Mauro Boero Directeur de Recherche (DR1) CNRS. Directeur Scientifique du Mésocentre Calcul Haute Performance (HPC) de l’Université de Strasbourg. Visiting Full Professor à l’Institute for Materials and Systems for Sustainability, Université de Nagoya, Japon.

Identifiants chercheurs

IdHAL :

mauro-boero

ORCID :

0000-0002-5052-2849

IdRef :

177244089

ResearcherID :

http://www.researcherid.com/rid/M-2358-2014

Présentation

Publications

Article dans une revue (117)

Thermal conductivities of amorphous SiO2 films by approach-to-equilibrium molecular dynamics Louis Petit,Cheick O Diarra,Achille Lambrecht,Ibrahim Bel-Hadj,Mauro Boeroet al. Solid State Sciences, 2026, 175, ⟨10.1016/j.solidstatesciences.2026.108262⟩ Article dans une revue hal-05514396v1
Structural and electromagnetic absorption properties of interacting carbon nanotubes based systems from first principles simulations Icare Morrot-Woisard,Nicolas Vukadinovic,Philippe Pouliguen,Mauro Boero Solid State Sciences, 2026, 176, pp.108294. ⟨10.1016/j.solidstatesciences.2026.108294⟩ Article dans une revue hal-05540388v1
Influence of Intrinsic Point Defects Incorporated from Growth Surface on Atomic Interdiffusion and Unintentional Compositional Gradient in AlGaN/AlN Heterointerfaces Yoshihiro Kangawa,Akira Kusaba,Takahiro Kawamura,Pawel Kempisty,Kana Ishisoneet al. Crystal Growth & Design, 2025, 25 (3), pp.740-746. ⟨10.1021/acs.cgd.4c01542⟩ Article dans une revue hal-04940185v1
Structure, bonding and ionic mobility in Na–V–P–O glasses for energy storage applications Steve Dave Wansi Wendji,Rémi Piotrowski,Antonio Familiari,Carlo Massobrio,Mauro Boeroet al. Chemical Communications, 2025, 61 (59), pp.10993-10996. ⟨10.1039/d5cc00443h⟩ Article dans une revue hal-05178747v1
Exciton Radiative Lifetime and Diffusion Length from First-Principles Atomic Trajectories: Method Assessment for P3HT Cheick Oumar Diarra,Julien Taillieu,Mauro Boero,Thomas Heiser,Evelyne Martin Journal of Physical Chemistry B, 2025, ⟨10.1021/acs.jpcb.5c04516⟩ Article dans une revue hal-05227333v1
Space-induced floating electronic states in non-stoichiometric amorphous silicon nitride for memory devices applications Mauro Boero,Kenji Shiraishi,Tomoya Nagahashi,Fugo Nanataki,Atsushi Oshiyama Physical Review Materials, 2025, 9 (8), pp.084601. ⟨10.1103/mc16-76ck⟩ Article dans une revue hal-05197507v1
Pseudo[3]rotaxane and [3]Rotaxane of Per(5-carboxy-5-dehydroxymethyl)-Cyclodextrins Utilizing Carboxylic Acid Dimer as Recognition Units Takashi Nakamura,Masamune Kuwabara,Haoyang Zhang,Kazuki Okazawa,Mauro Boeroet al. Journal of Organic Chemistry, 2025, 90 (10), pp.3603-3609. ⟨10.1021/acs.joc.4c02804⟩ Article dans une revue hal-04993858v1
Atomic scale structure and dynamical properties of (TeO 2 ) 1− x –(Na 2 O) x glasses through first-principles modeling and XRD measurements Firas Shuaib,Assil Bouzid,Remi Piotrowski,Gaelle Delaizir,Pierre-Marie Geffroyet al. Physical Chemistry Chemical Physics, 2025, 27 (34), pp.17884-17899. ⟨10.1039/D5CP01916H⟩ Article dans une revue hal-05229869v1
Enhanced structural description of sodium vanadium phosphate glasses: A combined experimental and molecular dynamics study S.D. Wansi Wendji,R. Piotrowski,C. Massobrio,M. Boero,C. Tugèneet al. Journal of Non-Crystalline Solids, 2025, 655, pp.123420. ⟨10.1016/j.jnoncrysol.2025.123420⟩ Article dans une revue hal-05180861v1
Fate of Cadmium and Lead Nitrates in Water Mauro Boero,Fabio Pietrucci,Wanda Andreoni Journal of Physical Chemistry B, 2025, ⟨10.1021/acs.jpcb.5c03504⟩ Article dans une revue hal-05167585v1
Enhanced Structural Description of Sodium Vanadium Phosphate Glasses: A Combined Experimental and Molecular Dynamics Study Steve Dave Wansi Wendji,Remi Piotrowski,Carlo Massobrio,Mauro Boero,Christine Tugèneet al. SSRN : Social Science Research Network, 2024, ⟨10.2139/ssrn.4997219⟩ Article dans une revue hal-04802503v1
Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born–Oppenheimer molecular dynamics Steve Dave Wansi Wendji,Carlo Massobrio,Mauro Boero,Christine Tugene,Elena Levchenkoet al. Journal of Non-Crystalline Solids, 2024, 634, pp.122967. ⟨10.1016/j.jnoncrysol.2024.122967⟩ Article dans une revue hal-04703242v1
Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters Icare Morrot-Woisard,Emile Nguyen,Nicolas Vukadinovic,Mauro Boero Carbon Trends, 2024, 17, pp.100410. ⟨10.1016/j.cartre.2024.100410⟩ Article dans une revue hal-04742694v2
Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics Achille Lambrecht,Guido Ori,Carlo Massobrio,Mauro Boero,Évelyne Martin The Journal of Chemical Physics, 2024, 160 (9), pp.094505. ⟨10.1063/5.0193566⟩ Article dans une revue hal-04490310v1
Organocatalytic‐racemization reaction elucidation of aspartic acid by density functional theory Natsuki Watanabe,Yuta Hori,Mitsuo Shoji,Mauro Boero,Yasuteru Shigeta Chirality, 2023, 35 (9), pp.645-651. ⟨10.1002/chir.23573⟩ Article dans une revue hal-04182813v1
Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids Mitsuo Shoji,Yuya Kitazawa,Akimasa Sato,Natsuki Watanabe,Mauro Boeroet al. Journal of Physical Chemistry Letters, 2023, 14, pp.3243-3248. ⟨10.1021/acs.jpclett.2c03862⟩ Article dans une revue hal-04050544v1
Enantioselective amino acid interactions in solution Natsuki Watanabe,Mitsuo Shoji,Koichi Miyagawa,Yuta Hori,Mauro Boeroet al. Physical Chemistry Chemical Physics, 2023, 25 (21), pp.15023-15029. ⟨10.1039/d3cp00278k⟩ Article dans une revue hal-04112831v1
Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5 Mohammed Guerboub,Steve Dave Wansi Wendji,Carlo Massobrio,Assil Bouzid,Mauro Boeroet al. The Journal of Chemical Physics, 2023, 158, ⟨10.1063/5.0139590⟩ Article dans une revue hal-04014339v1
Unveiling the structure and ion dynamics of amorphous Na 3− x OH x Cl antiperovskite electrolytes by first-principles molecular dynamics Tan-Lien Pham,Mohammed Guerboub,Assil Bouzid,Mauro Boero,Carlo Massobrioet al. Journal of Materials Chemistry A, 2023, 11 (42), pp.22922-22940. ⟨10.1039/d3ta01373a⟩ Article dans une revue (data paper) hal-04281579v1
Structural-Stability Study of Antiperovskite Na 3 O Cl for Na -Rich Solid Electrolyte Tan-Lien Pham,Woon Ih Choi,Aamir Shafique,Hye Jung Kim,Munbo Shimet al. Physical Review Applied, 2023, 19 (3), pp.034004. ⟨10.1103/PhysRevApplied.19.034004⟩ Article dans une revue hal-04281598v1
On the actual difference between the Nosé and the Nosé‐Hoover thermostats : a critical review of canonical temperature control by molecular dynamics Carlo Massobrio,Irene Amiehe Essomba,Mauro Boero,Cheick Oumar Diarra,Mohammed Guerboubet al. physica status solidi (b), 2023, ⟨10.1002/pssb.202300209⟩ Article dans une revue hal-04280276v1
Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics Cheick Oumar Diarra,Mauro Boero,Emilie Steveler,Thomas Heiser,Évelyne Martin Physical Chemistry Chemical Physics, 2023, 25 (22), pp.15539-15546. ⟨10.1039/d3cp00533j⟩ Article dans une revue hal-04255894v1
Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way Akimasa Sato,Mitsuo Shoji,Natsuki Watanabe,Mauro Boero,Yasuteru Shigetaet al. Astrobiology, In press, ⟨10.1089/ast.2022.0140⟩ Article dans une revue hal-04227752v1
Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics Patrick Lawes,Jean-Pierre Bucher,Mauro Boero,Mario Ruben,Svetlana Klyatskayaet al. Nanomaterials, 2023, 13 (15), pp.2232. ⟨10.3390/nano13152232⟩ Article dans une revue hal-04241123v2
Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase Mitsuo Shoji,Takeshi Murakawa,Shota Nakanishi,Mauro Boero,Yasuteru Shigetaet al. Chemical Science, 2022, 13 (36), pp.10923-10938. ⟨10.1039/D2SC01356H⟩ Article dans une revue hal-03782770v1
Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Kana Ishisone,Guido Ori,Mauro Boero Physical Chemistry Chemical Physics, 2022, 24 (16), pp.9597-9607. ⟨10.1039/D2CP00741J⟩ Article dans une revue hal-03647487v1
Thermal conductivity of amorphous SiO2 by first-principles molecular dynamics Evelyne Martin,Guido Ori,Thuy-Quynh Duong,Carlo Massobrio,Mauro Boero Journal of Non-Crystalline Solids, 2022, 581, pp.121434. ⟨10.1016/j.jnoncrysol.2022.121434⟩ Article dans une revue hal-03560461v1
Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses Mitsuo Shoji,Natsuki Watanabe,Yuta Hori,Kenji Furuya,Masayuki Umemuraet al. Astrobiology, 2022, 22 (9), pp.1129-1142. ⟨10.1089/ast.2022.0011⟩ Article dans une revue hal-03774116v1
Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases Evelyne Martin,Irene Berenger Amiehe Essomba,Kana Ishisone,Mauro Boero,Guido Oriet al. Molecules, 2022, 27 (24), ⟨10.3390/molecules27249034⟩ Article dans une revue hal-04014336v1
Atomic structure of amorphous SiN: Combining Car–Parrinello and Born–Oppenheimer first-principles molecular dynamics Achille Lambrecht,Carlo Massobrio,Mauro Boero,Guido Ori,Évelyne Martin Computational Materials Science, 2022, 211, pp.111555. ⟨10.1016/J.COMMATSCI.2022.111555⟩ Article dans une revue hal-03688862v1
An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth Mauro Boero,Kieu My Bui,Kenji Shiraishi,Kana Ishisone,Yoshihiro Kangawaet al. Applied Surface Science, 2022, 599, pp.153935. ⟨10.1016/j.apsusc.2022.153935⟩ Article dans une revue hal-03694206v1
Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces Mauro Boero,Fumihiro Imoto,Atsushi Oshiyama Physical Review Materials, 2022, 6 (9), pp.093403. ⟨10.1103/PhysRevMaterials.6.093403⟩ Article dans une revue hal-03793685v1
Tridentate complexes of group 4 bearing bis-aryloxide N-heterocyclic carbene ligand: Structure, spin density and charge states Sébastien Le Roux,Guido Ori,Stéphane Bellemin-Laponnaz,Mauro Boero Chemical Physics Letters, 2021, 781, pp.138888. ⟨10.1016/j.cplett.2021.138888⟩ Article dans une revue hal-03323181v1
First-principles thermal transport in amorphous Ge 2 Sb 2 Te 5 at the nanoscale Thuy-Quynh Duong,Assil Bouzid,Carlo Massobrio,Guido Ori,Mauro Boeroet al. RSC Advances, 2021, 11 (18), pp.10747-10752. ⟨10.1039/d0ra10408f⟩ Article dans une revue hal-03169059v1
Quantitative assessment of the structure of Ge 20 Te 73 I 7 chalcohalide glass by first-principles molecular dynamics Assil Bouzid,Tan-Lien Pham,Ziyad Chaker,Mauro Boero,Carlo Massobrioet al. Physical Review B, 2021, 103 (9), ⟨10.1103/PhysRevB.103.094204⟩ Article dans une revue hal-03186022v1
How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations Fabio Pietrucci,Mauro Boero,Wanda Andreoni Chemical Science, 2021, ⟨10.1039/d0sc06204a⟩ Article dans une revue hal-03134120v1
Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores Kenji Mishima,Mitsuo Shoji,Yasufumi Umena,Mauro Boero,Yasuteru Shigeta Biophysics and Physicobiology, 2021, 18, pp.196-214. ⟨10.2142/biophysico.bppb-v18.021⟩ Article dans une revue hal-03336526v1
Chalcogenide glasses for innovation in applied science: fundamental issues and new insights Carlo Massobrio,Assil Bouzid,Mauro Boero,Guido Ori,Évelyne Martinet al. Journal of Physics D: Applied Physics, 2020, 53 (3), pp.033002. ⟨10.1088/1361-6463/ab48a4⟩ Article dans une revue hal-02349413v1
Heat transport in disordered network forming materials: Size effects and existence of propagative modes Thuy-Quynh Duong,Carlo Massobrio,Mauro Boero,Guido Ori,Évelyne Martin Computational Materials Science, 2020, 177, pp.109607. ⟨10.1016/j.commatsci.2020.109607⟩ Article dans une revue hal-02990579v1
Atomic Structure of Glassy GeTe 4 as a Playground to Assess the Performances of Density Functional Schemes Accounting for Dispersion Forces Pier Luigi Silvestrelli,Évelyne Martin,Mauro Boero,Assil Bouzid,Guido Oriet al. Journal of Physical Chemistry B, 2020, 124 (49), pp.11273-11279. ⟨10.1021/acs.jpcb.0c08628⟩ Article dans une revue hal-03086320v1
Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase Mitsuo Shoji,Takeshi Murakawa,Mauro Boero,Yasuteru Shigeta,Hideyuki Hayashiet al. RSC Advances, 2020, 10 (63), pp.38631-38639. ⟨10.1039/d0ra06365g⟩ Article dans une revue hal-02990711v1
Reaction mechanism of N -cyclopropylglycine oxidation by monomeric sarcosine oxidase Mitsuo Shoji,Yukihiro Abe,Mauro Boero,Yasuteru Shigeta,Yoshiaki Nishiya Physical Chemistry Chemical Physics, 2020, 22 (29), pp.16552-16561. ⟨10.1039/D0CP01679A⟩ Article dans une revue hal-02990687v1
Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process Kenji Mishima,Mitsuo Shoji,Yasufumi Umena,Mauro Boero,Yasuteru Shigeta Bulletin of the Chemical Society of Japan, 2020, 93 (12), pp.1509-1519. ⟨10.1246/bcsj.20200187⟩ Article dans une revue hal-02990698v1
Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics Thuy-Quynh Duong,Carlo Massobrio,Guido Ori,Mauro Boero,Évelyne Martin The Journal of Chemical Physics, 2020, 153 (7), pp.074704. ⟨10.1063/5.0014232⟩ Article dans une revue hal-02990565v1
A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular dynamics Kieu My Bui,Mauro Boero,Kenji Shiraishi,Atsushi Oshiyama Japanese Journal of Applied Physics, 2020, 59 (SG), pp.SGGK04. ⟨10.7567/1347-4065/ab650b⟩ Article dans une revue hal-02990661v1
Atomic structure and origin of chirality of DNA-stabilized silver clusters Xi Chen,Mauro Boero,Olga Lopez-Acevedo Physical Review Materials, 2020, 4 (6), ⟨10.1103/PhysRevMaterials.4.065601⟩ Article dans une revue hal-02990676v1
Thermal conductivity and transport modes in glassy GeTe 4 by first-principles molecular dynamics Thuy-Quynh Duong,Carlo Massobrio,Guido Ori,Mauro Boero,Évelyne Martin Physical Review Materials, 2019, 3 (10), ⟨10.1103/PhysRevMaterials.3.105401⟩ Article dans une revue hal-02312816v1
Screening the 4f-electron spin of TbPc 2 single-molecule magnets on metal substrates by ligand channeling Rabei Barhoumi,Anis Amokrane,Svetlana Klyatskaya,Mauro Boero,Mario Rubenet al. Nanoscale, 2019, 11 (44), pp.21167-21179. ⟨10.1039/C9NR05873G⟩ Article dans une revue hal-02990647v1
Unique Structural Relaxations and Molecular Conformations of Porphyra-334 at the Excited State Makoto Hatakeyama,Kenichi Koizumi,Mauro Boero,Katsuyuki Nobusada,Hirokazu Horiet al. Journal of Physical Chemistry B, 2019, 123 (36), pp.7649-7656. ⟨10.1021/acs.jpcb.9b03744⟩ Article dans une revue hal-02991707v1
Hydrogen storage mechanism and diffusion in metal–organic frameworks Kenichi Koizumi,Katsuyuki Nobusada,Mauro Boero Physical Chemistry Chemical Physics, 2019, 21 (15), pp.7756-7764. ⟨10.1039/C8CP07467D⟩ Article dans une revue hal-02990773v1
Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials Guido Ori,Assil Bouzid,Évelyne Martin,Carlo Massobrio,Sébastien Le Rouxet al. Solid State Sciences, 2019, 95, pp.105925. ⟨10.1016/j.solidstatesciences.2019.06.014⟩ Article dans une revue hal-02349474v1
High Turnover Frequency CO–NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles Hiroshi Yoshida,Kenichi Koizumi,Mauro Boero,Masahiro Ehara,Satoshi Misumiet al. Journal of Physical Chemistry C, 2019, 123 (10), pp.6080-6089. ⟨10.1021/acs.jpcc.9b00383⟩ Article dans une revue hal-02990797v1
Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower Rouzhaji Tuerhong,Mauro Boero,Jean-Pierre Bucher Beilstein Journal of Nanotechnology, 2019, 10, pp.1243-1250. ⟨10.3762/bjnano.10.124⟩ Article dans une revue hal-02990801v1
Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides Carlo Massobrio,Évelyne Martin,Ziyad Chaker,Mauro Boero,Assil Bouzidet al. Frontiers in Materials. Computational Materials Science section, 2018, 5, ⟨10.3389/fmats.2018.00078⟩ Article dans une revue hal-02312708v1
A detailed insight into the catalytic reduction of NO operated by Cr–Cu nanostructures embedded in a CeO 2 surface Kenichi Koizumi,Hiroshi Yoshida,Mauro Boero,Kazuki Tamai,Saburo Hosokawaet al. Physical Chemistry Chemical Physics, 2018, 20 (40), pp.25592-25601. ⟨10.1039/c8cp04314k⟩ Article dans une revue hal-02991524v1
The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4 Ziyad Chaker,Guido Ori,Christine Tugène,Sébastien Le Roux,Mauro Boeroet al. Journal of Non-Crystalline Solids, 2018, 499, pp.167-172. ⟨10.1016/j.jnoncrysol.2018.07.012⟩ Article dans une revue hal-02312769v1
The structure and dipolar properties of CO 2 adsorbed in a porous glassy chalcogel: Insights from first-principles molecular dynamics Ziyad Chaker,Assil Bouzid,Benoit Coasne,Carlo Massobrio,Mauro Boeroet al. Journal of Non-Crystalline Solids, 2018, 498 (15), pp.288 - 293. ⟨10.1016/j.jnoncrysol.2018.06.031⟩ Article dans une revue hal-01898345v1
On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4 Évelyne Martin,Pier Luca Palla,Fabrizio Cleri,Assil Bouzid,Guido Oriet al. Journal of Non-Crystalline Solids, 2018, 498, pp.190-193. ⟨10.1016/j.jnoncrysol.2018.05.014⟩ Article dans une revue hal-02128447v1
Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C 1 (17418)-C 76 , U@ C 1 (28324)-C 80 , and Th@ C 1 (28324)-C 80 : Low-Symmetry Cage Selection Directed by a Tetravalent Ion Wenting Cai,Laura Abella,Jiaxin Zhuang,Xingxing Zhang,Lai Fenget al. Journal of the American Chemical Society, 2018, 140 (51), pp.18039-18050. ⟨10.1021/jacs.8b10435⟩ Article dans une revue hal-02990765v1
Evaluating the Critical Roles of Precursor Nature and Water Content When Tailoring Magnetic Nanoparticles for Specific Applications Geoffrey Cotin,Céline Kiefer,Francis Perton,Mauro Boero,Burak Özdamaret al. ACS Applied Nano Materials, 2018, 1 (8), pp.4306-4316. ⟨10.1021/acsanm.8b01123⟩ Article dans une revue hal-02349404v1
First-Principles Calculations That Clarify Energetics and Reactions of Oxygen Adsorption and Carbon Desorption on 4H-SiC (112̅0) Surface Han Li,Yu-Ichiro Matsushita,Mauro Boero,Atsushi Oshiyama Journal of Physical Chemistry C, 2017, 121 (7), pp.3920-3928. ⟨10.1021/acs.jpcc.6b11942⟩ Article dans une revue hal-02991608v1
Frontispiece: Simple but Efficient Method for Inhibiting Sintering and Aggregation of Catalytic Pt Nanoclusters on Metal-Oxide Supports Kenichi Koizumi,Katsuyuki Nobusada,Mauro Boero Chemistry - A European Journal, 2017, 23 (7), ⟨10.1002/chem.201780763⟩ Article dans une revue hal-02991638v1
First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles Burak Özdamar,Assil Bouzid,Guido Ori,Carlo Massobrio,Mauro Boero Journal of Chemical Theory and Computation, 2017, 14 (1), pp.225-235. ⟨10.1021/acs.jctc.7b00869⟩ Article dans une revue hal-02349398v1
Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics Assil Bouzid,Hayat Zaoui,Pier Luca Palla,Guido Ori,Mauro Boeroet al. Physical Chemistry Chemical Physics, 2017, 19 (15), pp.9729-9732. ⟨10.1039/c7cp01063j⟩ Article dans une revue hal-02349381v1
Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2 Évelyne Martin,Assil Bouzid,Guido Ori,Mauro Boero,Carlo Massobrio The Journal of Chemical Physics, 2017, 147 (4), pp.044504. ⟨10.1063/1.4986166⟩ Article dans une revue hal-02349387v1
Microscopic Mechanisms of Initial Formation Process of Graphene on SiC(0001) Surfaces: Selective Si Desorption from Step Edges Fumihiro Imoto,Jun-Ichi Iwata,Mauro Boero,Atsushi Oshiyama Journal of Physical Chemistry C, 2017, 121 (9), pp.5041-5049. ⟨10.1021/acs.jpcc.6b11985⟩ Article dans une revue hal-02991595v1
An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO 2 surface Kenichi Koizumi,Katsuyuki Nobusada,Mauro Boero Physical Chemistry Chemical Physics, 2017, 19 (5), pp.3498-3505. ⟨10.1039/C6CP05957K⟩ Article dans une revue hal-02991616v1
The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics Ziyad Chaker,Guido Ori,Mauro Boero,Carlo Massobrio Beilstein Journal of Nanotechnology, 2017, 8, pp.857-860. ⟨10.3762/bjnano.8.86⟩ Article dans une revue hal-02349383v1
Atomic-scale structure of the glassy Ge 2 Sb 2 Te 5 phase change material: A quantitative assessment via first-principles molecular dynamics Assil Bouzid,Guido Ori,Mauro Boero,Evelyne Lampin,Carlo Massobrio Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 96 (22), pp.224204. ⟨10.1103/PhysRevB.96.224204⟩ Article dans une revue hal-02349392v1
Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions Guo-Liang Chai,Mauro Boero,Zhufeng Hou,Kiyoyuki Terakura,Wendan Cheng ACS Catalysis, 2017, 7 (11), pp.7908-7916. ⟨10.1021/acscatal.7b02548⟩ Article dans une revue hal-02991540v1
How seaweeds release the excess energy from sunlight to surrounding sea water Kenichi Koizumi,Makoto Hatakeyama,Mauro Boero,Katsuyuki Nobusada,Hirokazu Horiet al. Physical Chemistry Chemical Physics, 2017, 19 (24), pp.15745-15753. ⟨10.1039/C7CP02699D⟩ Article dans une revue hal-02991570v1
Role of π-Radicals in the Spin Connectivity of Clusters and Networks of Tb Double-Decker Single Molecule Magnets Anis Amokrane,Svetlana Klyatskaya,Mauro Boero,Mario Ruben,Jean-Pierre Bucher ACS Nano, 2017, 11 (11), pp.10750-10760. ⟨10.1021/acsnano.7b05804⟩ Article dans une revue hal-02991545v1
Layered Simple Hydroxides Functionalized by Fluorene-Phosphonic Acids: Synthesis, Interface Theoretical Insights, and Magnetoelectric Effect Quentin Evrard,Ziyad Chaker,Mélissa Roger,Charlotte M. Sevrain,Emilie Delahayeet al. Advanced Functional Materials, 2017, 27 (41), pp.1703576. ⟨10.1002/adfm.201703576⟩ Article dans une revue hal-01624542v1
The absence of a gap state and enhancement of the Mars–van Krevelen reaction on oxygen defective Cu/CeO 2 surfaces Kenichi Koizumi,Katsuyuki Nobusada,Mauro Boero Physical Chemistry Chemical Physics, 2016, 18 (30), pp.20708-20712. ⟨10.1039/C6CP03880H⟩ Article dans une revue hal-02991646v1
Stability and Destabilization Processes in the Formation of Ferrocene-Based Metal–Organic Molecule–Metal Nano-Junctions Burak Özdamar,Carlo Massobrio,Mauro Boero Journal of Physical Chemistry C, 2016, 120 (25), pp.13825-13830. ⟨10.1021/acs.jpcc.6b04149⟩ Article dans une revue hal-02991651v1
Reducing the Cost and Preserving the Reactivity in Noble-Metal-Based Catalysts: Oxidation of CO by Pt and Al-Pt Alloy Clusters Supported on Graphene Kenichi Koizumi,Katsuyuki Nobusada,Mauro Boero Chemistry - A European Journal, 2016, 22 (15), pp.5181-5188. ⟨10.1002/chem.201504379⟩ Article dans une revue istex hal-02991662v1
Pressure-induced structural changes in the network-forming isostatic glass GeSe 4 : An investigation by neutron diffraction and first-principles molecular dynamics Assil Bouzid,Keiron Pizzey,Anita Zeidler,Guido Ori,Mauro Boeroet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2016, 93 (1), ⟨10.1103/PhysRevB.93.014202⟩ Article dans une revue hal-02349375v1
Reaction Pathway and Free Energy Landscape of Catalytic Oxidation of Carbon Monoxide Operated by a Novel Supported Gold–Copper Alloy Cluster Kenichi Koizumi,Katsuyuki Nobusada,Mauro Boero Journal of Physical Chemistry C, 2015, 119 (27), pp.15421-15427. ⟨10.1021/acs.jpcc.5b04223⟩ Article dans une revue hal-02991727v1
Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy GeTe4 Assil Bouzid,Carlo Massobrio,Mauro Boero,Guido Ori,Kateryna Sykinaet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 92 (13), pp.134208. ⟨10.1103/PhysRevB.92.134208⟩ Article dans une revue hal-01236438v1
First-principles study of the atomic structure of glassy Ga10Ge15Te75 Ziyad Chaker,Guido Ori,Mauro Boero,Carlo Massobrio,Eric Furetet al. Journal of Non-Crystalline Solids, 2015, 498, pp.338-344. ⟨10.1016/j.jnoncrysol.2018.03.039⟩ Article dans une revue hal-01861419v1
Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes Takeshi Baba,Mauro Boero,Katsumasa Kamiya,Hiroyuki Ando,Seiji Negoroet al. Physical Chemistry Chemical Physics, 2015, 17 (6), pp.4492-4504. ⟨10.1039/C4CP04419C⟩ Article dans une revue hal-02991746v1
Origin of structural analogies and differences between the atomic structures of GeSe 4 and GeS 4 glasses: A first principles study Assil Bouzid,Sébastien Le Roux,Guido Ori,Mauro Boero,Carlo Massobrio The Journal of Chemical Physics, 2015, 143 (3), pp.034504. ⟨10.1063/1.4926830⟩ Article dans une revue hal-02349319v1
Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions Takashi Ikeda,Mauro Boero The Journal of Chemical Physics, 2015, 143 (19), pp.194510. ⟨10.1063/1.4935932⟩ Article dans une revue hal-02991720v1
First-principles study of amorphous Ga 4 Sb 6 Te 3 phase-change alloys Assil Bouzid,Silvia Gabardi,Carlo Massobrio,Mauro Boero,Marco Bernasconi Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (18), ⟨10.1103/PhysRevB.91.184201⟩ Article dans une revue hal-02991735v1
Exohedral M–C 60 and M 2 –C 60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis Burak Özdamar,Mauro Boero,Carlo Massobrio,Delphine Felder-Flesch,Sébastien Le Roux The Journal of Chemical Physics, 2015, 143 (11), pp.114308. ⟨10.1063/1.4930264⟩ Article dans une revue hal-02991722v1
Surface of glassy GeS 2 : A model based on a first-principles approach G. Ori,C. Massobrio,A. Bouzid,M. Boero,Benoit Coasne Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 90 (4), pp.1294-1305. ⟨10.1103/PhysRevB.90.045423⟩ Article dans une revue hal-02015071v1
Density-driven defect-mediated network collapse of &lt;span class=&quot;aps-inline-formula&quot;&gt;&lt;math xmlns=&quot;http://www.w3.org/1998/Math/MathML&quot;&gt;&lt;msub&gt;&lt;mi mathvariant=&quot;normal&quot;&gt;GeSe&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; glass Kamil Wezka,Assil Bouzid,Keiron J. Pizzey,Philip S. Salmon,Anita Zeidleret al. Biophysical Reviews and Letters, 2014, 90 (5), pp.054206. ⟨10.1103/PhysRevB.90.054206⟩ Article dans une revue hal-01093430v1
The Role of Ni-Based Cocatalyst in Inhomogeneous RVO 4 Photocatalyst Systems (R = Y, Gd) Mitsutake Oshikiri,Jinhua Ye,Mauro Boero Journal of Physical Chemistry C, 2014, 118 (24), pp.12845-12854. ⟨10.1021/jp502099v⟩ Article dans une revue hal-02991762v1
Inhomogeneous RVO 4 Photocatalyst Systems (R = Y, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) Mitsutake Oshikiri,Jinhua Ye,Mauro Boero Journal of Physical Chemistry C, 2014, 118 (16), pp.8331-8341. ⟨10.1021/jp410565e⟩ Article dans une revue hal-02991766v1
Metal-organic molecule-metal nano-junctions: a close contact between first-principles simulations and experiments D. Mbongo Djimbi,S. Le Roux,C. Massobrio,M. Boero Journal of Physics: Condensed Matter, 2014, 26, pp.104206. ⟨10.1088/0953-8984/26/10/104206⟩ Article dans une revue in2p3-01010812v1
Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds Katsumasa Kamiya,Takeshi Baba,Mauro Boero,Toru Matsui,Seiji Negoroet al. Journal of Physical Chemistry Letters, 2014, 5 (7), pp.1210-1216. ⟨10.1021/jz500323y⟩ Article dans une revue hal-02991778v1
Tuning Magnetic Properties with Pressure in Hybrid Organic–Inorganic Materials: The Case of Copper Hydroxide Acetate Fan Yang,Carlo Massobrio,Mauro Boero Journal of Physical Chemistry C, 2014, 118 (32), pp.18700-18705. ⟨10.1021/jp503489g⟩ Article dans une revue hal-02991753v1
Steric and electronic selectivity in the synthesis of Fe-1,2,4,5-tetracyanobenzene (TCNB) complexes on Au(111): From topological confinement to bond formation Shawulienu Kezilebieke,Anis Amokrane,Mauro Boero,Sylvain Clair,Mathieu Abelet al. Nano Research, 2014, 7 (6), pp.888 - 897. ⟨10.1007/s12274-014-0450-y⟩ Article dans une revue hal-01896211v1
Formation of a Covalent Glycosyl-Enzyme Species in a Retaining Glycosyltransferase Víctor Rojas-Cervellera,Albert Ardèvol,Mauro Boero,Antoni Planas,Carme Rovira Chemistry - A European Journal, 2013, 19 (42), pp.14018-14023. ⟨10.1002/chem.201302898⟩ Article dans une revue istex hal-02996090v1
Compositional Thresholds and Anomalies in Connection with Stiffness Transitions in Network Glasses M. Bauchy,M. Micoulaut,M. Boero,C. Massobrio Physical Review Letters, 2013, 110 (16), ⟨10.1103/PhysRevLett.110.165501⟩ Article dans une revue hal-02996114v1
Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene Kenichi Koizumi,Mauro Boero,Yasuteru Shigeta,Atsushi Oshiyama Journal of Physical Chemistry Letters, 2013, 4 (10), pp.1592-1596. ⟨10.1021/jz400666h⟩ Article dans une revue hal-02996107v1
Stability of Ge12C48 and Ge20C40 heterofullerenes: A first principles molecular dynamics study Carlo Massobrio,Duval Mbongo Djimbi,Masahiko Matsubara,Roberto Scipioni,Mauro Boero Chemical Physics Letters, 2013, 556, pp.163-167. ⟨10.1016/j.cplett.2012.11.033⟩ Article dans une revue hal-02996117v1
Structure, topology, rings, and vibrational and electronic properties of GexSe1-x glasses across the rigidity transition: A numerical study M. Micoulaut,A. Kachmar,M. Bauchy,S. Le Roux,C. Massobrioet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 88 (5), ⟨10.1103/PhysRevB.88.054203⟩ Article dans une revue hal-02996098v1
The structure of liquid GeSe revisited: A first principles molecular dynamics study Sébastien Le Roux,Assil Bouzid,Mauro Boero,Carlo Massobrio The Journal of Chemical Physics, 2013, 138 (17), pp.174505. ⟨10.1063/1.4803115⟩ Article dans une revue hal-02996112v1
First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties M. Celino,S. Le Roux,Guido Ori,Benoit Coasne,A. Bouzidet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 88 (17), pp.174201. ⟨10.1103/PhysRevB.88.174201⟩ Article dans une revue hal-00919956v1
Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers Kenichi Koizumi,Mauro Boero,Yasuteru Shigeta,Atsushi Oshiyama Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 85 (20), ⟨10.1103/PhysRevB.85.205314⟩ Article dans une revue hal-02996143v1
Structural properties of glassy Ge 2 Se 3 from first-principles molecular dynamics Sébastien Le Roux,Assil Bouzid,Mauro Boero,Carlo Massobrio Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86 (22), ⟨10.1103/PhysRevB.86.224201⟩ Article dans une revue hal-02996128v1
First principles investigation of the atomic structure and magnetic properties of copper hydroxide acetate Fan Yang,Mauro Boero,Pierre Rabu,Carlo Massobrio Comptes Rendus. Chimie, 2012, 15 (2-3), pp.202-208. ⟨10.1016/j.crci.2011.09.007⟩ Article dans une revue hal-02996148v1
Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb + and Cs + Takashi Ikeda,Mauro Boero The Journal of Chemical Physics, 2012, 137 (4), pp.041101. ⟨10.1063/1.4742151⟩ Article dans une revue hal-02996134v1
Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene Zhufeng Hou,Xianlong Wang,Takashi Ikeda,Shen-Feng Huang,Kiyoyuki Terakuraet al. Journal of Physical Chemistry C, 2011, 115 (13), pp.5392-5403. ⟨10.1021/jp110879d⟩ Article dans une revue hal-05259859v1
Selective nitrogen doping in graphene: Enhanced catalytic activity for the oxygen reduction reaction Xianlong Wang,Zhufeng Hou,Takashi Ikeda,Sheng-Feng Huang,Kiyoyuki Terakuraet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (24), ⟨10.1103/PhysRevB.84.245434⟩ Article dans une revue hal-05258510v1
LeuRS Synthetase: A First-Principles Investigation of the Water-Mediated Editing Reaction Mauro Boero Journal of Physical Chemistry B, 2011, 115 (42), pp.12276--12286. ⟨10.1021/jp2070024⟩ Article dans une revue hal-04918855v1
Thermal behavior of Si-doped fullerenes vs their structural stability at T=0 K: A density functional study Roberto Scipioni,Masahiko Matsubara,Eliseo Ruiz,Carlo Massobrio,Mauro Boero Chemical Physics Letters, 2011, 510 (1-3), pp.14-17. ⟨10.1016/j.cplett.2011.05.019⟩ Article dans une revue istex hal-05259280v1
Interacting Lewis-X carbohydrates in condensed phase : a first-principles molecular dynamics study R. Zucca,M. Boero,C. Massobrio,C. Molteni,F. Cleri Journal of Physical Chemistry B, 2011, 115, pp.12599-12606. ⟨10.1021/jp2055816⟩ Article dans une revue hal-00783405v1
Dispersion and Localization of Electronic States at a Ferrocene/Cu(111) Interface Benoit Heinrich,Laurent Limot,Mircea Rastei,C. Iacovita,Jean-Pierre Bucheret al. Physical Review Letters, 2011, 107 (21), pp.216801. ⟨10.1103/PhysRevLett.107.216801⟩ Article dans une revue hal-04686229v1
Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study Kenichi Koizumi,Mauro Boero,Yasuteru Shigeta,Atsushi Oshiyama Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (20), ⟨10.1103/PhysRevB.84.205203⟩ Article dans une revue hal-05260303v1
The initiation mechanisms for surface hydrosilylation with 1-alkenes Michael Lee,Roberto Scipioni,Mauro Boero,Pier Silvestrelli,Katsuhiko Ariga Physical Chemistry Chemical Physics, 2011, 13 (11), pp.4862-4867. ⟨10.1039/c0cp01992e⟩ Article dans une revue hal-05259127v1
Structural properties of liquid Ge2Se3: A first-principles study Sebastien Le Roux,Anita Zeidler,Philip Salmon,Mauro Boero,Matthieu Micoulautet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (13), pp.134203. ⟨10.1103/PhysRevB.84.134203⟩ Article dans une revue hal-04919091v1
Tautomers of extended reduced pyrazinacenes: a density-functional-theory based study Roberto Scipioni,Jonathan Hill,Gary Richards,Mauro Boero,Toshiyuki Moriet al. Physical Chemistry Chemical Physics, 2011, 13 (6), pp.2145-2150. ⟨10.1039/c0cp01245a⟩ Article dans une revue hal-05259678v1
Angular rigidity in tetrahedral network glasses with changing composition M Bauchy,M Micoulaut,M Celino,Sébastien Le Roux,Mauro Boeroet al. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (5), pp.054201. ⟨10.1103/PhysRevB.84.054201⟩ Article dans une revue hal-04652058v1
Tantalum-fullerene clusters: A first-principles study of static properties and dynamical behavior Lavanya Ramaniah,Mauro Boero,Mohini Laghate Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2004, 70 (3), ⟨10.1103/PhysRevB.70.035411⟩ Article dans une revue hal-02996123v1
Magnetotransport theory in quantum dots: 3D-0D and 2D-0D tunneling and angular momentum selection rules Benoit Jouault,M. Boero,G. Faini,Jc Inkson Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1999, 59 (7), pp.4966-4972. ⟨10.1103/PhysRevB.59.4966⟩ Article dans une revue hal-00544491v1

Communication dans un congrès (7)

Computational investigation of GaN growth for power electronics applications Mauro Boero 14th International Conference on Nitride Semiconductors (ICNS-14), Kyushu University, Nov 2023, Fukuoka, Japan Communication dans un congrès hal-04986329v1
Molecular Dynamics with First-Principles Accuracy: Structural Order of Liquid GeSe2 using a Machine-Learned Potential Steve Dave Wansi Wendji,Carlo Massobrio,Mauro Boero,Christine Tugene,Elena Levchenkoet al. Paris International School on Advanced Computational Materials (PISACMS 2023), Sorbonne University, Aug 2023, Paris, France Communication dans un congrès hal-05002870v1
Structural order of liquid GeSe2 by molecular dynamics with first-principles accuracy up to one million atoms model with a machine-learned potential. Steve Dave Wansi Wendji,Carlo Massobrio,Mauro Boero,Christine Tugene,Elena Levchenkoet al. 9th International Workshop on Advanced Ceramics (IWAC09), IRCER, Sep 2023, Limoges, France Communication dans un congrès hal-05002854v1
Structure and bonding of vanado-phosphate-based glasses: insights by first-principles molecular dynamics. Steve Dave Wansi Wendji,Carlo Massobrio,Mauro Boero,Christine Tugene,Elena Levchenkoet al. European Materials Research Society (E-MRS) Fall Meeting 2022, EMRS, Sep 2022, Warsaw, Poland Communication dans un congrès hal-05002885v1
Computics driven methods and applications to innovative materials for next-generation devices. Mauro Boero IWSingularity 2022 / ISWGPDs 2022 The 3rd International Workshop on Materials Science and Advanced Electronics Created by Singularity and The 2nd International Symposium on Wide Gap Semiconductor Growth, Process and Device Simulation, Nagoya University, Jan 2022, Nagoya, Japan Communication dans un congrès hal-04986321v1
First principles molecular dynamics as a tool to explore complex chemical reactions in GaN Mauro Boero International Symposium on Wide-Gap Semiconductor Growth, Process and Device Simulation 2021, Nagoya University, Jan 2021, Nagoya (on line), Japan Communication dans un congrès hal-04986366v1
Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN Atsushi Oshiyama,Kieu My Bui,Mauro Boero,Yoshihiro Kangawa,Kenji Shiraishi 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.11-14, ⟨10.23919/SISPAD49475.2020.9241682⟩ Communication dans un congrès hal-02994866v1

Chapitre d'ouvrage (5)

Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics Carlo Massobrio,Mauro Boero,Sébastien Le Roux,Guido Ori,Assil Bouzidet al. Elena V. Levchenko; Yannick J. Dappe; Guido Ori. Theory and Simulation in Physics for Materials Applications, 296 (chapitre 1), pp.3-21, 2020, ISBN 978-3-030-37789-2 ; e-ISBN 978-3-030-37790-8. ⟨10.1007/978-3-030-37790-8_1⟩ Chapitre d'ouvrage hal-02551137v1
Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels Irene Amiehe Amiehe Essomba,Carlo Massobrio,Mauro Boero,Guido Ori Theory and Simulation in Physics for Materials Applications, pp.23-37, 2020, ⟨10.1007/978-3-030-37790-8_2⟩ Chapitre d'ouvrage hal-03036655v1
First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements Assil Bouzid,Sébastien Le Roux,Guido Ori,Christine Tugène,Mauro Boeroet al. Molecular Dynamics Simulations of Disordered Materials, pp.313-344, 2015, ⟨10.1007/978-3-319-15675-0_12⟩ Chapitre d'ouvrage hal-02349370v1
Car–Parrinello Molecular Dynamics Mauro Boero,Atsushi Oshiyama Encyclopedia of Nanotechnology, Springer Netherlands, pp.1-10, 2015, ⟨10.1007/978-94-007-6178-0_100946-1⟩ Chapitre d'ouvrage hal-02991687v1
Reactive Simulations for Biochemical Processes M. Boero Atomic-Scale Modeling of Nanosystems and Nanostructured Materials – Lect. Notes Phys, pp.81-98, 2010, ⟨10.1007/978-3-642-04650-6_3⟩ Chapitre d'ouvrage istex hal-02991698v1

Pré-publication, Document de travail (3)

Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications through experiments, first-principles and machine learning-accelerated molecular dynamics Steve Dave Wansi Wendji,Remi Piotrowski,Antonio Familiari,Carlo Massobrio,Mauro Boeroet al. 2025 Pré-publication, Document de travail hal-04959135v1
Elaboration and characterizations of glasses/glass-ceramics in the Na 2 O-V 2 O 5 -TeO 2 system for energy storage applications Rémi Piotrowski,Jean-Paul Laval,Pierre -Marie Geffroy,Olivier Masson,Etienne Labordeet al. 2025 Pré-publication, Document de travail hal-05411451v1
Structural properties of amorphous Na 3 OCl electrolyte by first-principles and machine learning molecular dynamics Tan-Lien Pham,Young-Han Shin,Mohammed Guerboub,Steve Dave Wansi Wendji,Mauro Boeroet al. 2024 Pré-publication, Document de travail hal-04802079v1