Equipe CTI

Les CV des chercheurs sont disponibles ici.

• FONTAINE Bruno
• FURET Eric
• GAUTIER Régis
• HALET Jean-François

• LE GOINVEC Azilis, stagiaire M1
• PAWELKO Jakub, doctorant
• PELLETIER Vincent, ATER
• YAN Lijuan, chercheur invitée
• YAO Aimin, doctorante
• ZHOU Jun, doctorant

Helical self-assemblies of molecule-like coinage metal nanoclusters and their emerging applications
S. K. Barik, M. S. K. Rao, B. R. Jali, J.-F. Halet, H.  S. Jena
Coord. Chem. Rev.  (2025) 525, 216341

Possible Superconductivity for Layered Metal Boride Carbide Compounds MB₂C₂ (M = Alkali, Alkaline-Earth, or Rare-Earth Metals)
W. Hayami, X. Rocquefelte, J.-F. Halet
Inorg. Chem.  (2024) accepté

Enhancement of Thermoelectric Performance through Transport Properties Decorrelation in the Quaternary Pseudo-Hollandite Chalcogenide Rb_0.2Ba_0.4Cr₅Se₈
H. Bouteiller, B. Fontaine, O. Perez, S. Hébert, C. Bourges̀, Y. Matsushita, T. Mori, F. Gascoin, J.-F. Halet, D. Berthebaud
Inorg. Chem. (2024), 63, 36, 16655–16666

Bimetallic Perthiocarbonate Complexes of Cobalt: Synthesis, Structure and Bonding
A. N. Pradhan, S. Mishra, U. Kaur, B. K. Rout, J.-F. Halet, S. Ghosh
Molecules (2024) 29, 2688

Protic Processes in an Extended Pyrazinacene: The Case of Dihydrotetradecaazaheptacene
A. Cador, S. Kahlal, G. J. Richards, J.-F. Halet, J. P. Hill
Molecules (2024) 29, 2407

Three-Fold Coordination of Copper in Sulfides: A Blockade for Hole Carrier Delocalization but a Driving Force for Ultralow Thermal Conductivity
K. Maji, B. Raveau, P. Lemoine, P. Boullay, P. Acharyya, X. Shen, A. Renaud,V. Pelletier, R. Gautier, V. Carnevali, M. Fornari, B. Zhang, X. Zhou, B. Lenoir, C. Candolfi, E. Guilmeau
J. Am. Chem. Soc. (2024) 146, 14, 9741–9754

Metal Rich Metallaboranes: Synthesis, Structure and Bonding of pileo-[(Cp*Ru)₂M(CO)₃(μ-H)(μ-E)(μ₃-BH)B₂H₅] (M = Mo, W, E = CO, and M = Mn, E = H) Clusters
A. N. Pradhan, S. Jaiswal, M. Cordier, J.-F. Halet, S. Ghosh
Inorganics (2024) 12, 7

Advancing Very High Temperature Thermoelectric Performance of Yb₄Sb₃ through Dual-Substitutions: A Combined Experimental and Theoretical Study
H. Bouteiller,V. Pelletier, S. Le Tonquesse, B. Fontaine, T. Mori, J.-F. Halet, R.Gautier, D. Berthebaud, F. Gascoin
Mater. Adv. (2024) 5, 1217-1225

Cs₂Ln₃CuS₈ (Ln = La-Nd, Sm-Tb): Synthesis, Crystal Structure, and Magnetic and Optical Properties.
T. A. Pomelova, C. Delacotte, N. V. Kuratieva, P. Lemoine, S. Cordier, S.J. Park, T. Guizouarn, V. Pelletier, R. Gautier, N. G. Naumov
Inorg. Chem. (2023) 62 (17), 6586-6597

Ionic Conductivity and Structure of Glasses Synthesized by Mechanical-Milling Methods in the x[Na₂S]–(100 – x) [0.5GeS₂–0.5Ga₂S₃] System
J. Zhang, V. Nazabal, D. Le Coq, L. Calvez, X.-H. Zhang, O. Hernandez, G. Duplaix-Rata, C. Poidevin, X. Rocquefelte, E. Furet, L. Verger
Inorg. Chem. (2023) 62 (46) 19033–19042

Boron-induced phase transformation of ternary cerium boron silicides
V. Babizhetskyy, R. K. Kremer, R. Jardin, R. Gautier, B. Fontaine, J.-F. Halet
Solid State Sci. (2023) 146, 107378

Determining Local Magnetic Susceptibility Tensors in Paramagnetic Lanthanide Crystalline Powders from Solid-State NMR Chemical Shift Anisotropies
R. Ince, A. Doudouh, N. Claiser, E. Furet, T. Guizouarn, L. Le Pollès, G. Kervern
J. Phys. Chem. A (2023) 127 (6) 1547-1554

Synthesis, Crystal and Electronic Structure, and Thermal Conductivity Investigation of the Hollandite-like Csx Cr₅Te₈ Phases (0.73<x<1)
H. Bouteiller, B. Fontaine, T. Mori, F. Gascoin, J.-F. Halet, D. Berthebaud
Inorg. Chem. (2023) 62 (41) 16905-16912

Mechanochemical Synthesis and Study of the Local Structure of NaGaS₂ Glass and Glass–Ceramics
L. Verger, J. Trébosc, B. Baptiste, E. Furet, K. Dénoue, J. Zhang, F. Cheviré, D. Le Coq, L. Calvez, O. Lafon, O. Hernandez
Inorg. Chem. (2022) 61 (46) 18476–18485

Chiral oxazolidines acting as transient hydroxyalkyl-functionalized N-heterocyclic carbenes: an efficient route to air stable copper and gold complexes for asymmetric catalysis
D. Pichon-Barré, Z. Zhang, A. Cador, T. Vives, T. Roisnel, O. Baslé, L. Jarrige, L. Cavallo, L. Falivene, M. Mauduit
Chem. Sci. (2022) 13, 8773

Improvement of Thermoelectric Properties via Texturation Using a Magnetic Slip Casting Process–The Illustrative Case of CrSi₂
S. Le Tonquesse, W. Zhang, B. Srinivasan, B. Fontaine, T. Hiroto, T. Mori, J.-F. Halet, D. Berthebaud, T. S. Suzuki
Chem. Mater. (2022), 34, 3, 1143

Flux synthesis, crystal structure and electronic properties of the layered rare earth metal boride silicide Er₃Si_5–xB. An example of a boron/silicon-ordered structure derived from the AlB₂ structure type.
V. Babizhetskyy, R. Jardin, R. Gautier, B. Fontaine, J.-F. Halet
Z. Naturforsch. B (2021) 12, 869-879

2-and 2,7-Substituted para-N-Methylpyridinium Pyrenes: Syntheses, Molecular and Electronic Structures, Photophysical, Electrochemical, and Spectroelectrochemical Properties and Binding to Double-Stranded (ds) DNA
G. K. Kole, J. Merz, A. Amar, B. Fontaine, A. Boucekkine, J. Nitsch, S. Lorenzen, A. Friedrich, I. Krummenacher, M. Koscak, H. Braunschweig, I. Piantanida, J.-F. Halet, K. Müller-Buschbaum, T. B. Marder
Chem. Eur. J. (2021) 27, 2837

Crystal, electronic and magnetic structures of a novel series of intergrowth carbometalates R₄Co₂C₃ (R = Y, Gd, Tb).
V. Levytskyi, O. Isnard, R. K. Kremer, V. Babizhetskyy, B. Fontaine, X. Rocquefelte, J.-F. Halet, R. Gumeniuk
Dalton Trans. (2021) 50, 12, 4202

DFT Simulations as Valuable Tool to Support NMR Characterization of Halide Perovskites: the Case of Pure and Mixed Halide Perovskites
C. Quarti, E. Furet, C. Katan
Helv. Chim. Acta (2021) 104, e2000231

Structure of Ga-Sb-Se glasses by combination of Se-77 NMR and neutron diffraction experiments with molecular dynamics
E. Furet, A. Lecomte, D. Le Coq, F. Zeng, L. Cormier, C. Roiland, L. Calvez
J.Non-Cryst. Solids (2021) 557, 120574.

Study of the Ge₂₀Te_80-xSe_x glassy structures by combining solid state NMR, vibrational spectroscopies and DFT modelling
C. Gonçalves, R. Mereau, V. Nazabal, C. Boussard-Pledel, C. Roiland, E. Furet, M. Deschamps, B. Bureau, M. Dussauze
J. Solid State Chem. (2021) 122162

Tailoring the thermoelectric and structural properties of Cu–Sn based thiospinel compounds [CuM_1+xSn_1−xS₄ (M = Ti, V, Cr, Co)]
C. Bourgès, B. Srinivasan, B. Fontaine, P. Sauerschnig, A. Minard, J.-F. Halet, Y. Miyazaki, D. Berthebaud, T. Mori
J. Mater. Chem. C (2020) 8, 16368

Coexistence of a charge density wave and superconductivity in the cluster compound K₂Mo₁₅Se₁₉.
C. Candolfi, M. Míšek, P. Gougeon, R. Al Rahal Al Orabi, P. Gall, R. Gautier, S. Migot, J. Ghanbaja, J. Kaštil, P. Levinský, J. Hejtmánek, A. Dauscher, B. Malaman, B. Lenoir
Phys. Rev. B (2020) 101, 134521

Is the Alumino-boron Carbide Al₃BC a Promising Thermoelectric Material? A Computational Exploration.
A. Huguenot, A. Riot, B. Boucher, B. Fontaine, S. Cordier, R. Al Rahal Al Orabi, H. Hillebrecht, T. Mori, J.-F. Halet, R. Gautier
Solid State Sci. (2020) 104, 106205

Rare-earth metal borosilicates R₉Si_15-xB₃ (R = Tb, Yb): New ordered structures derived from the AlB₂ structure type.
V. Babizhetskyy,V. Levytskyy, R. Jardin, J. Bauer, R. Guérin, R. Gautier, B. Fontaine, J.-F. Halet
Z. Anorg. Allg. Chem. (2020) 646, 1168-1175

Unravelling the Beneficial Influence of Ag insertion on the Thermoelectric Properties of the Cluster Compound K₂Mo₁₅Se₁₉.
G. Daigre, P. Gougeon, P. Gall, O. Merdrignac-Conanec, R. Al Rahal Al Orabi, R. Gautier, A. Dauscher, C. Candolfi, B. Lenoir
ACS App. Ener. Mater.(2020) 3, 2846-2855

Synthesis, Crystal and Electronic Structures, and Electrical Properties of the Fifth Member of the Rb₂(Mo₉S₁₁)(Mo_6nS_6n+2) Series: Rb₁₀Mo₃₉S₄₃, an Atypical Reduced Molybdenum Sulfide Containing Mo₉ and Mo₃₀ Clusters.
P. Gougeon, P. Gall, A. Huguenot, R. Al Rahal Al Orabi, R. Gautier
Inorg. Chem. (2019) 58, 15236-15245

XBi₄S₇ (X = Mn, Fe): new cost-efficient layered n-type thermoelectric sulfides with ultralow thermal conductivity
J-B. Labégorre, A. Virfeu, A. Bourhim, H. Willeman, T. Barbier, F. Appert, J. Juraszek, B. Malaman, A. Huguenot, R. Gautier, V. Nassif, P. Lemoine, C. Prestipino, E. Elkaim, L. Pautrot-d’Alençon, T. Le Mercier, A. Maignan, R. Al Rahal Al Orabi, E. Guilmeau
Adv. Func. Mater. (2019) 29, 1904112

Red-NIR luminescence of Mo₆ monolayered assembly directly anchored on Au(001)
M. Kepenekian, Y. Molard, K. Costuas, P. Lemoine, R. Gautier, S. Ababou-Girard, B. Fabre, P. Turban, S. Cordier
Mater. Horiz. (2019) 6, 1828-1833

Enhanced Thermoelectric Performance through Crystal Field Engineering in Transition Metal Doped GeTe
J. Shuai, X. Tan, Q. Guo, J. Xu, A. Gellé, R. Gautier, J.-F. Halet, F. Failamani, J. Jiang, T. Mori
Mater. Today Phys. (2019) 9, 100094

Electronic Band Structure and Transport Properties of the Cluster Compound Ag₃Tl₂Mo₁₅Se₁₉
P. Gougeon, P. Gall, R. Al Rahal Al Orabi, B. Boucher, B. Fontaine, R. Gautier, A. Dauscher, C. Candolfi, B. Lenoir
Inorg. Chem. (2019) 58, 5533-5542

Realizing a Stable High Thermoelectric zT ~ 2 over a Broad Temperature Range in Ge_1-x-yGa_xSb_yTe via Band Engineering and Hybrid Flash-SPS Processing
B. Srinivasan, A. Gellé, F. Gucci, C. Boussard-Pledel, B. Fontaine, R. Gautier, J.-F. Halet, M. J. Reece, B. Bureau
Inorg. Chem. Front. (2019) 6, 63-73

Computing ⁹³Nb NMR Parameters of Solid-State Niobates. The Geometry Matters.
I. Saouli, S. Landron, B. Peric, A. Boutarfaia, C. Kouvatas, L. Le Pollès, J. Cuny, R. Gautier
J. Struct. Chem. (2019) 60, 430-436

Synthesis, Crystal Structure, and Liquid Exfoliation of Layered Lanthanide Sulfides KLn₂CuS₆ (Ln = La, Ce, Pr, Nd, Sm)
T. A. Pomelova, T. Y. Podlipskaya, N. V. Kuratieva, A. G. Cherkov, N. A. Nebogatikova, M. R. Ryzhikov, A. Huguenot, R.  Gautier, N. G. Naumov
Inorg. Chem. (2018) 57, 13594

First-principles study of the atomic structure of glassy Ga₁₀Ge₁₅Te₇₅
Z. Chaker, G. Ori, M. Boero, C. Massobrio, E. Furet, A. Bouzid
J. Non Cryst. Solids (2018) 498, 338

Effect of the Processing Route on the Thermoelectric Performance of Nanostructured CuPb₁₈SbTe₂₀
B. Srinivasan, B. Fontaine, F. Gucci, V. Dorcet, T. Graves Saunders, M. Yu, F. Cheviré, C. Boussard-Pledel, J.-F. Halet, R. Gautier, M. J. Reece, B. Bureau
Inorg. Chem. (2018) 57, 12976-12986

Structural, Electronic, and Physical Properties of Solid-State Rare-Earth Boride Carbides
V. Babizhetskyy, J. Bauer, R. Gautier, K. Hiebl, A. Simon, J.-F. Halet
Handbook on the Physics and Chemistry of Rare Earths (2018) 53, 145-269

Low Dimensional Solids based on Mo₆ Cluster Cyanides and Mn²⁺, Mn³⁺ or Cd²⁺ Metal Ions: Crystal Chemistry, Magnetic and Optical Properties.
G. Daigre, P. Lemoine, T.-D. Pham, V. Demange, R. Gautier, N. Naumov, A.  Ledneva, M. Amela-Cortes, N. Dumait, N. Audebrand, S. Cordier
CrystEngComm (2018) 20, 3396

Experimental and Theoretical Insights into the Structure of Tellurium Chloride Glasses
L. Bouëssel Du Bourg, E. Furet, A. Lecomte, L. Le Pollès, S. Kohara, C. J. Benmore, E. Bychkov, D. Le Coq
Inorg. Chem. (2018) 57, 2517

Influence of S and Te substitutions on the thermoelectric properties of the cluster compound Ag_3.8Mo₉Se₁₁
P. Masschelein, C. Candolfi, A. Dauscher, C. Gendarme, R. Al Rahal Al Orabi, P. Gougeon, M. Potel, P. Gall, R. Gautier, B. Lenoir
J. Alloys Compd. (2018) 739, 360

Impact of Coinage Metal Insertion on the Thermoelectric Properties of GeTe Solid-State Solutions
B. Srinivasan, R. Gautier, F. Gucci, B. Fontaine, J.-F. Halet, F. Cheviré, C. Boussard-Pledel, M. J. Reece, B. Bureau
J. Phys. Chem. C (2018) 122, 227

Towards the Prediction of the Transport Properties of Cluster-Based Molybdenum Chalcogenides?
R. Al Rahal Al Orabi B. Boucher, B. Fontaine, P. Gall, C. Candolfi, B. Lenoir, P. Gougeon, J.-F. Halet, R. Gautier
J. Mater. Chem. C (2017) 5, 12097

About Enhancement of the Thermoelectric Properties of FeGa₃-Type Structures with Group-6 Transition Metals: A Computational Exploration
B. Boucher, R. Al Rahal Al Orabi, B. Fontaine, Y. Grin, R. Gautier, J.-F. Halet
Inorg. Chem. (2017) 56, 4229

Sb Doping of Metallic CuCr₂S₄ as a Route to Highly Improved Thermoelectric Properties
A. Ullah Khan, R. Al Rahal Al Orabi, A. Pakdel, J.-B. Vaney, B. Fontaine, R. Gautier, J.-F. Halet, S. Mitani, T. Mori
Chem. Mater. (2017) 29, 2988

Ultra-low Lattice Thermal Conductivity and Enhanced Thermoelectric Performance in SnTe:Ga Materials
R. Al Rahal Al Orabi, J. Hwang, C.-C. Lin, R. Gautier, B. Fontaine, W. Kim, J.-S. Rhyee, D. Wee, M. Fornari
Chem. Mater. (2017) 29, 612

First-Principles Computation of NMR Parameters in Solid-State Chemistry
J. Cuny, R. Gautier, J.-F. Halet
Handbook of Solid-State Chemistry, eds. R. Dronskowski, S. Kikkawa & A. Stein, Wiley-VCH (2017), 16, 607-646

Structural and Electronic Structures of Alkaline-Earth Transition Metal Oxynitride Perovskites
E. Orisakwe, R. Marchal, B. Fontaine, R. Gautier, J.-F. Halet
J. Ceram. Soc. Jpn. (2016) 124, 1056

Multinuclear NMR as a tool for studying local order and dynamics in CH₃NH₃PbX₃ (X = Cl, Br, I) hybrid perovskites
C. Roiland, G. Trippé-Allard, K. Jemli, B. Alonso, J.-C. Ameline, R. Gautier, T. Bataille, L. Le Pollès, E. Deleporte, J. Even, C. Katan
Phys. Chem. Chem. Phys. (2016) 18, 27133

Cu Insertion Into the Mo₁₂ Cluster Compound Cs₂Mo₁₂Se₁₄: Synthesis, Crystal and Electronic Structures, and Physical Properties
R. Al Rahal Al Orabi, B. Fontaine, R. Gautier, P. Gougeon, P. Gall, Y. Bouyrie, A. Dauscher, C. Candolfi, B. Lenoir
Inorg. Chem. (2016) 55, 6616

The Coloring Problem in the Solid-State Metal Boride Carbide ScB2C2. A Theoretical Analysis
S. Lassoued, B. Boucher, A. Boutarfaia, R. Gautier, J.-F. Halet
Z. Naturforsch., B: J. Chem. Sci. (2016) 71, 593

Atom-Precise Organometallic Zinc Clusters
H. Banh, K. Dilchert, C. Schulz, C. Gemel, R. W. Seidel, R. Gautier, S. Kahlal, J.-Y. Saillard, R. A. Fischer
Angew. Chem. Int. Ed. (2016) 55, 3285

Synthesis, crystal structure and high-temperature transport properties of the new cluster compound Rb₂Mo₁₅Se₁₉.
G. Daigre, P. Gougeon, P. Gall, R Gautier, O. Guillou, J.-B. Vaney, C. Candolfi, A. Dauscher, B. Lenoir
J. Solid State Chem. (2016) 237, 1.

Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy GeTe₄
A. Bouzid, C. Massobrio, M. Boero, G. Ori, K. Sykina, E. Furet
Phys. Rev. B (2015) 92, 134208

Impact of Te on the structure and ⁷⁷Se NMR spectra of Se-rich Ge–Te–Se glasses: a combined experimental and computational investigation
L. Bouëssel du Bourg, C. Roiland, L. Le Pollès, M. Deschamps, C. Boussard-Plédel, B. Bureau, C. J. Pickard, E. Furet
Phys. Chem. Chem. Phys. (2015) 17, 29020-29026

Combined theoretical and time-resolved photoluminescence investigations of [Mo₆Brⁱ₈Br^a₆]²⁻ metal cluster units: evidence of dual emission
K. Costuas,A. Garreau, A. Bulou, B. Fontaine, J. Cuny, R. Gautier, M. Mortier, Y. Molard, J.-L. Duvail, E. Faulques, S. Cordier
Phys. Chem. Chem. Phys. (2015) 17, 28574-28585

Structure of Arsenic Selenide Glasses Studied by NMR: Selenium Chain Length Distributions and the Flory Model
M. Deschamps, C. Genevois, S. Cui, C. Roiland, L. LePollès, E. Furet, D. Massiot, B. Bureau
J. Phys. Chem. C, (2015), 119, 11852

Evaluation of ⁹⁵Mo Nuclear Shielding and Chemical Shift of [Mo₆X₁₄]^2– Clusters in the Liquid Phase
T. T. Nguyen, J. Jung, X. Trivelli, J. Trébosc, S. Cordier, Y. Molard, L. Le Pollès, C. J. Pickard, J. Cuny, R. Gautier
Inorg. Chem. (2015) 54, 7673

Prediction of high thermoelectric potential in AMN₂ layered nitrides: electronic structure, phonons, and anharmonic effects
R. Al Rahal Al Orabi, E. Orisakwe, D. Wee, B. Fontaine, R. Gautier, J.-F. Halet, M. Fornari
J. Mater. Chem. A (2015), 3, 9945

Supramolecular Frameworks Built up from Red-Phosphor­escent trans-Re6 Cluster Building Blocks: One Pot Synthesis, Crystal Structures, and DFT Investigations
R. El Osta, A. Demont, N. Audebrand, Y. Molard, T.-T. Nguyen, R. Gautier, K. A. Brylev, Y. V. Mironov, N. G. Naumov, N. Kitamura, S. Cordier
Z. All. Anorg. Chem. (2015) 641, 1156

Analysis and Prediction of Stacking Sequences in Intercalated Lamellar Vanadium Phosphates
Ro. Gautier, Y. Fourré, E. Furet, R. Gautier, E. Le Fur
Eur. J. Inorg. Chem. (2015) 11, 1941

On The Origin of The Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MO_xF_6-x]^2- (x = 1, 2) Building Units
Ro. Gautier, R. Gautier, K. Chang, K. R. Poeppelmeier
Inorg. Chem. (2015) 54, 1712-1719

On the Electronic Structure of Organometallic Palladium Clusters of Medium and Large Size: A Theoretical Study
R. Marchal, G. Manca, E. Furet, S. Kahlal, J.-Y. Saillard, J.-F. Halet
J. Clust. Sci. (2015) 26, 41

Au chemical bonding induced by UV irradiation of dinuclear gold(I) complexes: a computational study with experimental evidence
C. Latouche, Y.-R. Lin, Y. Tobon, E. Furet, J.-Y. Saillard, C.-W. Liu, A. Boucekkine
Dalton Trans. (2014) 25840-5

A Pentanuclear Lead(II) Complex Based on a Strapped Porphyrin with Three Different Coordination Modes
S. Le Gac, E. Furet, T. Roisnel, I. Hijazi, J.-F. Halet, B. Boitrel
Inorg. Chem. (2014) 53, 10660-10666

Experimental and Theoretical Studies of Quadrupolar Oligothiophene-Cored Chromophores Containing Dimesitylboryl Moieties as π-Accepting End-Groups: Syntheses, Structures, Fluorescence, and One- and Two-Photon Absorption
L. Ji, R. Edkins, L. Sewell, A. Beeby, A. S. Batsanov, K. Fucke, M. Drafz, J. A. K. Howard, O. Moutounet, F. Ibersiene, A. Boucekkine, E. Furet, Zhiqiang Liu, J.-F. Halet, C. Katan, T. B. Marder
Chem. Eur. J. (2014) 20 ,13618-13635

A combined ⁷⁷Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses
K. Sykina, B. Bruno, L. Le Pollès, C. Roiland, M. Deschamps, C. J. Pickard, E. Furet
Phys. Chem. Chem. Phys. (2014) 16, 17975-17982

Solid-State NMR/NQR and First-Principles Study of Two Niobium Halide Cluster Compounds
B. Perić, R. Gautier, C. J. Pickard, M. Bosiočić, M. S. Grbić, M. Požek
Solid State Nucl. Magn. Reson. (2014) 59-60, 20-30

Thermotropic Luminescent Clustomesogen Showing a Nematic Phase: a Combination of Experiments and Molecular Simulation Tools
M. A. Cortes, F. Dorson, M. Prévôt, A. Ghoufi, B. Fontaine, R. Gautier, F. Goujon, V. Cîrcu, C. Mériadec, F. Artzner, H. Folliot, S. Cordier, Y. Molard
Chem. Eur. J. (2014) 20, 8561 – 8565

Theoretical Study on the Structural, Electronic and Physical Properties of Layered Alkaline-Earth-Group-4 Transition-Metal Nitrides AEMN₂
E. Orisakwe, B. Fontaine, D. H. Gregory, R. Gautier, J.-F. Halet
RSC Adv. (2014) 4, 31981–31987

Comprehensive Study of the Low-Temperature Transport and Thermodynamic Properties of the Cluster Compounds Ag_xMo₉Se₁₁ (3.41 ≤ x ≤ 3.78)
T. Zhou, M. Colin, C. Candolfi, C. Boulanger, A. Dauscher, E. Santava, J. Hejtmanek, P. Baranek, R. Al Rahal Al Orabi, M. Potel, B. Fontaine, P. Gougeon, R. Gautier, B. Lenoir
Chem. Mater. (2014) 26, 4765−4775

X-ray Characterization, Electronic Band Structure, and Thermoelectric Properties of the Cluster Compound Ag₂Tl₂Mo₉Se₁₁
R. Al Rahal Al Orabi, P. Gougeon, P. Gall, B. Fontaine, R. Gautier, M. Colin, C. Candolfi, A. Dauscher, J. Hejtmanek, B. Malaman, B. Lenoir
Inorg. Chem. (2014) 53, 11699–11709

DFT-assisted Structure Determination of α₁– and α₂-VOPO₄: New Insights into the Understanding of the Catalytic Performances of Vanadium Phosphates
R. Gautier, R. Gautier, O. Hernandez, N. Audebrand, T. Bataille, C. Roiland, E. Elkaïm, L. Le Pollès, E. Furet, E. Le Fur
Dalton Trans. (2013) 22, 8124-8131

Shape Modulation of Octanuclear Cu(I) or Ag(I) Dichalcogeno Template Clusters with Respect to the Nature of their Encapsulated Anions: A Combined Theoretical and Experimental Investigation
C. Latouche, S. Kahlal, E. Furet, P-K. Liao, Y.-R. Lin, C.-S. Fang, J. Cuny, C.-W. Liu, J.-Y. Saillard
Inorg. Chem. (2013) 52, 7752-7765

Acid-base controlled stereoselective metallation of consequences overhanging carboxylic acid porphyrins: Consequences for the formation of heterobimetallic complexes
S. Le Gac, B. Najjari, V. Dorcet, T. Roisnel, L. Fusaro, M. Luhmer, E. Furet, J.-F. Halet, B. Boitrel
Chem. Eur. J. (2013) 19, 11021-11038

Anion Encapsulation and Geometric Changes in Hepta- and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation
C. Latouche, S. Kahlal, Y.-R. Lin, J.-H. Liao, E. Furet E, C. W. Liu, J.-Y. Saillard
Inorg. Chem. (2013) 52, 13253-13262

⁷⁷Se solid-state NMR of As₂Se₃, As₄Se₄ and As₄Se₃ crystals: a combined experimental and computational study
K. Sykina, G. Yang, C. Roiland, L. Le Pollès, E. Le Fur, C. J. Pickard, B. Bureau, E. Furet
Phys. Chem. Chem. Phys. (2013) 15, 6284-6292

⁹⁵Mo Solid-State Nuclear Magnetic Resonance Spectroscopy and Quantum Simulations: Synergetic Tools for the Study of Molybdenum Cluster Materials
J. Cuny, S. Cordier, C. Perrin, C. J. Pickard, L. Delevoye, J. Trebosc,Z. Gan, L. Le Pollès, R. Gautier
Inorg. Chem. (2013) 52, 617-627.

Theoretical analysis of the structure and bonding in electron-rich edge-bridged octahedral tungsten chloride clusters
N. Nebbache, B. Fontaine, H.-J. Meyer, R. Gautier, J.-F. Halet
Solid State Sci. (2013) 19, 150-155.

Synthesis, crystal and electronic structures and magnetic properties of Li₂SnMo₃O₈: a novel reduced molybdenum oxide containing Mo₃O₁₃ cluster units
P. Gall, R. Al Rahal Al Orabi, T. Guizouarn, J. Cuny, B. Fontaine, R. Gautier, P. Gougeon
J. Solid State Chem. (2013) 201, 312-316.

Synthesis and Crystal Structure of the azide K₄[Re₆Seⁱ₈(N₃)^a₆]·4H₂O; Luminescence, Redox and DFT Investigations of the [Re₆Seⁱ₈(N₃)^a₆]^4- Cluster Unit
A. Gandubert, K. A. Brylev, T. T. Nguyen, N. G. Naumov, N. Kitamura, Y. Molard, R. Gautier, S. Cordie
Z. Allg. Anorg. Chem. (2013) 639, 1756-1762.

Unprecedented Electron-Poor Octahedral Ta₆ Clusters in a Solid State Compound: Synthesis, Characterizations and Theoretical Investigations of Cs₂BaTa₆Br₁₅O₃
A. Demont, O. Hernandez, E. Elkaïm, S. Paofaï, C. Prestipino, N. Naumov, B. Fontaine, R. Gautier, S. Cordier
Chem. Eur. J. (2013) 19, 12711-12719.

Structure and Spectroscopic Properties of Gold(I) Diselenophosph(in)ate Complexes: A Joint Experimental and Theoretical Study.
C. Latouche, Y.-U. Lee, J.-H. Liao, E. Furet, J.-Y. Saillard, C. W. Liu, A. Boucekkine
Inorg. Chem. (2012) 51, 11851−11859

Network connectivity and extended Se chains in the atomic structure of glassy GeSe₄.
K. Sykina, E. Furet, B. Bureau, S. Le Roux, C. Massobrio
Chem. Phys. Lett. (2012) 547,30-34

Translocation-coupled transmetalation at the origin of a dinuclear lead porphyrin complex: implication of a hanging-atop coordination mode.
S. Le Gac, B. Najjari, L. Fusaro, T. Roisnel, V. Dorcet, M. Luhmer, E. Furet, J.-F. Halet, B. Boitrel
Chem. Commun. (2012) 48, 3724-3726

Synthesis, Crystal and Electronic Structures and Thermoelectrical Properties of the Novel Cluster Compound Ag₃In₂Mo₁₅Se₁₉.
P. Gougeon, P. Gall, R. Al Rahal Al Orabi, B. Fontaine, R. Gautier, M. Potel, T. Zhou, B. Lenoir, M. Colin, C. Candolfi, A. Dauscher
Chem. Mater. (2012) 24, 2899–2908

Sc_0.43(2)Rb₂Mo₁₅S₁₉, a partially Sc-filled variant of Rb₂Mo₁₅S₁₉.
P. Gougeon, R. Al Rahal Al Orabi, R. Gautier, M. Potel
Acta Crystallogr., Sect. C: Cryst. Struct. Commun. (2012) C68, i25-i28

Structural, electronic and magnetic properties of layered REB₂C compounds (RE=Dy, Tm, Lu).
V. Babizhetskyy, A. Simon, C. Hoch, K. Hiebl, L. Le Pollès, R. Gautier, J.-F. Halet
J. Solid State Chem. (2012) 191, 121-128

A new combined approach to investigate stacking faults in lamellar compounds.
R. Gautier, E. Furet, R. Gautier, N. Audebrand, E. Le Fur
Z. Kristallogr. Proc. (2011) 1, 49-54

Formation of a Dinuclear Mercury(II) Complex with a Regular Bis-Strapped Porphyrin Following a Tunable Cooperative Process.
N. Motreff, S. Le Gac, M. Luhmer, E. Furet, J.-F. Halet, T. Roisnel, B. Boitrel
Angew. Chem. Int. Ed. (2011) 50, 1560-1564

VOPO₄•H₂O: A Stacking Faults Structure Studied by X-ray Powder Diffraction and DFT-D Calculations.
R. Gautier, N. Audebrand, E. Furet, R. Gautier, E. Le Fur
Inorg. Chem. (2011) 50, 4378–4383

Synthesis, Crystal and Electronic Structures, and Magnetic Properties of the LiR₉Mo₁₆O₃₅ (R = La, Ce, Pr, and Nd) Compounds Containing the Original Cluster Mo₁₆O₃₆.
P. Gougeon, P. Gall, J. Cuny, R. Gautier, L. Le Pollès, L. Delevoye, J. Trébosc
Chem. Eur. J. (2011) 17, 13806-13813

⁹⁵Mo Nuclear Magnetic Resonance Parameters of Molybdenum Hexacarbonyl from Density Functional Theory: Appraisal of Computational and Geometrical Parameters.
J. Cuny, K. Sykina, B. Fontaine, L. Le Pollès, C. J. Pickard, R. Gautier
Phys. Chem. Chem. Phys. (2011) 13, 19471-19479

Octahedral Niobium Cluster-Based Solid State Halides and Oxyhalides: Effects of the Cluster Condensation via Oxygen Ligand on Electronic and Magnetic Properties.
B. Fontaine, S. Cordier, R.Gautier, F.Gulo, J.-F. Halet, B. Perić, C.Perrin
New J. Chem. (2011) 35, 2245-2252

New Members of Ternary Rare-Earth Metal Boride Carbides Containing Finite Boron-Carbon Chains: RE₂₅B₁₄C₂₆ (RE = Pr, Nd) and Nd₂₅B₁₂C₂₈.
V. Babizhetskyy, H. Mattausch, A. Simon, R. Gautier, J.-F. Halet
J. Solid State Chem. (2011) 184, 1671-1681

High Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo-Diamond Frameworks Built up from Hexanuclear Tantalum Clusters.
B. Peric, S. Cordier, J.Cuny, R. Gautier, T. Guizouarn, P. Planinic
Chem. Eur. J. (2011) 17, 6263–6271

The Electronic Properties of Metal Borides and Borocarbides. Differences and Similarities
S. Lassoued, R. Gautier, J.-F. Halet
Boron Rich Solids: Sensors, Ultra High Temperature Ceramics, Thermoelectrics, Armor, Eds. N. Orlovskaya, M. Lugovy, Springer Science and Business Media V. B., 2011, pp. 95-114

Characterization of a Six-Coordinate Ferrous High-Spin Heme with both Intramolecular Axial Carboxylic Acid and Pyridine.
I. Hijazi, T. Roisnel, P. Even-Hernandez, E. Furet, J.-F. Halet, O. Cador, B. Boitrel
J. Am. Chem. Soc. (2010) 132, 10652–10653

Electric Field Gradient Calculations in paramagnetic compounds using the PAW approach. Application to ²³Na NMR in layered vanadium phosphates.
J. Cuny, J. Yates, R. Gautier, E. Furet, E. Le Fur, L. Le Pollès
Magn. Reson. Chem. (2010) 48, S171-S175

Rings and chains in solid-state metal borides and borocarbides. The electron count matters.
S. Lassoued, R. Gautier, A. Boutarfaia, J.-F. Halet
J. Organomet. Chem. (2010) 695, 987-993.

Improving sensitivity and resolution of MQMAS spectra: a ⁴⁵Sc case study of scandium sulphate pentahydrate.
C. V. Chandran, J. Cuny, R. Gautier, L. Le Pollès, C. J Pickard, T. Braüniger
J. Magn. Reson. (2010) 203, 226-235.

Ag_2.54Tl₂Mo₁₂Se₁₅: a new structure type containing Mo₆ and Mo₉ clusters.
P. Gougeon, P. Gall, R. Gautier, M. Potel
Acta Crystallogr., Sect. C: Cryst. Struct. Commun. (2010) C66, i67-i70