|
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.
Article dans une revue
hal-04940185
v1
|
|
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.
Article dans une revue
hal-04993858
v1
|
|
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.
Article dans une revue
hal-04703242
v1
|
|
Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters
Icare Morrot-Woisard
,
Emile Nguyen
,
Nicolas Vukadinovic
,
Mauro Boero
Article dans une revue
hal-04742694
v2
|
|
Enantioselective amino acid interactions in solution
Natsuki Watanabe
,
Mitsuo Shoji
,
Koichi Miyagawa
,
Yuta Hori
,
Mauro Boero
et al.
Article dans une revue
hal-04112831
v1
|
|
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.
Article dans une revue
hal-04014339
v1
|
|
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.
Article dans une revue
(data paper)
hal-04281579
v1
|
|
Organocatalytic‐racemization reaction elucidation of aspartic acid by density functional theory
Natsuki Watanabe
,
Yuta Hori
,
Mitsuo Shoji
,
Mauro Boero
,
Yasuteru Shigeta
Article dans une revue
hal-04182813
v1
|
|
Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids
Mitsuo Shoji
,
Yuya Kitazawa
,
Akimasa Sato
,
Natsuki Watanabe
,
Mauro Boero
et al.
Article dans une revue
hal-04050544
v1
|
|
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.
Article dans une revue
hal-04281598
v1
|
|
Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics
Cheick Oumar Diarra
,
Mauro Boero
,
Emilie Steveler
,
Thomas Heiser
,
Évelyne Martin
Article dans une revue
hal-04255894
v1
|
|
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.
Article dans une revue
hal-04280276
v1
|
|
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.
Article dans une revue
hal-04241123
v2
|
|
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.
Article dans une revue
hal-04227752
v1
|
|
Thermal conductivity of amorphous SiO2 by first-principles molecular dynamics
Evelyne Martin
,
Guido Ori
,
Thuy-Quynh Duong
,
Carlo Massobrio
,
Mauro Boero
Article dans une revue
hal-03560461
v1
|
|
Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
Kana Ishisone
,
Guido Ori
,
Mauro Boero
Article dans une revue
hal-03647487
v1
|
|
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.
Article dans une revue
hal-03782770
v1
|
|
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.
Article dans une revue
hal-03774116
v1
|
|
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.
Article dans une revue
hal-04014336
v1
|
|
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
Article dans une revue
hal-03688862
v1
|
|
Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces
Mauro Boero
,
Fumihiro Imoto
,
Atsushi Oshiyama
Article dans une revue
hal-03793685
v1
|
|
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
Article dans une revue
hal-03323181
v1
|
|
How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations
Fabio Pietrucci
,
Mauro Boero
,
Wanda Andreoni
Article dans une revue
hal-03134120
v1
|
|
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.
Article dans une revue
hal-03186022
v1
|
|
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.
Article dans une revue
hal-03169059
v1
|
|
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
Article dans une revue
hal-03336526
v1
|
|
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
Article dans une revue
hal-02990661
v1
|
|
Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics
Thuy-Quynh Duong
,
Carlo Massobrio
,
Guido Ori
,
Mauro Boero
,
Évelyne Martin
Article dans une revue
hal-02990565
v1
|
|
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
Article dans une revue
hal-02990698
v1
|
|
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
Article dans une revue
hal-02990579
v1
|
|
Chalcogenide glasses for innovation in applied science: fundamental issues and new insights
Carlo Massobrio
,
Assil Bouzid
,
Mauro Boero
,
Guido Ori
,
Évelyne Martin
et al.
Article dans une revue
hal-02349413
v1
|
|
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.
Article dans une revue
hal-02990711
v1
|
|
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.
Article dans une revue
hal-03086320
v1
|
|
Reaction mechanism of N -cyclopropylglycine oxidation by monomeric sarcosine oxidase
Mitsuo Shoji
,
Yukihiro Abe
,
Mauro Boero
,
Yasuteru Shigeta
,
Yoshiaki Nishiya
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
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.
Article dans une revue
hal-02990647
v1
|
|
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
Article dans une revue
hal-02312816
v1
|
|
Hydrogen storage mechanism and diffusion in metal–organic frameworks
Kenichi Koizumi
,
Katsuyuki Nobusada
,
Mauro Boero
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.
Article dans une revue
hal-02991707
v1
|
|
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.
Article dans une revue
hal-02349474
v1
|
|
Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower
Rouzhaji Tuerhong
,
Mauro Boero
,
Jean-Pierre Bucher
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.
Article dans une revue
hal-02990797
v1
|
|
Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides
Carlo Massobrio
,
Évelyne Martin
,
Ziyad Chaker
,
Mauro Boero
,
Assil Bouzid
et al.
Article dans une revue
hal-02312708
v1
|
|
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.
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.
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.
Article dans une revue
hal-01898345
v1
|
|
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.
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.
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.
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
Article dans une revue
hal-02991595
v1
|
|
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
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
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
Article dans une revue
hal-02349398
v1
|
|
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
Article dans une revue
hal-02991608
v1
|
|
Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics
Assil Bouzid
,
Hayat Zaoui
,
Pier Luca Palla
,
Guido Ori
,
Mauro Boero
et al.
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
Article dans une revue
hal-02991616
v1
|
|
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
Article dans une revue
hal-02349383
v1
|
|
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.
Article dans une revue
hal-01624542
v1
|
|
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
Article dans une revue
hal-02349392
v1
|
|
Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions
Guo-Liang Chai
,
Mauro Boero
,
Zhufeng Hou
,
Kiyoyuki Terakura
,
Wendan Cheng
Article dans une revue
hal-02991540
v1
|
|
How seaweeds release the excess energy from sunlight to surrounding sea water
Kenichi Koizumi
,
Makoto Hatakeyama
,
Mauro Boero
,
Katsuyuki Nobusada
,
Hirokazu Hori
et al.
Article dans une revue
hal-02991570
v1
|
|
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
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
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
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
Article dans une revue
istex
hal-02991662
v1
|
|
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.
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
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
Article dans une revue
hal-02991720
v1
|
|
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.
Article dans une revue
hal-02991746
v1
|
|
First-principles study of the atomic structure of glassy Ga10Ge15Te75
Ziyad Chaker
,
Guido Ori
,
Mauro Boero
,
Carlo Massobrio
,
Eric Furet
et al.
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.
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
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
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
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
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
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.
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
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
Article dans une revue
in2p3-01010812
v1
|
|
Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds
Katsumasa Kamiya
,
Takeshi Baba
,
Mauro Boero
,
Toru Matsui
,
Seiji Negoro
et al.
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
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.
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
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
Article dans une revue
istex
hal-02996090
v1
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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
Article dans une revue
hal-02996107
v1
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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.
Article dans une revue
hal-02996098
v1
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Stability of Ge12C48 and Ge20C40 heterofullerenes: A first principles molecular dynamics study
Carlo Massobrio
,
Duval Mbongo Djimbi
,
Masahiko Matsubara
,
Roberto Scipioni
,
Mauro Boero
Article dans une revue
hal-02996117
v1
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The structure of liquid GeSe revisited: A first principles molecular dynamics study
Sébastien Le Roux
,
Assil Bouzid
,
Mauro Boero
,
Carlo Massobrio
Article dans une revue
hal-02996112
v1
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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.
Article dans une revue
hal-00919956
v1
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Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers
Kenichi Koizumi
,
Mauro Boero
,
Yasuteru Shigeta
,
Atsushi Oshiyama
Article dans une revue
hal-02996143
v1
|
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Structural properties of glassy Ge 2 Se 3 from first-principles molecular dynamics
Sébastien Le Roux
,
Assil Bouzid
,
Mauro Boero
,
Carlo Massobrio
Article dans une revue
hal-02996128
v1
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First principles investigation of the atomic structure and magnetic properties of copper hydroxide acetate
Fan Yang
,
Mauro Boero
,
Pierre Rabu
,
Carlo Massobrio
Article dans une revue
hal-02996148
v1
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Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb + and Cs +
Takashi Ikeda
,
Mauro Boero
Article dans une revue
hal-02996134
v1
|
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Interacting Lewis-X carbohydrates in condensed phase : a first-principles molecular dynamics study
R. Zucca
,
M. Boero
,
C. Massobrio
,
C. Molteni
,
F. Cleri
Article dans une revue
hal-00783405
v1
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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.
Article dans une revue
hal-04686229
v1
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Angular rigidity in tetrahedral network glasses with changing composition
M Bauchy
,
M Micoulaut
,
M Celino
,
Sébastien Le Roux
,
Mauro Boero
et al.
Article dans une revue
hal-04652058
v1
|
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Tantalum-fullerene clusters: A first-principles study of static properties and dynamical behavior
Lavanya Ramaniah
,
Mauro Boero
,
Mohini Laghate
Article dans une revue
hal-02996123
v1
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Magnetotransport theory in quantum dots: 3D-0D and 2D-0D tunneling and angular momentum selection rules
Benoit Jouault
,
M. Boero
,
G. Faini
,
Jc Inkson
Article dans une revue
hal-00544491
v1
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