Electron density analysis of the layered antiferromagnetic compound Cu_2 (OH)_3 NO_3 : relationship with the magnetic interaction mechanism
S. Pillet
,
M. Souhassou
,
C. Lecomte
,
P. Rabu
,
M. Drillon
,
et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015) , 2006, 73, pp.115116
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hal-00089604v1
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First-principles calculations applied to molecular magnetism
J. Kortus
,
C. Massobrio
,
M. Drillon
J. Comput. Theor. Nanos. , 2006, 3, pp.11-27
Article dans une revue
hal-00211466v1
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Electron density analysis of the layered antiferromagnetic compound Cu2 (OH)3 NO3 : Relationship with the magnetic interaction mechanism
S. Pillet
,
M. Souhassou
,
C. Lecomte
,
P. Rabu
,
M. Drillon
,
et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015) , 2006, 73, pp.115116/1-12
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hal-00211505v1
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Density-driven defect-mediated network collapse of GeSe 2 glass
Kamil Wezka
,
Assil Bouzid
,
Keiron J. Pizzey
,
Philip S. Salmon
,
Anita Zeidler
,
et al.
Article dans une revue
hal-01093430v1
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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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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-02991753v1
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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-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
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.
Article dans une revue
hal-01624542v1
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Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: the prototypical case of Cu2 (OH)3 NO3
E. Ruiz
,
M. Llunell
,
J. Cano
,
P. Rabu
,
M. Drillon
,
et al.
Journal of Physical Chemistry B , 2006, 110, pp.115-118
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hal-00211522v1
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Charge effects in silicon-doped heterofullerenes
M. Matsubara
,
C. Massobrio
Appl. Phys. A , 2007, 86, pp.289-292
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hal-00212171v1
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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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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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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-02015071v1
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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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Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems
C. Massobrio
,
A. Pasquarello
Physical Review B: Condensed Matter and Materials Physics (1998-2015) , 2007, 75, pp.014206/1-4
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hal-00212169v1
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Structural properties of amorphous GeSe2
Carlo Massobrio
,
Alfredo Pasquarello
Article dans une revue
hal-00194491v1
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Network connectivity and extended Se chains in the atomic structure of glassy GeSe4
Kateryna Sykina
,
Eric Furet
,
Bruno Bureau
,
Sébastien Le Roux
,
Carlo Massobrio
Article dans une revue
istex
hal-00753712v1
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MOLECULAR DYNAMICS STUDY OF AMORPHIZATION INDUCED BY CHEMICAL DISORDER IN CRYSTALLINE NiZr2
C. Massobrio
Article dans une revue
istex
jpa-00230766v1
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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-02996148v1
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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.
Article dans une revue
hal-02349375v1
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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.
Article dans une revue
hal-02349474v1
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Diffusion in Ni–Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling
Andreas Kromik
,
Elena V. Levchenko
,
Carlo Massobrio
,
Alexander V. Evteev
Article dans une revue
hal-03409737v1
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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-00919956v1
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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 Diarra
,
Mohammed Guerboub
,
et al.
Article dans une revue
hal-04280276v1
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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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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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Role of defective icosahedra in undercooled copper
Massimo Celino
,
Vittorio Rosato
,
Andrea Di Cicco
,
Angela Trapananti
,
Carlo Massobrio
Article dans une revue
hal-00200710v1
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Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches
Eliseo Ruiz
,
Antonio Rodríguez-Fortea
,
Javier Tercero
,
Thomas Cauchy
,
Carlo Massobrio
Article dans une revue
hal-02644823v1
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