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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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-02312816v1
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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.
Article dans une revue
hal-02312708v1
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Double phase transfer of gold nanorods for surface functionalization and entrapment into PEG-based nanocarriers
Denis Gentili
,
Guido Ori
,
Mauro Comes Franchini
Article dans une revue
istex
hal-02349288v1
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Bentonite-Based Organoclays as Innovative Flame Retardants Agents for SBS Copolymer
M. Comes Franchini
,
P. Fabbri
,
A. Frache
,
Guido Ori
,
M. Messori
,
et al.
Article dans une revue
hal-02349282v1
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Structural characterization of erbium containing glasses by using molecular dynamics simulations
Monia Montorsi
,
Guido Ori
,
Cristina Siligardi
Erbium: Compounds, Production and Applications , 2010
Chapitre d'ouvrage
hal-02349430v1
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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.
Article dans une revue
hal-02349381v1
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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
Article dans une revue
hal-03323181v1
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Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric-isothermal ensemble
Guido Ori
,
François Villemot
,
Lydie Viau
,
André Vioux
,
Benoit Coasne
Article dans une revue
hal-01011049v1
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Click Chemistry for the Assembly of Gold Nanorods and Silver Nanoparticles
Erica Locatelli
,
Guido Ori
,
Marc Fournelle
,
Robert Lemor
,
Monia Montorsi
,
et al.
Article dans une revue
hal-02349302v1
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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
Article dans une revue
hal-03560461v1
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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
Article dans une revue
hal-02990565v1
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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.
Article dans une revue
hal-04014339v1
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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.
Article dans une revue
hal-04281579v1
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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-02349319v1
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First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements
Assil Bouzid
,
Sébastien Le Roux
,
Guido Ori
,
Christine Tugène
,
Mauro Boero
,
et al.
Chapitre d'ouvrage
hal-02349370v1
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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
Article dans une revue
hal-02349387v1
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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.
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.
Article dans une revue
hal-02349413v1
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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.
Article dans une revue
hal-01236438v1
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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
Article dans une revue
hal-02990579v1
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Comprehensive physical modeling of forming and switching operations in HfO2 RRAM devices
L. Vandelli
,
A. Padovani
,
L. Larcher
,
G. Broglia
,
Guido Ori
,
et al.
2011 IEEE International Electron Devices Meeting (IEDM) , Dec 2011, Washington, United States. pp.17.5.1-17.5.4,
⟨10.1109/IEDM.2011.6131574⟩
Communication dans un congrès
hal-02349309v1
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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-02349398v1
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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
Chapitre d'ouvrage
hal-03036655v1
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Molecular Modeling of Glassy Surfaces
Guido Ori
,
Carlo Massobrio
,
Assil Bouzid
,
Benoit Coasne
Chapitre d'ouvrage
hal-02349331v1
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Cooperative and Reversible Anisotropic Assembly of Gold Nanoparticles by Modulation of Noncovalent Interparticle Interactions
Denis Gentili
,
Guido Ori
,
Luca Ortolani
,
Vittorio Morandi
,
Massimiliano Cavallini
Article dans une revue
hal-02349394v1
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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.
Article dans une revue
hal-03186022v1
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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.
Article dans une revue
hal-02312769v1
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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.
Article dans une revue
hal-03169059v1
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Immobilization of monolayer protected lipophilic gold nanorods on a glass surface
Guido Ori
,
Denis Gentili
,
Massimiliano Cavallini
,
Mauro Comes Franchini
,
Mauro Zapparoli
,
et al.
Article dans une revue
hal-02349314v1
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