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Structure: Internal structure identifier : 129683
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Quasiparticle and optical properties of BeH2

S. Lebegue , C. M. Araujo , O. Eriksson , B. Arnaud , M. Alouani et al.
Journal of Physics: Condensed Matter, 2007, 19, pp.036223. ⟨10.1088/0953-8984/19/3/036223⟩
Journal articles hal-00212165v1

White-light emitting Ruddlesden-Popper perovskites

Ashanti Bergonzoni , Sébastien Pillet , Kamel Boukheddaden , Aymen Yangui , Laurent Pedesseau et al.
Materials Research Society Fall Meeting 2021 (MRS 2021 Fall Meeting), Nov 2021, Boston, United States
Conference papers hal-03500125v1
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Accuracy of topological analysis of gridded electron densities

Philippe Rabiller , Mohamed Souhassou , Claudine Katan , Carlo Gatti , Claude Lecomte et al.
Journal of Physics and Chemistry of Solids, 2004, 65 (12), pp.1951-1955. ⟨10.1016/j.jpcs.2004.08.006⟩
Journal articles hal-01417558v1
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Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical I***O halogen bond interactions.

Kyoung-Soon Shin , Olivier Jeannin , Mariya Brezgunova , Slimane Dahaoui , Emmanuel Aubert et al.
Dalton Transactions, 2014, 43 (14), pp.5280-91. ⟨10.1039/c3dt52801d⟩
Journal articles hal-01061352v1
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N-Iodosaccharin–pyridine co-crystal system under pressure: experimental evidence of reversible twinning

Vishnu Vijayakumar-Syamala , Emmanuel Aubert , Maxime Deutsch , Emmanuel Wenger , Arun Dhaka et al.
Acta Crystallographica Section B : Structural Science, Crystal Engineering and Materials [2014-..], 2022, 78, pp.436 - 449. ⟨10.1107/s2052520622002542⟩
Journal articles hal-03688876v1

Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

R. H. Scheicher , D. Y. Kim , S. Lebègue , Brice Arnaud , M. Alouani et al.
Applied Physics Letters, 2008, 92 (20), pp.1903. ⟨10.1063/1.2931083⟩
Journal articles hal-00724594v1

Strong Iodine... Oxygen Interactions in Molecular Conductors Incorporating Sulfonate Anions

Kyung-Soon Shin , Mariya Brezgunova , Olivier Jeannin , Thierry Roisnel , Franck Camerel et al.
Crystal Growth & Design, 2011, 11 (12), pp.5337-5345. ⟨10.1021/cg20094r⟩
Journal articles hal-00658519v1
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Chalcogen Bonding in Co-Crystals: Activation through 1,4-Perfluorophenylene vs. 4,4 '-Perfluorobiphenylene Cores

Arun Dhaka , Olivier Jeannin , Emmanuel Aubert , Enrique Espinosa , Marc Fourmigue et al.
Molecules, 2021, 26 (13), pp.4050. ⟨10.3390/molecules26134050⟩
Journal articles hal-03330992v1
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On the accuracy of intermolecular interactions and charge transfer: the case of TTF-CA

Pilar García , Slimane Dahaoui , Claudine Katan , Mohamed Souhassou , Claude Lecomte et al.
Faraday Discussions, 2007, 135, pp.217-235. ⟨10.1039/B606642A⟩
Journal articles hal-01416922v1
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Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities

Claudine Katan , Philippe Rabiller , C. Lecomte , Maud Guezo , Vincent Oison et al.
Journal of Applied Crystallography, 2003, 36 (Part 1), pp.65-73. ⟨10.1107/S0021889802018691⟩
Journal articles hal-00517099v1

Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory

D. Y. Kim , R. H. Scheicher , S. Lebègue , J. Prasongkit , Brice Arnaud et al.
Proceedings of the National Academy of Sciences of the United States of America, 2008, 105 (43), pp.16454-16459. ⟨10.1073/PNAS.0804148105⟩
Journal articles hal-00724587v1

Structurally induced insulator-metal transition in solid oxygen: A quasiparticle investigation

Duck Young Kim , S. Lebègue , C. Moysés Araújo , Brice Arnaud , M. Alouani et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2008, 77, pp.92104. ⟨10.1103/PHYSREVB.77.092104⟩
Journal articles hal-00725116v1
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Strong σ‐hole activation on icosahedral carborane derivatives for a directional halide recognition

Maxime Beau , Sunhee Lee , Sooyeon Kim , Won-Sik Han , Olivier Jeannin et al.
Angewandte Chemie International Edition, 2021, 60 (1), pp.366-370. ⟨10.1002/anie.202010462⟩
Journal articles hal-02976907v1

Activating chalcogen bonding in alkylseleno/alkyltelluro acetylenes: Helical arrangements and crystal engineering strategies

A. Dhaka , O. Jeannin , Ie-Rang Jeon , E. Aubert , E. Espinosa et al.
Acta Crystallographica Section A : Foundations and Advances [2014-..], 2021, 77, pp.C590-C590
Journal articles hal-03629866v1

Arnaud, Lebègue, Rabiller, and Alouani Reply

Brice Arnaud , S. Lebègue , Philippe Rabiller , M. Alouani
Physical Review Letters, 2008, 100, pp.189702. ⟨10.1103/PHYSREVLETT.100.189702⟩
Journal articles hal-00724592v1

DFT study of the optoelectronic properties of 2D multilayered perovskites

Ashanti Bergonzoni , Xiaotong Li , Sébastien Pillet , Kamel Boukheddaden , Aymen Yangui et al.
11è Journées Nationales du PhotoVoltaïque (JNPV 2021), Nov 2021, Dourdan, France
Conference poster hal-03500365v1

Utilisation de la RMN du solide paramagnétique pour déterminer le tenseur de susceptibilité magnétique local

Ridvan Ince , Nicolas Claiser , Mammoudou Diallo , Laurent Le Pollès , Gwendal Kervern et al.
RMN GBP, Jun 2021, Rennes, France
Conference papers hal-03830831v1

Charge-Assisted Halogen Bonding: Donor–Acceptor Complexes with Variable Ionicity

Julien Lieffrig , Olivier Jeannin , Arkadiusz Fra , Arkadiusz Frackowiak , Iwona Olejniczak et al.
Chemistry - A European Journal, 2013, 19 (44), pp.14804 - 14813. ⟨10.1002/chem.201302507⟩
Journal articles istex hal-01151717v1

DFT Analysis of Low Temperature Structural Distorsions in a Series of White-Light Emitting Ruddlesden-Popper Perovskites

Ashanti Bergonzoni , Sébastien Pillet , Kamel Boukheddaden , Aymen Yangui , Laurent Pedesseau et al.
nanoGe Fall Meeting 2021, Oct 2021, Online, France. ⟨10.29363/nanoge.nfm.2021.065⟩
Conference papers hal-03500085v1
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Topochemical Polymerization of a Diacetylene in a Chalcogen-Bonded (ChB) Assembly

Arun Dhaka , Ie-Rang Jeon , Olivier Jeannin , Emmanuel Aubert , Enrique Espinosa et al.
Angewandte Chemie International Edition, 2022, pp.e202116650. ⟨10.1002/anie.202116650⟩
Journal articles hal-03555294v1
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Neutral-ionic phase transition: A thorough ab initio study of TTF-CA

Vincent Oison , Claudine Katan , Philippe Rabiller , Mohamed Souhassou , Christiane Koenig et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2003, 67 (3), pp.035120. ⟨10.1103/PhysRevB.67.035120⟩
Journal articles hal-00517856v1
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Understanding Reactivity and Assembly of Dichalcogenides: Structural, Electrostatic Potential, and Topological Analyses of 3 H-1,2-Benzodithiol-3-one and Selenium Analogs

R. Shukla , A. Dhaka , Emmanuel Aubert , V. Vijayakumar-Syamala , O. Jeannin et al.
Crystal Growth & Design, 2020, 20 (12), pp.7704-7725. ⟨10.1021/acs.cgd.0c00961⟩
Journal articles hal-03103464v1

Evolution of halogen bonding interactions in a co-crystal system: X-ray diffraction under pressure in the laboratory

Vishnu Vijayakumar-Syamala , Maxime Deutsch , Emmanuel Aubert , Massimo Nespolo , Cyril Palin et al.
Acta Crystallographica Section A : Foundations and Advances [2014-..], 2021, 77, pp.C625-C625
Journal articles hal-03629929v1

Molecular Magnetism : the attractive legacy of Olivier Kahn

Boris Le Guennic , Guillaume Chastanet , Sébastien Pillet , Rodolphe Clérac
European Journal of Inorganic Chemistry, 3-4, , pp.212-214, 2018, ⟨10.1002/ejic.201701461⟩
Special issue hal-02142020v1

Utilization of solid-state NMR to determine the local magnetic susceptibility

Ridvan Ince , Nicolas Claiser , Laurent Le Pollès , Thierry Guizouarn , Gwendal Kervern et al.
Euromar 2022, Jul 2022, Utrecht, Netherlands
Conference papers hal-03830780v1
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Structural and comparative study of water confined in a mesoporous bioglass by X-ray total scattering

A. Rjiba , J. Jelassi , N. Letaief , A. Lucas-Girot , Sébastien Pillet et al.
Physics and Chemistry of Liquids, 2021, 59 (4), pp.564-574. ⟨10.1080/00319104.2020.1757094⟩
Journal articles hal-02886576v1
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Anisotropic thermal expansion of bismuth from first principles

Brice Arnaud , Sébastien Lebègue , Guillaume Raffy
Physical Review B, 2016, 93 (9), pp.094106. ⟨10.1103/PhysRevB.93.094106⟩
Journal articles hal-01319977v1

The propagation of the thermal spin transition of [Fe(btr)2(NCS)2].H2Osingle crystals, observed by optical microscopy

Francois Varret , Ahmed Slimani , K. Boukheddaden , Christian Chong , Haritosh Mishra et al.
New Journal of Chemistry, 2011, 35 (10), pp.2333-2340. ⟨10.1039/C1NJ20332K⟩
Journal articles hal-00697165v1

( S )-ABOC: A Rigid Bicyclic β-Amino Acid as Turn Inducer

Christophe Andre , Baptiste Legrand , Cheng Deng , Claude Didierjean , Guillaume Pickaert et al.
Organic Letters, 2012, 14 (4), pp.960 - 963. ⟨10.1021/ol203406v⟩
Journal articles hal-01629815v1
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Determining local magnetic susceptibility tensors in paramagnetic lanthanide crystalline powders from solid-state NMR chemical shift anisotropies

Ridvan Ince , Abdelatif Doudouh , Nicolas Claiser , Eric Furet , Thierry Guizouarn et al.
The Journal of physical chemistry, 2023, 127 (6), pp.1547-1554. ⟨10.1021/acs.jpca.2c06955⟩
Journal articles hal-03988452v1