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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

Double phase transfer of gold nanorods for surface functionalization and entrapment into PEG-based nanocarriers

 Denis Gentili , Guido Ori , Mauro Comes Franchini
Chemical Communications, 2009, 39, pp.5874. ⟨10.1039/b911582j⟩
Article dans une revue istex hal-02349288v1
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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
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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
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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

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

First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles

 Burak Özdamar , Assil Bouzid , Guido Ori , Carlo Massobrio , Mauro Boero
Journal of Chemical Theory and Computation, 2017, 14 (1), pp.225-235. ⟨10.1021/acs.jctc.7b00869⟩
Article dans une revue hal-02349398v1
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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

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-01236438v1
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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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Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics

 Thuy-Quynh Duong , Carlo Massobrio , Guido Ori , Mauro Boero , Évelyne Martin
Journal of Chemical Physics, 2020, 153 (7), pp.074704. ⟨10.1063/5.0014232⟩
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.
Journal of Chemical Physics, 2023, 158, ⟨10.1063/5.0139590⟩
Article dans une revue hal-04014339v1
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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
Journal of Chemical Physics, 2017, 147 (4), pp.044504. ⟨10.1063/1.4986166⟩
Article dans une revue hal-02349387v1
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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 hal-04281579v1

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
Journal of Chemical Physics, 2015, 143 (3), pp.034504. ⟨10.1063/1.4926830⟩
Article dans une revue hal-02349319v1

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

Bentonite-Based Organoclays as Innovative Flame Retardants Agents for SBS Copolymer

 M. Comes Franchini , P. Fabbri , A. Frache , Guido Ori , M. Messori , et al.
Journal of Nanoscience and Nanotechnology, 2008, 8 (12), pp.6316-6324. ⟨10.1166/jnn.2008.379⟩
Article dans une revue hal-02349282v1

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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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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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-02349381v1

Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric-isothermal ensemble

 Guido Ori , François Villemot , Lydie Viau , André Vioux , Benoit Coasne
Molecular Physics, 2014, 112 (9-10), pp.1350-1361. ⟨10.1080/00268976.2014.902138⟩
Article dans une revue hal-01011049v1

Click Chemistry for the Assembly of Gold Nanorods and Silver Nanoparticles

 Erica Locatelli , Guido Ori , Marc Fournelle , Robert Lemor , Monia Montorsi , et al.
Chemistry - A European Journal, 2011, 17 (33), pp.9052-9056. ⟨10.1002/chem.201101027⟩
Article dans une revue hal-02349302v1

Immobilization of monolayer protected lipophilic gold nanorods on a glass surface

 Guido Ori , Denis Gentili , Massimiliano Cavallini , Mauro Comes Franchini , Mauro Zapparoli , et al.
Nanotechnology, 2012, 23 (5), pp.055605. ⟨10.1088/0957-4484/23/5/055605⟩
Article dans une revue hal-02349314v1

Molecular dynamics simulation of amorphous HfO 2 for resistive RAM applications

 G Broglia , Guido Ori , L. Larcher , M Montorsi
Modelling and Simulation in Materials Science and Engineering, 2014, 22 (6), pp.065006. ⟨10.1088/0965-0393/22/6/065006⟩
Article dans une revue hal-02349315v1

Comparison of Precipitated Calcium Carbonate/Polylactic Acid and Halloysite/Polylactic Acid Nanocomposites

 Xuetao Shi , Guangcheng Zhang , Cristina Siligardi , Guido Ori , Andrea Lazzeri
Journal of Nanomaterials, 2015, 2015, pp.1-11. ⟨10.1155/2015/905210⟩
Article dans une revue hal-02349372v1

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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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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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
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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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