belhboub, Florent Boucher and Denis Jacquemin.
  J. Phys. Chem. C 2016, 120, 18281-18288
• Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12.
  Mario Burbano, Dany Carlier, Florent Boucher, Benjamin J. Morgan and Mathieu Salanne.
  Phys. Rev. Lett. 2016, 116, 135901
• Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs.
  Kathy J. Chen, Adele D. Laurent, Florent Boucher, Fabrice Odobel and Denis Jacquemin.
  J. Mater. Chem. A 2016, 4, 2217-2227

• Quantitative use of electron energy-loss spectroscopy Mo-M-2,M-3 edges for the study of molybdenum oxides.
  L. Lajaunie, F. Boucher, R. Dessapt and P. Moreau.
  Ultramicroscopy 2015, 149, 1-8
• Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes.
  Kathy J. Chen, Azzam Charaf-Eddin, Balaji Selvam, Florent Boucher, Adele D. Laurent and Denis Jacquemin.
  J. Phys. Chem. C 2015, 119, 3684-3696
• Spatially and momentum resolved energy electron loss spectra from an ultra-thin PrNiO3 layer.
  M K. Kinyanjui, G. Benner, G. Pavia, F. Boucher, H -U. Habermeier, B. Keimer and U. Kaiser.
  Appl. Phys. Lett. 2015, 106, 203102
• How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights.
  Kathy J. Chen, Florent Boucher and Denis Jacquemin.
  J. Phys. Chem. C 2015, 119, 16860-16869

• Abnormal operando structural behavior of sodium battery material, Influence of dynamic on phase diagram of Na FePO4.
  J. Gaubicher, F. Boucher, P. Moreau, M. Cuisinier, P. Soudan, E. Elkaim and D. Guyomard.
  Electrochem. Commun. 2014, 38, 104-106
• NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations.
  Aymeric Sadoc, Mamata Biswal, Monique Body, Christophe Legein, Florent Boucher, Dominique Massiot and Franck Fayon.
  Solid State Nucl. Magn. Reson. 2014, 59-60, 1-7
• Elucidation of the Na2/3FePO4 and Li2/3FePO4 Intermediate Superstructure Revealing a Pseudouniform Ordering in 2D.
  Florent Boucher, Joel Gaubicher, Marine Cuisinier, Dominique Guyomard and Philippe Moreau.
  J. Am. Chem. Soc. 2014, 136, 9144-9157

• Strong anisotropic influence of local-field effects on the dielectric response of alpha-MoO3.
  L. Lajaunie, F. Boucher, R. Dessapt and P. Moreau.
  Phys. Rev. B 2013, 88, 115141
• NbF5 and TaF5: Assignment of F-19 NMR resonances and chemical bond analysis from GIPAW calculations.
  Mamata Biswal, Monique Body, Christophe Legein, Aymeric Sadoc and Florent Boucher.
  J. Solid State Chem. 2013, 207, 208-217

• Revisiting lithium K and iron M-2,M-3 edge superimposition: The case of lithium battery material LiFePO4.
  P. Moreau and F. Boucher.
  Micron 2012, 43, 16-21
• Synthesis and Structure Resolution of RbLaF4.
  Anne-Laure Rollet, Mathieu Allix, Emmanuel Veron, Michael Deschamps, Valerie Montouillout, Matthew R. Suchomel, Emmanuelle Suard, Maud Barre, Manuel Ocana, Aymeric Sadoc, Florent Boucher, Catherine Bessada, Dominique Massiot and Franck Fayon.
  Inorg. Chem. 2012, 51, 2272-2282
• The first 3D malonate bridged copper [Cu(O2C-CH2-CO2H)(2) center dot 2H(2)O]: Structure, properties and electronic structure.
  A. Seguatni, M. Fakhfakh, L S. Smiri, P. Gressier, F. Boucher and N. Jouini.
  J. Solid State Chem. 2012, 187, 7-14
• NMR study of the LiMnPO4 center dot OH and MPO4 center dot H2O (M=Mn, V) homeotypic phases and DFT calculations.
  A. Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx, R. Gautier, E. Le Fur, L. Le Polles, L. Croguennec and M. Menetrier.
  Solid State Nucl. Magn. Reson. 2012, 42, 42-50
• Structural Investigation of alpha- and beta-Sodium Hexafluoroarsenate, NaAsF6, by Variable Temperature X-ray Powder Diffraction and Multinuclear Solid-State NMR, and DFT Calculations.
  Mamata Biswal, Monique Body, Christophe Legein, Gwenael Corbel, Aymeric Sadoc and Florent Boucher.
  J. Phys. Chem. C 2012, 116, 11682-11693
• The first 3D malonate bridged copper [Cu(O2C-CH2-CO2H)(2)center dot 2H(2)O]: Structure, properties and electronic structure (vol 187, pg 7, 2012).
  A. Seguatni, M. Fakhfakh, L S. Smiri, P. Gressier, F. Boucher and N. Jouini.
  J. Solid State Chem. 2012, 191, 287-287
• Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach.
  Yuesheng Zhang, Aurore Castets, Dany Carlier, Michel Menetrier and Florent Boucher.
  J. Phys. Chem. C 2012, 116, 17393-17402
• A DFT-Based Analysis of the NMR Fermi Contact Shifts in Tavorite-like LiMPO4 center dot OH and MPO4 center dot H2O (M = Fe, Mn, V).
  A. Castets, D. Carlier, Y. Zhang, F. Boucher and M. Menetrier.
  J. Phys. Chem. C 2012, 116, 18002-18014
• Contribution to the Understanding of Tribological Properties of Graphite Intercalation Compounds with Metal Chloride.
  K. Delbe, J -L. Mansot, Ph Thomas, Ph Baranek, F. Boucher, R. Vangelisti and D. Billaud.
  Tribol. Lett. 2012, 47, 367-379
• Origin of the 3.6 V to 3.9 V voltage increase in the LiFeSO4F cathodes for Li-ion batteries.
  Mouna Ben Yahia, Frederic Lemoigno, Gwenaelle Rousse, Florent Boucher, Jean-Marie Tarascon and Marie-Liesse Doublet.
  Energy Environ. Sci. 2012, 5, 9584-9594

• NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations.
  Aymeric Sadoc, Monique Body, Christophe Legein, Mamata Biswal, Franck Fayon, Xavier Rocquefelte and Florent Boucher.
  Phys. Chem. Chem. Phys. 2011, 13, 18539-18550
• Multinuclear NMR and DFT Calculations on the LiFePO4 center dot OH and FePO4 center dot H2O Homeotypic Phases.
  A. Castets, D. Carlier, Y. Zhang, F. Boucher, N. Marx, L. Croguennec and M. Menetrier.
  J. Phys. Chem. C 2011, 115, 16234-16241

• DFT-NMR Investigation and V-51 3QMAS Experiments for Probing Surface OH Ligands and the Hydrogen-Bond Network in a Polyoxovanadate Cluster: The Case of Cs-4[H2V10O28]center dot 4H(2)O.
  Lionel A. Truflandier, Florent Boucher, Christophe Payen, Redouane Hajja, Yannick Millot, Christian Bonhomme and Nathalie Steunou.
  J. Am. Chem. Soc. 2010, 132, 4653-4668
• Origin of valence and core excitations in LiFePO4 and FePO4.
  M K. Kinyanjui, P. Axmann, M. Wohlfahrt-Mehrens, P. Moreau, F. Boucher and U. Kaiser.
  J. Phys.-Condes. Matter 2010, 22, 275501
• Structure and Stability of Sodium Intercalated Phases in Olivine FePO4.
  P. Moreau, D. Guyomard, J. Gaubicher and F. Boucher.
  Chem. Mat. 2010, 22, 4126-4128

• alpha- to beta-(dmes)Bil(5) (dmes = Dimethyl(2-ethylammonium)sulfonium Dication): Umbrella Reversal of Sulfonium in the Solid State and Short I ... I Interchain Contacts-Crystal Structures, Optical Properties, and Theoretical Investigations of 1D Iodobismuthates.
  Nicolas Louvain, Nicolas Mercier and Florent Boucher.
  Inorg. Chem. 2009, 48, 879-888
• Fast determination of phases in LixFePO4 using low losses in electron energy-loss spectroscopy.
  P. Moreau, V. Mauchamp, F. Pailloux and F. Boucher.
  Appl. Phys. Lett. 2009, 94, 123111
• Synthesis and characterization of nanometric powders of UO2+x, (Th,U)O2+x and (La,U)O2+x.
  G. Rousseau, M. Fattahi, B. Grambow, L. Desgranges, F. Boucher, G. Ouvrard, N. Millot and J C. Niepce.
  J. Solid State Chem. 2009, 182, 2591-2597

• Local field effects at LiK edges in electron energy-loss spectra of Li, Li2O and LiF.
  V. Mauchamp, P. Moreau, G. Ouvrard and F. Boucher.
  Phys. Rev. B 2008, 77, 045117
• COLL 384-Tribological properties of graphite intercalation compound: Correlation to their electronic structure.
  K. Delbe, D. Himmel, J L. Mansot, P. Thomas, Y. Bercion, F. Boucher and D. Billaud.
  Abstr. Pap. Am. Chem. Soc. 2008, 235
• Electron energy-loss spectroscopy in the low-loss region as a characterization tool of electrode materials.
  V. Mauchamp, F. Boucher and P. Moreau.
  Ionics 2008, 14, 191-195

• Reduced band gap hybrid perovskites resulting from combined hydrogen and halogen bonding at the organic-inorganic interface.
  Sebastien Sourisseau, Nicolas Louvain, Wenhua Bi, Nicolas Mercier, David Rondeau, Florent Boucher, Jean-Yves Buzare and Christophe Legein.
  Chem. Mat. 2007, 19, 600-607
• Determination of lithium insertion sites in LixTiP4 (x=2-11) by electron energy-loss spectroscopy.
  Vincent Mauchamp, Philippe Moreau, Laure Monconduit, Marie-Liesse Doublet, Florent Boucher and Guy Ouvrard.
  J. Phys. Chem. C 2007, 111, 3996-4002
• Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method.
  Lionel Truflandier, Michael Paris and Florent Boucher.
  Phys. Rev. B 2007, 76, 035102

• Coprecipitation of thorium and lanthanum with UO2+x(s) as host phase.
  G. Rousseau, M. Fattahi, B. Grambow, F. Boucher and G. Ouvrard.
  Radiochim. Acta 2006, 94, 517-522
• Some experimental evidence that Zn4O(BO3)(2) is Zn6O(OH)(BO3)(3).
  T. Delahaye, F. Boucher, M. Paris, O. Joubert, M. Caldes and Y. Piffard.
  Angew. Chem.-Int. Edit. 2006, 45, 4060-4062
• Electron energy-loss spectra calculations and experiments as a tool for the identification of a lamellar C3N4 compound.
  P. Moreau, F. Boucher, G. Goglio, D. Foy, V. Mauchamp and G. Ouvrard.
  Phys. Rev. B 2006, 73, 195111
• Study of Li1+xV3O8 by band structure calculations and spectroscopies.
  Florent Boucher, Nelly Bourgeon, Karl Delbe, Philippe Moreau, Dominique Guyomard and Guy Ouvrard.
  J. Phys. Chem. Solids 2006, 67, 1238-1242
• Ab initio simulation of the electron energy-loss near-edge structures at the LiK edge in Li, Li2O, and LiMn2O4.
  V. Mauchamp, F. Boucher, G. Ouvrard and P. Moreau.
  Phys. Rev. B 2006, 74, 115106
• First-principles calculations within periodic boundary conditions of the NMR shielding tensor for a transition metal nucleus in a solid state system, The example of V-51 in AlVO4.
  L. Truflandier, M. Paris, C. Payen and F. Boucher.
  J. Phys. Chem. B 2006, 110, 21403-21407