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| Belhboub, A., Boucher, F. & Jacquemin, D. (2016) Grafting Spiropyran Molecular Switches on TiO2: A First-Principles Study. J. Phys. Chem. C, 120 18281–18288. |
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| Ben Yahia, M., Lemoigno, F., Rousse, G., Boucher, F., Tarascon, J.-M. & Doublet, M.-L. (2012) Origin of the 3.6 V to 3.9 V voltage increase in the LiFeSO4F cathodes for Li-ion batteries. Energy Environ. Sci. 5 9584–9594. |
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| Added by: Laurent Cournède 2016-03-10 21:28:38 |
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| Biswal, M., Body, M., Legein, C., Corbel, G., Sadoc, A. & Boucher, F. (2012) Structural Investigation of alpha- and beta-Sodium Hexafluoroarsenate, NaAsF6, by Variable Temperature X-ray Powder Diffraction and Multinuclear Solid-State NMR, and DFT Calculations. J. Phys. Chem. C, 116 11682–11693. |
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| Added by: Laurent Cournède 2016-03-10 21:28:39 |
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| Biswal, M., Body, M., Legein, C., Sadoc, A. & Boucher, F. (2013) NbF5 and TaF5: Assignment of F-19 NMR resonances and chemical bond analysis from GIPAW calculations. J. Solid State Chem. 207 208–217. |
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| Added by: Laurent Cournède 2016-03-10 21:23:29 |
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| Boucher, F., Bourgeon, N., Delbe, K., Moreau, P., Guyomard, D. & Ouvrard, G. (2006) Study of Li1+xV3O8 by band structure calculations and spectroscopies. J. Phys. Chem. Solids, 67 1238–1242. |
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| Boucher, F., Gaubicher, J., Cuisinier, M., Guyomard, D. & Moreau, P. (2014) Elucidation of the Na2/3FePO4 and Li2/3FePO4 Intermediate Superstructure Revealing a Pseudouniform Ordering in 2D. J. Am. Chem. Soc. 136 9144–9157. |
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| Added by: Laurent Cournède 2016-03-10 21:01:55 |
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| Brette, F., Kourati, D., Paris, M., Loupias, L., Celerier, S., Cabioc'h, T., Deschamps, M., Boucher, F. & Mauchamp, V. (2023) Assessing the Surface Chemistry of 2D Transition Metal Carbides (MXenes): A Combined Experimental/Theoretical 13C Solid State NMR Approach. Journal of the American Chemical Society, 145 4003–4014. |
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| Last edited by: Richard Baschera 2023-03-31 14:45:40 |
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| Burbano, M., Carlier, D., Boucher, F., Morgan, B. J. & Salanne, M. (2016) Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12. Phys. Rev. Lett. 116 135901. |
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| Added by: Richard Baschera 2016-04-26 07:37:34 |
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| Chen, K. J., Charaf-Eddin, A., Selvam, B., Boucher, F., Laurent, A. D. & Jacquemin, D. (2015) Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes. J. Phys. Chem. C, 119 3684–3696. |
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| Added by: Laurent Cournède 2016-03-10 18:36:42 |
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| Chen, K. J., Laurent, A. D., Boucher, F., Odobel, F. & Jacquemin, D. (2016) Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs. J. Mater. Chem. A, 4 2217–2227. |
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| Added by: Laurent Cournède 2016-03-10 18:36:43 |
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| Chen, K. J., Boucher, F. & Jacquemin, D. (2015) How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights. J. Phys. Chem. C, 119 16860–16869. |
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| Added by: Laurent Cournède 2016-03-10 18:36:41 |
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| Dabachi, J., Body, M., Galven, C., Boucher, F. & Legein, C. (2017) Preparation-Dependent Composition and O/F Ordering in NbO2F and TaO2F. Inorganic Chemistry, 56 5219–5232. |
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| Donval, G., Moreau, P., Danet, J., Larbi, S. J.-S., Bayle-Guillemaud, P. & Boucher, F. (2017) 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. Phys. Chem. Chem. Phys. 19 1320–1327. |
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| Leblanc, A., Mercier, N., Allain, M., Dittmer, J., Pauporte, T., Fernandez, V., Boucher, F., Kepenekian, M. & Katan, C. (2019) Enhanced Stability and Band Gap Tuning of alpha-[HC(NH2)(2)]PbI3 Hybrid Perovskite by Large Cation Integration. Acs Applied Materials & Interfaces, 11 20743–20751. |
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| Louvain, N., Mercier, N. & Boucher, F. (2009) 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. Inorg. Chem. 48 879–888. |
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| Added by: Laurent Cournède 2016-03-10 21:41:24 |
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| Mauchamp, V., Moreau, P., Monconduit, L., Doublet, M.-L., Boucher, F. & Ouvrard, G. (2007) Determination of lithium insertion sites in LixTiP4 (x=2-11) by electron energy-loss spectroscopy. J. Phys. Chem. C, 111 3996–4002. |
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| Quarez, E., Deunf, E., Cadiou, V., Gutel, T., Boucher, F., Guyomard, D., Dolhem, F. & Poizot, P. (2017) Investigating the crystal structures of alkali and alkaline-earth metal salts of 2,5-(dianilino) terephthalic acid. Crystengcomm, 19 6787–6796. |
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| Last edited by: Richard Baschera 2018-02-07 15:47:31 |
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| Rollet, A.-L., Allix, M., Veron, E., Deschamps, M., Montouillout, V., Suchomel, M. R., Suard, E., Barre, M., Ocana, M., Sadoc, A., Boucher, F., Bessada, C., Massiot, D. & Fayon, F. (2012) Synthesis and Structure Resolution of RbLaF4. Inorg. Chem. 51 2272–2282. |
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| Added by: Laurent Cournède 2016-03-10 21:28:40 |
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| Sadoc, A., Body, M., Legein, C., Biswal, M., Fayon, F., Rocquefelte, X. & Boucher, F. (2011) NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations. Phys. Chem. Chem. Phys. 13 18539–18550. |
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| Added by: Laurent Cournède 2016-03-10 21:32:21 |
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| Sadoc, A., Biswal, M., Body, M., Legein, C., Boucher, F., Massiot, D. & Fayon, F. (2014) NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations. Solid State Nucl. Magn. Reson. 59-60 1–7. |
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| Added by: Florent Boucher 2016-04-29 09:26:44 |
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| Sourisseau, S., Louvain, N., Bi, W., Mercier, N., Rondeau, D., Boucher, F., Buzare, J.-Y. & Legein, C. (2007) Reduced band gap hybrid perovskites resulting from combined hydrogen and halogen bonding at the organic-inorganic interface. Chem. Mat. 19 600–607. |
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| Added by: Laurent Cournède 2016-03-10 22:02:31 |
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| Truflandier, L. A., Boucher, F., Payen, C., Hajja, R., Millot, Y., Bonhomme, C. & Steunou, N. (2010) 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. J. Am. Chem. Soc. 132 4653–4668. |
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| Added by: Laurent Cournède 2016-03-10 21:37:32 |
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| Truflandier, L., Paris, M. & Boucher, F. (2007) Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method. Phys. Rev. B, 76 035102. |
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| Added by: Laurent Cournède 2016-03-10 22:02:30 |
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| Zhang, Y., Castets, A., Carlier, D., Menetrier, M. & Boucher, F. (2012) Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach. J. Phys. Chem. C, 116 17393–17402. |
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| Added by: Laurent Cournède 2016-03-10 21:28:38 |
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