Within the Materials Science Atomic-scale Modeling Team (first-principles) molecular dynamics within the framework of density functional theory is applied aiming to a true (quantitative) predictive power of structure, dynamics, electronic or magnetic properties for:

– Disordered chalcogenides with particular focus to their surfaces

–Transition metal oxide-based nanoparticles and glasses

– Hybrid interfaces and hybrid materials

From December 2014 CNRS Researcher at the Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS)
2012-2014 Post-doctoral Researcher at the Multiscale Materials for Energy and Environment international CNRS-MIT joint unit located at Massachusetts Institute of Technology (Cambridge, US) focused on “Atomic-scale simulations of nanoporous chalcogenides for adsorption and gas separation”
2012-2013 Post-doctoral Researcher at the MACS Lab at the Institut Charles Gerhardt (Montpellier, France) focused on “Atomic-scale simulations of hybrid materials made up of ionic liquids confined in porous chalcogenides”
2010-2011 Post-doctoral Researcher at the Dept. of Engineering of Materials and Environment of the University of Modena and Reggio Emilia (Modena, Italy)  focused on “Set up of Experimental and Computational approaches to study and design materials of application interest“

2007-2009 : Ph.D. degree in Multiscale Modeling, Computational Simulations and Characterization in Material and Life Sciences (University of Modena and Reggio Emilia, Italy) on “Experimental and Computational Approaches towards Functional Glass- and Clay-based Materials” Svs: C. Siligardi and M. Montorsi
2008 : Ph.D. visiting Researcher at the Dept. of Materials Engineering of Imperial College through the, EU funded Network of Excellence-Knowledge based Multifunctional Materials (NoE-KMM) focused on the “Synthesis and characterization of multiwalled carbon nanotubes/glass-ceramics nanocomposites“Sv: A.R. Boccaccini
2004-2006 : M.Sc. degree in Industrial Chemistry (University of Bologna, Italy).
2001-2004 : B.Sc. degree in Industrial Chemistry (University of Bologna, Italy).

– Project MEDIA sponsored via the Seed Money program of the European Campus (Eucor): “Advanced Modelling of Hybrid Interfaces towards Innovative Technologies” (total ~48 k€ Partner; Coordinator: IPCMS; Partners: UniFREI, Fraunhofer IWM and UniBAS ) [2018-2019] website

– Project HARWEST sponsored by the Fédération de Recherche Matériaux et Nanosciences Alsace/Région Grand Est (FRMNA): “Hybrid vAn deR Waals hEteroSTructures for (opto)electronics” (total ~100 k€ Partner; Coord. E.Orgiu (ISIS, UMR 7006, Strasbourg)) [2016-2018]

– Project Idex sponsored by the University of Strasbourg program “Investissements d’Avenir” managed by the French National Research Agency:  “Structural and electronic properties of NPs: an atomic scale approach” (total ~80 k€ Solo Coord.) [2015-2016]

March 2020 Finally out the book edited within Springer Series in Materials Science together with E. Levchenko and Y. Dappe
“Theory and Simulation in Physics for Materials Applications:
Cutting-Edge Techniques in Theoretical and Computational Materials Science“

February 2020 Within the ANR project SIRENA in collaboration with E. Martin group, new paper published in Comput. Mater. Sci.
“Heat transport in disordered network forming materials: Size effects and existence of propagative modes”
T.Q. Dong et al.

January 2020 We are delighted to welcome Mohammed Guerboub as new PhD student in the group with a project within the QUSTEC initiative!

November 2020 New Topical Review published in J. Phys. D: Appl. Phys.
“Chalcogenide glasses for innovation in applied science: fundamental issues and new insights”
Carlo Massobrio et al.

October 2020 We are delighted to welcome Irene B. A. Essomba as new PhD student in the group with a project within the Idex International programme of the University of Strasbourg and the Qmat initiative!

– E. Orgiu (ISIS-UMR 7006: Strasbourg, France; INRS-EMT: Montreal, Canada)
– D. Gentili (ISMN-CNR: Bologna, Italy)
– B. Coasne (LiPhy: Grenoble, France)
– A. Saul (CINaM: Marseille, France)
– A. Bouzid (EPFL: Lausanne, Switzerland)
– M. Montorsi (DISMI-UniMORE, Italy)
– C. Siligardi (IngMO-UniMORE, Italy)

2020
[43] “Heat transport in disordered network forming materials: Size effects and existence of propagative modes”
TQ Duong, C Massobrio, M Boero, G Ori, E Martin
Comput. Mater. Sci. 177, 109607 2020

[42] “Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics”
C Massobrio, M Boero, S Le Roux, G Ori, A Bouzid, E Martin
in Theory and Simulation in Physics for Materials Applications. Springer Series in Materials Science 296, 3-21 2020

[41] “Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels”
I Berenger Amiehe Essomba, C Massobrio, M Boero, G Ori
in Theory and Simulation in Physics for Materials Applications. Springer Series in Materials Science 296, 23-37 2020

[40] “Chalcogenide glasses for innovation in applied science: fundamental issues and new insights”
C Massobrio, A Bouzid, M Boero, G Ori, E Martin, S Le Roux
J. Phys. D: App. Phys. 53, 033002 2020

2019
[39] “Thermal conductivity and transport modes in glassy by first-principles molecular dynamics”
TQ Duong, C Massobrio, G Ori, M Boero, E Martin
Phys. Rev. Mater. 3, 105401 1 2019

[38] “Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials”
G Ori, A Bouzid, E Martin, C Massobrio, S Le Roux, M Boero
Solid State Sci. 95, 105925 2019

2018

[37] “Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides”
GO C Massobrio, E Martin, Z Chaker, M Boero, A Bouzid, S Le Roux
Front. Mater. 5, 1-5 5 2018

[36] “The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4”
Z Chaker, G Ori, C Tugene, S Le Roux, M Boero, C Massobrio, E Martin, …
J. Non. Cryst. Solids 499, 167-172 4 2018

[35] “The structure and dipolar properties of CO2 adsorbed in a porous glassy chalcogel: Insights from first-principles molecular dynamics”
Z Chaker, A Bouzid, B Coasne, C Massobrio, M Boero, G Ori
J. Non. Cryst. Solids 498, 288-293 3 2018

[34] “Evaluating the Critical Roles of Precursor Nature and Water Content When Tailoring Magnetic Nanoparticles for Specific Applications”
G Cotin, C Kiefer, F Perton, M Boero, B Özdamar, A Bouzid, G Ori, …
ACS Applied Nano Mater. 1, 4306-4316 5 2018

[33] “On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4”
E Martin, PL Palla, F Cleri, A Bouzid, G Ori, S Le Roux, M Boero, …
J. Non. Cryst. Solids 498, 190-193 2018

[32] “Organo-modified bentonite for gentamicin topical application: interlayer structure and in vivo skin permeation”
V. Iannucelli, E. Maretti, A. Bellini, D. Malferrari, G. Ori, M. Montorsi, M. Bondi, E. Truzzi, E.G. Leo
Appl. Clay Sci. 158, 158-168 4 2018

[31] “First-principles study of the atomic structure of glassy Ga10Ge15Te75“
Z. Chaker, G. Ori, M. Boero, C. Massobrio, A. Bouzid
J. Non. Cryst. Solids 498, 338-344 2018

[30] First-principles study of dissociation processes for the synthesis of Fe and Co oxide nanoparticles
B. Özdamar, A. Bouzid, G. Ori, C. Massobrio, and M. Boero
J. Chem. Theory Comput. 14, 225-235 2018

2017
[29] Atomic-scale structure of glassy Ge2Sb2Te5 phase change material: a quantitative assessment via first-principles molecular dynamics
A. Bouzid, G. Ori, M. Boero, E. Lampin, C. Massobrio
Phys. Rev. B accepted 2017

[28] Layered Simple Hydroxides Functionalized by Fluorene-Phosphonic Acids: Synthesis, Interface Theoretical Insights, and Magnetoelectric Effect
Q. Evreard, Z. Chaker, M. Roger, C.M. Sevrain, E. Delahaye, M. Gallart, P. Gilliot, C. Leuvrey, J.-M. Rueff, P. Rabu, C. Massobrio, M. Boero, A. Pautrat, P.-A. Jaffres, G. Ori, G. Rogez
Adv. Funct. Mater., 10.1002/adfm.201703576 2017

[27] Cooperative and reversible anisotropic assembly of gold nanoparticles by modulation of non-covalent interparticle interactions
D. Gentili, G. Ori, L. Ortolani, V. Morandi, M. Cavallini
ChemNanoMat, 10.1002/cnma.201700212 2017

[26] Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: the  case of liquid GeSe2
E. Lampin, A. Bouzid, G. Ori, M. Boero, C. Massobrio
J. Chem. Phys. 147, 044504 2017

[25] The role of 2D/3D spin polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics
Z. Chaker, G. Ori, M. Boero, C. Massobrio
Beilstein J. Nanotech. 8, 857-860 2017

[24] Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics
A. Bouzid, H. Zaoui, P.L. Palla, G. Ori, M. Boero, C. Massobrio, F. Cleri, E. Lampin
Phys. Chem. Chem. Phys. 19, 9729-9732 2017

2016

[23] Nanoporous chalcogenides for adsorption and gas separation
G. Ori, C. Massobrio, A. Pradel, M. Ribes, B. Coasne
Phys. Chem. Chem. Phys. 18, 13449-13458 2016

[22] Pressure-induced structural changes in the network-forming isostatic glass GeSe4: An investigation by neutron diffraction and first-principles molecular dynamics
A. Bouzid, K.J. Pizzey, A. Zeidler, G. Ori, M. Boero, C. Massobrio, S. Klotz, H.E. Fischer, C.L. Bull, P.S. Salmon
Physical Review B 93, 014202 7 2016

2015

[21] Role of the van der Waals interactions and impact of the exchange-correlation functional in determining the structure of glassy GeTe4
A. Bouzid, C. Massobrio, M. Boero, G. Ori, K. Sykina, E. Furet
Phys. Rev. B 92, 134208 3 2015

[20] Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study
A Bouzid, S Le Roux, G Ori, M Boero, C Massobrio
J. Chem. Phys. 143, 034504 7 2015

[19] Structure and Dynamics of Ionic Liquids Confined in Amorphous Porous Chalcogenides
G Ori, C Massobrio, A Pradel, M Ribes, B Coasne
Langmuir 31, 6742-6751 5 2015

[18] First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements
A Bouzid, S Le Roux, G Ori, C Tugène, M Boero, C Massobrio
Molecular Dynamics Simulations of Disordered Materials, 313-344 2015

[17] Molecular Modeling of Glassy Surfaces
G Ori, C Massobrio, A Bouzid, B Coasne
Molecular Dynamics Simulations of Disordered Materials, 345-365 2015

[16] Comparison of Precipitated Calcium Carbonate/Polylactic Acid and Halloysite/Polylactic Acid nanocomposites
X Shi, G Zhang, C Siligardi, G Ori, A Lazzeri
J. of Nanomaterials 2015, 1-11 3 2015

2014

[15] Surface of glassy GeS 2: A model based on a first-principles approach
G Ori, C Massobrio, A Bouzid, M Boero, B Coasne
Phys. Rev. B 90, 045423 4 2014

[14] Surface Properties of Amorphous Nanoporous GeS2
G Ori, M Celino, C Massobrio, B Coasne
Nanotech – CleanTech Nanotechnology 2014: Electronics, Manufacturing  2014

[13] Hybrid Materials made up of Ionic Liquids Confined in Porous Silica and Chalcogenide
G Ori, F Villemot, L Viau, A Vioux, C Massobrio, B Coasne
Nanotech / Nanotechnology 2014: Graphene, CNTs, Particles, Films 2014

[12] Molecular Dynamics simulation of amorphous HfO2 for Resistive RAM applications
G Broglia, G Ori, L Larcher, M Montorsi
Modelling and Simulation in Materials Science and Engineering 22, 065006 5 2014

[11] (Invited) Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric–isothermal ensemble (+ cover)
G Ori, F Villemot, L Viau, A Vioux, B Coasne
Mol. Phys. 112, 1350-1361 23 2014

2013

[10] First-principles molecular dynamics study of glassy GeS 2: Atomic structure and bonding properties
M Celino, S Le Roux, G Ori, B Coasne, A Bouzid, M Boero, C Massobrio
Phys. Rev. B 88, 174201 15 2013

2012

[9] Immobilization of monolayer protected lipophilic gold nanorods on a glass surface
G Ori, D Gentili, M Cavallini, MC Franchini, M Zapparoli, M Montorsi, etal
Nanotechnology 23, 055605 4 2012

2011

[8] Click chemistry for the assembly of gold nanorods and silver nanoparticles
E Locatelli, G Ori, M Fournelle, R Lemor, M Montorsi, M Comes Franchini
Chem.–A Eur. J. 17 (33), 9052-9056 18 2011

[7] Insight into the structure of vanadium containing glasses: a molecular dynamics study
G Ori, M Montorsi, A Pedone, C Siligardi
J. Non-Cryst. Solids 357, 2571-2579 13 2011

[6] Flame retardant SBS-clay nanocomposites
M Comes-Franchini, M Messori, G Ori, C Siligardi
Themally Stable and Flame Retardant Polymer Nanocomposites, 360-378 2011

[5] Comprehensive physical modeling of forming and switching operations in HfO2 RRAM devices
L Vandelli, A Padovani, L Larcher, G Broglia, G Ori, M Montorsi, etal
2011 International Electron Devices Meeting 43 2011

2010

[4] Structural Characterization of Erbium containing Glasses by using Molecular Dynamics Simulation
M Montorsi, G Ori, C Siligardi
Erbium: Compounds, Production and Applications, ISBN: 978-1-61728-440-3 2010

[3] Microstructural characterisation and electrical properties of multiwalled carbon nanotubes/glass-ceramic nanocomposites
R Giovanardi, M Montorsi, G Ori, J Cho, T Subhani, AR Boccaccini, …
J. Mater. Chem. 20, 308-313 4 2010

2009

[2] Double phase transfer of gold nanorods for surface functionalization and entrapment into PEG-based nanocarriers
D Gentili, G Ori, MC Franchini
Chem. Commun., 5874-5876 30 2009

2008

[1] Bentonite-based organoclays as innovative flame retardants agents for SBS copolymer
MC Franchini, P Fabbri, A Frache, G Ori, M Messori, C Siligardi, A Ricci
J. Nanosci. and Nanotech. 8, 6316-6324 7 2008