Mauro Boero

Directeur de Recherche (DR1) CNRS au sein de l’ Institut de Chimie et Physique des Matériaux de Strasbourg. 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.
112
Documents
Affiliations actuelles
  • Centre National de la Recherche Scientifique (CNRS)
  • Université de Strasbourg (UNISTRA)
  • Université de Nagoya - Nagoya University (.) (NU)

Présentation


Compétences

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

Publications

38
32
9
8
6
4
3
3
2
1
1
1
1
1
1
1
4
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
67
41
7
6
4
3
2
2

Publications

Image document

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-04940185 v1
Image document

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-04993858 v1
Image document

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-04703242 v1
Image document

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-04742694 v2
Image document

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-04112831 v1
Image document

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-04014339 v1
Image document

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-04281579 v1
Image document

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-04182813 v1
Image document

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-04050544 v1
Image document

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-04281598 v1
Image document

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-04255894 v1
Image document

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 Diarra , Mohammed Guerboub et al.
physica status solidi (b), 2023, ⟨10.1002/pssb.202300209⟩
Article dans une revue hal-04280276 v1
Image document

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-04241123 v2
Image document

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-04227752 v1
Image document

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-03560461 v1
Image document

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-03647487 v1
Image document

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-03782770 v1
Image document

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-03774116 v1
Image document

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-04014336 v1
Image document

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-03688862 v1
Image document

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-03793685 v1
Image document

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-03323181 v1
Image document

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-03134120 v1
Image document

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-03186022 v1
Image document

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-03169059 v1
Image document

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-03336526 v1
Image document

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-02990661 v1
Image document

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-02990565 v1
Image document

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-02990698 v1
Image document

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-02990579 v1
Image document

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-02349413 v1
Image document

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-02990711 v1
Image document

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-03086320 v1
Image document

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-02990687 v1

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-02990676 v1

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-02990647 v1
Image document

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-02312816 v1
Image document

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-02990773 v1

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-02991707 v1
Image document

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-02349474 v1
Image document

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-02990801 v1

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-02990797 v1
Image document

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-02312708 v1
Image document

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-02312769 v1

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-02991524 v1

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-01898345 v1
Image document

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-02128447 v1

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-02990765 v1

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-02349404 v1

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-02991595 v1
Image document

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-02349387 v1

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-02991638 v1

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-02349398 v1
Image document

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-02991608 v1
Image document

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⟩
Article dans une revue hal-02349381 v1

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-02991616 v1
Image document

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-02349383 v1
Image document

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-01624542 v1
Image document

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-02349392 v1
Image document

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-02991540 v1
Image document

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-02991570 v1
Image document

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-02991545 v1

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-02991651 v1

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-02991646 v1

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-02991662 v1
Image document

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-02349375 v1

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-02349319 v1

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-02991720 v1
Image document

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⟩
Article dans une revue hal-02991746 v1
Image document

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⟩
Article dans une revue hal-01861419 v1

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⟩
Article dans une revue hal-01236438 v1

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-02991727 v1

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-02991735 v1

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-02991722 v1

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-02991762 v1

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-02015071 v1

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⟩
Article dans une revue hal-01093430 v1

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-02991766 v1

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 in2p3-01010812 v1
Image document

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-02991778 v1

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-02991753 v1

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⟩
Article dans une revue hal-01896211 v1

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-02996114 v1

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-02996090 v1

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-02996107 v1

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-02996098 v1

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-02996117 v1

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-02996112 v1
Image document

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-00919956 v1

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-02996143 v1

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-02996128 v1

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-02996148 v1

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-02996134 v1

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-00783405 v1

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-04686229 v1

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-04652058 v1

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-02996123 v1

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-00544491 v1

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-04986329 v1

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.
International Workshop on Advanced Ceramics, 9th edition, IRCER, Sep 2023, Limoges, France
Communication dans un congrès hal-05002854 v1

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-05002870 v1

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-05002885 v1

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-04986321 v1

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-04986366 v1
Image document

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-02994866 v1

Theoretical and experimental studies of magneto-tunnelling in quantum dots

M. Boero , G. Faini , Benoit Jouault , Jp Holder , F. Laruelle et al.
International Conference on Electron Transport in Mesoscopic Systems (ETSM '99), Aug 1999, GOTHENBURG (SWEDEN), France. pp.427-436
Communication dans un congrès hal-00544486 v1

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-02551137 v1
Image document

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-03036655 v1

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-02349370 v1
Image document

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-02991687 v1

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-02991698 v1