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.
66 %
Libre accès
132
Documents
Affiliations actuelles
  • Centre National de la Recherche Scientifique (CNRS)
  • Université de Strasbourg (UNISTRA)
  • Université de Nagoya - Nagoya University (.) (NU)
  • Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube)
  • Matériaux pour les technologies de l’information, les capteurs et la conversion d’énergie (ICube-MATISEN)

Présentation


Compétences

Molecular Modeling First Principles Molecular Dynamics Hybrid QM/MM Simulations Free Energy Sampling Methods Parallel Computing

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Publications

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Thermal conductivities of amorphous SiO2 films by approach-to-equilibrium molecular dynamics

Louis Petit , Cheick O Diarra , Achille Lambrecht , Ibrahim Bel-Hadj , Mauro Boero et al.

Solid State Sciences, 2026, 175, ⟨10.1016/j.solidstatesciences.2026.108262⟩

Article dans une revue hal-05514396v1
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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
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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 Boero et al.

Journal of Organic Chemistry, 2025, 90 (10), pp.3603-3609. ⟨10.1021/acs.joc.4c02804⟩

Article dans une revue hal-04993858v1
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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 Geffroy et al.

Physical Chemistry Chemical Physics, 2025, 27 (34), pp.17884-17899. ⟨10.1039/D5CP01916H⟩

Article dans une revue hal-05229869v1
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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. Tugène et al.

Journal of Non-Crystalline Solids, 2025, 655, pp.123420. ⟨10.1016/j.jnoncrysol.2025.123420⟩

Article dans une revue hal-05180861v1
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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
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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
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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 Boero et al.

Chemical Communications, 2025, 61 (59), pp.10993-10996. ⟨10.1039/d5cc00443h⟩

Article dans une revue hal-05178747v1
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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 Ishisone et al.

Crystal Growth & Design, 2025, 25 (3), pp.740-746. ⟨10.1021/acs.cgd.4c01542⟩

Article dans une revue hal-04940185v1
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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
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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 Tugène et al.

SSRN : Social Science Research Network, 2024, ⟨10.2139/ssrn.4997219⟩

Article dans une revue hal-04802503v1
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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 Levchenko et al.

Journal of Non-Crystalline Solids, 2024, 634, pp.122967. ⟨10.1016/j.jnoncrysol.2024.122967⟩

Article dans une revue hal-04703242v1
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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
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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
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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 Massobrio et al.

Journal of Materials Chemistry A, 2023, 11 (42), pp.22922-22940. ⟨10.1039/d3ta01373a⟩

Article dans une revue (data paper) hal-04281579v1
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Enantioselective amino acid interactions in solution

Natsuki Watanabe , Mitsuo Shoji , Koichi Miyagawa , Yuta Hori , Mauro Boero et al.

Physical Chemistry Chemical Physics, 2023, 25 (21), pp.15023-15029. ⟨10.1039/d3cp00278k⟩

Article dans une revue hal-04112831v1
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Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5

Mohammed Guerboub , Steve Dave Wansi Wendji , Carlo Massobrio , Assil Bouzid , Mauro Boero et al.

The Journal of Chemical Physics, 2023, 158, ⟨10.1063/5.0139590⟩

Article dans une revue hal-04014339v1
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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
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Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

Mitsuo Shoji , Yuya Kitazawa , Akimasa Sato , Natsuki Watanabe , Mauro Boero et al.

Journal of Physical Chemistry Letters, 2023, 14, pp.3243-3248. ⟨10.1021/acs.jpclett.2c03862⟩

Article dans une revue hal-04050544v1
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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 Shim et al.

Physical Review Applied, 2023, 19 (3), pp.034004. ⟨10.1103/PhysRevApplied.19.034004⟩

Article dans une revue hal-04281598v1
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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
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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 Klyatskaya et al.

Nanomaterials, 2023, 13 (15), pp.2232. ⟨10.3390/nano13152232⟩

Article dans une revue hal-04241123v2
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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 Shigeta et al.

Astrobiology, In press, ⟨10.1089/ast.2022.0140⟩

Article dans une revue hal-04227752v1
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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 Guerboub et al.

physica status solidi (b), 2023, ⟨10.1002/pssb.202300209⟩

Article dans une revue hal-04280276v1
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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
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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 Kangawa et al.

Applied Surface Science, 2022, 599, pp.153935. ⟨10.1016/j.apsusc.2022.153935⟩

Article dans une revue hal-03694206v1
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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
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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
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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 Shigeta et al.

Chemical Science, 2022, 13 (36), pp.10923-10938. ⟨10.1039/D2SC01356H⟩

Article dans une revue hal-03782770v1
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Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses

Mitsuo Shoji , Natsuki Watanabe , Yuta Hori , Kenji Furuya , Masayuki Umemura et al.

Astrobiology, 2022, 22 (9), pp.1129-1142. ⟨10.1089/ast.2022.0011⟩

Article dans une revue hal-03774116v1
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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 Ori et al.

Molecules, 2022, 27 (24), ⟨10.3390/molecules27249034⟩

Article dans une revue hal-04014336v1
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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
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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
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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
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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 Massobrio et al.

Physical Review B, 2021, 103 (9), ⟨10.1103/PhysRevB.103.094204⟩

Article dans une revue hal-03186022v1
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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 Boero et al.

RSC Advances, 2021, 11 (18), pp.10747-10752. ⟨10.1039/d0ra10408f⟩

Article dans une revue hal-03169059v1
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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

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
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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
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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
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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
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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
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Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase

Mitsuo Shoji , Takeshi Murakawa , Mauro Boero , Yasuteru Shigeta , Hideyuki Hayashi et al.

RSC Advances, 2020, 10 (63), pp.38631-38639. ⟨10.1039/d0ra06365g⟩

Article dans une revue hal-02990711v1
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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 Ori et al.

Journal of Physical Chemistry B, 2020, 124 (49), pp.11273-11279. ⟨10.1021/acs.jpcb.0c08628⟩

Article dans une revue hal-03086320v1
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Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

Carlo Massobrio , Assil Bouzid , Mauro Boero , Guido Ori , Évelyne Martin et al.

Journal of Physics D: Applied Physics, 2020, 53 (3), pp.033002. ⟨10.1088/1361-6463/ab48a4⟩

Article dans une revue hal-02349413v1
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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

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 Misumi et al.

Journal of Physical Chemistry C, 2019, 123 (10), pp.6080-6089. ⟨10.1021/acs.jpcc.9b00383⟩

Article dans une revue hal-02990797v1
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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

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 Ruben et al.

Nanoscale, 2019, 11 (44), pp.21167-21179. ⟨10.1039/C9NR05873G⟩

Article dans une revue hal-02990647v1
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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

Unique Structural Relaxations and Molecular Conformations of Porphyra-334 at the Excited State

Makoto Hatakeyama , Kenichi Koizumi , Mauro Boero , Katsuyuki Nobusada , Hirokazu Hori et al.

Journal of Physical Chemistry B, 2019, 123 (36), pp.7649-7656. ⟨10.1021/acs.jpcb.9b03744⟩

Article dans une revue hal-02991707v1
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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
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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 Roux et al.

Solid State Sciences, 2019, 95, pp.105925. ⟨10.1016/j.solidstatesciences.2019.06.014⟩

Article dans une revue hal-02349474v1

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 Özdamar et al.

ACS Applied Nano Materials, 2018, 1 (8), pp.4306-4316. ⟨10.1021/acsanm.8b01123⟩

Article dans une revue hal-02349404v1
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Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

Carlo Massobrio , Évelyne Martin , Ziyad Chaker , Mauro Boero , Assil Bouzid et 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 Hosokawa et al.

Physical Chemistry Chemical Physics, 2018, 20 (40), pp.25592-25601. ⟨10.1039/c8cp04314k⟩

Article dans une revue hal-02991524v1
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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 Boero et 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 Boero et 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
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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 Ori et 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 Feng et al.

Journal of the American Chemical Society, 2018, 140 (51), pp.18039-18050. ⟨10.1021/jacs.8b10435⟩

Article dans une revue hal-02990765v1
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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
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How seaweeds release the excess energy from sunlight to surrounding sea water

Kenichi Koizumi , Makoto Hatakeyama , Mauro Boero , Katsuyuki Nobusada , Hirokazu Hori et al.

Physical Chemistry Chemical Physics, 2017, 19 (24), pp.15745-15753. ⟨10.1039/C7CP02699D⟩

Article dans une revue hal-02991570v1
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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
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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
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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 Delahaye et al.

Advanced Functional Materials, 2017, 27 (41), pp.1703576. ⟨10.1002/adfm.201703576⟩

Article dans une revue hal-01624542v1

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⟩

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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

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⟩

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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⟩

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Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics

Assil Bouzid , Hayat Zaoui , Pier Luca Palla , Guido Ori , Mauro Boero et al.

Physical Chemistry Chemical Physics, 2017, 19 (15), pp.9729-9732. ⟨10.1039/c7cp01063j⟩

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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⟩

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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⟩

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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 Boero et 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

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

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

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⟩

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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

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⟩

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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 Negoro et al.

Physical Chemistry Chemical Physics, 2015, 17 (6), pp.4492-4504. ⟨10.1039/C4CP04419C⟩

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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⟩

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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 Sykina et al.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 92 (13), pp.134208. ⟨10.1103/PhysRevB.92.134208⟩

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First-principles study of the atomic structure of glassy Ga10Ge15Te75

Ziyad Chaker , Guido Ori , Mauro Boero , Carlo Massobrio , Eric Furet et al.

Journal of Non-Crystalline Solids, 2015, 498, pp.338-344. ⟨10.1016/j.jnoncrysol.2018.03.039⟩

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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⟩

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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⟩

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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⟩

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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 Abel et al.

Nano Research, 2014, 7 (6), pp.888 - 897. ⟨10.1007/s12274-014-0450-y⟩

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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⟩

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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⟩

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Density-driven defect-mediated network collapse of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML"><msub><mi mathvariant="normal">GeSe</mi><mn>2</mn></msub></math></span> glass

Kamil Wezka , Assil Bouzid , Keiron J. Pizzey , Philip S. Salmon , Anita Zeidler et al.

Biophysical Reviews and Letters, 2014, 90 (5), pp.054206. ⟨10.1103/PhysRevB.90.054206⟩

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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⟩

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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⟩

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Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds

Katsumasa Kamiya , Takeshi Baba , Mauro Boero , Toru Matsui , Seiji Negoro et al.

Journal of Physical Chemistry Letters, 2014, 5 (7), pp.1210-1216. ⟨10.1021/jz500323y⟩

Article dans une revue hal-02991778v1

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

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⟩

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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. Massobrio et 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⟩

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First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties

M. Celino , S. Le Roux , Guido Ori , Benoit Coasne , A. Bouzid et 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

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

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

Angular rigidity in tetrahedral network glasses with changing composition

M Bauchy , M Micoulaut , M Celino , Sébastien Le Roux , Mauro Boero et 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

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⟩

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Dispersion and Localization of Electronic States at a Ferrocene/Cu(111) Interface

Benoit Heinrich , Laurent Limot , Mircea Rastei , C Iacovita , Jean-Pierre Bucher et al.

Physical Review Letters, 2011, 107 (21), pp.216801. ⟨10.1103/PhysRevLett.107.216801⟩

Article dans une revue hal-04686229v1

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

Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene

Zhufeng Hou , Xianlong Wang , Takashi Ikeda , Shen-Feng Huang , Kiyoyuki Terakura et al.

Journal of Physical Chemistry C, 2011, 115 (13), pp.5392-5403. ⟨10.1021/jp110879d⟩

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Selective nitrogen doping in graphene: Enhanced catalytic activity for the oxygen reduction reaction

Xianlong Wang , Zhufeng Hou , Takashi Ikeda , Sheng-Feng Huang , Kiyoyuki Terakura et 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

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 Micoulaut et 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 Mori et al.

Physical Chemistry Chemical Physics, 2011, 13 (6), pp.2145-2150. ⟨10.1039/c0cp01245a⟩

Article dans une revue hal-05259678v1

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

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 Levchenko et 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 Levchenko et al.

9th International Workshop on Advanced Ceramics (IWAC09), IRCER, Sep 2023, Limoges, France

Communication dans un congrès hal-05002854v1

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

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 Levchenko et al.

European Materials Research Society (E-MRS) Fall Meeting 2022, EMRS, Sep 2022, Warsaw, Poland

Communication dans un congrès hal-05002885v1

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
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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

Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics

Carlo Massobrio , Mauro Boero , Sébastien Le Roux , Guido Ori , Assil Bouzid et al.

Levchenko E.V., Dappe Y.J., Ori G. (Eds). 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
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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
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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

First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements

Assil Bouzid , Sébastien Le Roux , Guido Ori , Christine Tugène , Mauro Boero et al.

Molecular Dynamics Simulations of Disordered Materials, pp.313-344, 2015, ⟨10.1007/978-3-319-15675-0_12⟩

Chapitre d'ouvrage hal-02349370v1

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