Simona Ispas

Documents

Affiliations actuelles

Laboratoire Charles Coulomb (L2C)
Axe Physique Théorique (L2C) (PTH)

Identifiants chercheurs

Publications

Elaboration of a neural-network interatomic potential for silica glass and melt

Salomé Trillot , Julien Lam , Simona Ispas , Akshay Krishna Ammothum Kandy , Mark Tuckerman et al.

Computational Materials Science, 2024, 236, pp.112848. ⟨10.1016/j.commatsci.2024.112848⟩

Article dans une revue hal-04489381v1

Surface properties of alkali silicate glasses: Influence of the modifiers

Zhen Zhang , Simona Ispas , Walter Kob

The Journal of Chemical Physics, 2023, 158 (24), pp.244504. ⟨10.1063/5.0155497⟩

Article dans une revue hal-04856797v1

Fracture of silicate glasses: Micro-cavities and correlations between atomic-level properties

Zhen Zhang , Simona Ispas , Walter Kob

Physical Review Materials, 2022, 6, pp.085601. ⟨10.1103/PhysRevMaterials.6.085601⟩

Article dans une revue hal-03877410v1

Origin of the non-linear elastic behavior of silicate glasses

Zhen Zhang , Simona Ispas , Walter Kob

Acta Materialia, 2022, 231, pp.117855. ⟨10.1016/j.actamat.2022.117855⟩

Article dans une revue hal-03690843v1

Roughness and Scaling Properties of Oxide Glass Surfaces at the Nanoscale

Zhen Zhang , Simona Ispas , Walter Kob

Physical Review Letters, 2021, 126 (6), pp.066101. ⟨10.1103/PhysRevLett.126.066101⟩

Article dans une revue hal-03142410v1

First-principles study of the surface of silica and sodium silicate glasses

Zhen Zhang , Simona Ispas , Walter Kob

Physical Review B, 2021, 103, pp.184201. ⟨10.1103/PhysRevB.103.184201⟩

Article dans une revue hal-03223925v1

Percolation transitions in compressed SiO2 glasses

Anwar Hasmy , Simona Ispas , Bernard Hehlen

Nature, 2021, 599 (7883), pp.62-66. ⟨10.1038/s41586-021-03918-0⟩

Article dans une revue hal-04856778v1

New interaction potentials for alkaline earth silicate and borate glasses

Yueh-Ting Shih , Siddharth Sundararaman , Simona Ispas , Liping Huang

Journal of Non-Crystalline Solids, 2021, 565, pp.120853. ⟨10.1016/j.jnoncrysol.2021.120853⟩

Article dans une revue hal-03323812v1

The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses

Zhen Zhang , Simona Ispas , Walter Kob

Journal of Non-Crystalline Solids, 2020, 532, pp.119895. ⟨10.1016/j.jnoncrysol.2020.119895⟩

Article dans une revue hal-02563236v1

New interaction potentials for borate glasses with mixed network formers

Siddharth Sundararaman , L. Huang , Simona Ispas , Walter Kob

The Journal of Chemical Physics, 2020, 152, pp.104501. ⟨10.1063/1.5142605⟩

Article dans une revue hal-02563181v1

Structure and vibrational properties of sodium silicate glass surfaces

Zhen Zhang , Simona Ispas , Walter Kob

The Journal of Chemical Physics, 2020, 153, pp.124503. ⟨10.1063/5.0019514⟩

Article dans une revue hal-02986296v1

Vibrational properties of sodosilicate glasses from first-principles calculations

Dimitrios Kilymis , Simona Ispas , Bernard Hehlen , S. Peuget , Jean-Marc Delaye

Physical Review B, 2019, 99, pp.054209. ⟨10.1103/PhysRevB.99.054209⟩

Article dans une revue hal-02043157v1

Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO 2 : Implications for Ag + Release

Hilal Balout , Nathalie Tarrat , Joël Puibasset , Simona Ispas , Caroline Bonafos et al.

ACS Applied Nano Materials, 2019, 2 (8), pp.5179-5189. ⟨10.1021/acsanm.9b01049⟩

Article dans une revue hal-02381450v1

New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

Siddharth Sundararaman , Liping Huang , Simona Ispas , Walter Kob

The Journal of Chemical Physics, 2019, 150, pp.154505. ⟨10.1063/1.5079663⟩

Article dans une revue hal-02121330v1

New optimization scheme to obtain interaction potentials for oxide glasses

Siddharth Sundararaman , Liping Huang , Simona Ispas , Walter Kob

The Journal of Chemical Physics, 2018, 148, pp.194504. ⟨10.1063/1.5023707⟩

Article dans une revue hal-01806569v1

Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects

Stéphanie Halbert , Simona Ispas , Christophe Raynaud , Odile Eisenstein

New Journal of Chemistry, 2017, 42 (2), pp.1356 - 1367. ⟨10.1039/C7NJ03922K⟩

Article dans une revue hal-01689194v1

Bimodal distribution of Si-O-Si angles in sodo-silicate glasses

Bernard Hehlen , D. R. Neuville , Dimitrios Kilymis , Simona Ispas

Journal of Non-Crystalline Solids, 2017, 469, pp.39-44. ⟨10.1016/j.jnoncrysol.2017.04.009⟩

Article dans une revue hal-01624760v1

Raman spectra of indented pristine and irradiated sodium borosilicate glasses

Dimitrios Kilymis , Annelise Faivre , Thierry Michel , Sylvain Peuget , Jean-Marc Delaye et al.

Journal of Non-Crystalline Solids, 2017, 464, pp.5-13. ⟨10.1016/j.jnoncrysol.2017.03.012⟩

Article dans une revue hal-01562695v1

Density effects on the structure of irradiated sodium borosilicate glass: A molecular dynamics study

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas

Journal of Non-Crystalline Solids, 2016, 432, part B, pp.354. ⟨10.1016/j.jnoncrysol.2015.10.031⟩

Article dans une revue hal-01342738v1

Nanoindentation of the pristine and irradiated forms of a sodium borosilicate glass: Insights from molecular dynamics simulations

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas

The Journal of Chemical Physics, 2016, 145 (4), pp.044505. ⟨10.1063/1.4959118⟩

Article dans une revue hal-01367394v1

Developing empirical potentials from ab initio simulations: The case of amorphous silica

Antoine Carre , Simona Ispas , Jurgen Horbach , Walter Kob

Computational Materials Science, 2016, 124, pp.323-334. ⟨10.1016/j.commatsci.2016.07.041⟩

Article dans une revue hal-01398746v1

First-principles study of a sodium borosilicate glass-former. I. The liquid state

Laurent Pedesseau , Simona Ispas , Walter Kob

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (13), pp.134201. ⟨10.1103/PhysRevB.91.134201⟩

Article dans une revue hal-01139761v1

Behavior of sodium borosilicate glasses under compression using molecular dynamics

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas

The Journal of Chemical Physics, 2015, 143, pp.094503. ⟨10.1063/1.4929785⟩

Article dans une revue hal-01192635v1

First-principles study of a sodium borosilicate glass-former. II. The glass state

Laurent Pedesseau , Simona Ispas , Walter Kob

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (13), pp.134202. ⟨10.1103/PhysRevB.91.134202⟩

Article dans une revue hal-01139763v1

Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations

Frédéric Angeli , Olivier Villain , Sophie Schuller , Simona Ispas , Thibault Charpentier

Geochimica et Cosmochimica Acta, 2011, 75 (9), pp.2453-2469. ⟨10.1016/j.gca.2011.02.003⟩

Article dans une revue istex hal-00628005v1

Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data

S. Ispas , T. Charpentier , F. Mauri , D. R. Neuville

Solid State Sciences, 2010, 12, pp.183-192. ⟨10.1016/j.solidstatesciences.2009.06.033⟩

Article dans une revue istex insu-03605343v1

Water solubility in calcium aluminosilicate glasses investigated by first principles techniques

F. Bouyer , G. Geneste , Simona Ispas , Walter Kob , Patrick Ganster

Journal of Solid State Chemistry, 2010, 183 (12), pp.2786. ⟨10.1016/j.jssc.2010.08.031⟩

Article dans une revue istex hal-00547893v1

New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica

Antoine Carre , Juergen Horbach , Simona Ispas , Walter Kob

EPL - Europhysics Letters, 2008, 82 (1), pp.17001. ⟨10.1209/0295-5075/82/17001⟩

Article dans une revue hal-00364973v1

Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Antoine Carre , Ludovic Berthier , Juergen Horbach , Simona Ispas , Walter Kob

The Journal of Chemical Physics, 2007, 127 (11), pp.114512. ⟨10.1063/1.2777136⟩

Article dans une revue hal-00364974v1

First-Principles Calculation of 17O, 29Si, and 23Na NMR Spectra of Sodium Silicate Crystals and Glasses.

Thibault Charpentier , Simona Ispas , Mickael Profeta , Francesco Mauri , Chris-J. Pickard

Journal of Physical Chemistry B, 2004, 108, pp.4147-4161. ⟨10.1021/jp0367225⟩

Article dans une revue istex hal-00087096v1

Criticality of Amorphous-Amorphous Transitions in Compressed Silica Glasses

Julien Perradin , Simona Ispas , Anwar Hasmy , Bernard Hehlen

Glass & Optical Materials Division Meeting (GOMD 2025), American Ceramic Society, May 2025, Vancouver (BC), Canada

Communication dans un congrès hal-05517641v1

Surface properties of alkali silicate glasses: insights from atomistic simulations

Zhen Zhang , Simona Ispas , Walter Kob

ESG15 – NCM15 - SGT, Jul 2024, Cambridge, United Kingdom

Communication dans un congrès hal-04860157v1

Dynamic fracture of alkali silicate glasses: insights from large scale atomistic simulations

Simona Ispas

MechGlass2024 USTVerre Thematic Day, Jan 2024, Paris, France

Communication dans un congrès hal-04860173v1

Modélisation atomistique de liquides à haute température

Simona Ispas

Journée de prospective sur la physicochimie des liquides à haute température, Nov 2024, Paris, France

Communication dans un congrès hal-04860177v1

Evidence of percolation transitions in silica glass under pressure

Julien Perradin , Simona Ispas , A. Hasmy , B. Hehlen

15th International Conference on the Structure of Non-Crystalline Materials., Jul 2024, Cambridge (Angleterre), United Kingdom

Communication dans un congrès hal-04876552v1

Exploring the atomic scale surface properties of alkali silicate glasses

Zhen Zhang , Simona Ispas , Walter Kob

CECAM Bridging the Atomic-Mesoscale Gap for Complex Interfaces, Sep 2024, Montpellier, France

Communication dans un congrès hal-04860165v1

Influence of the alkali modifier on the surface properties of silicate glasses

Zhen Zhang , Simona Ispas , Walter Kob

DGG-USTV JOINT ANNUAL MEETING, May 2023, Orléans, France

Communication dans un congrès hal-04859718v1

Electronic and vibrational properties of the surface of silica and sodium silicate glasses

Zhen Zhang , Walter Kob , Simona Ispas

GOMD 2022, May 2022, Baltimore, United States

Communication dans un congrès hal-04859503v1

Vibrational signatures of the main structural units in silicate glasses: a first principles study

Simona Ispas , Dimitrios Kilymis , Bernard Hehlen

ICG/GOMD 2019, Jun 2019, Boston (MA), United States

Communication dans un congrès hal-04859413v1

Dangling and stretching motions of network-modifier cations in silicate and borosilicate glasses.

B. Hehlen , Dimitrios Kilymis , Daniel R. Neuville , S. Ispas

Confernce of the International Comission on Glass, Jun 2019, Boston (Massachusetts), United States

Communication dans un congrès hal-04866339v1

Insight into chemical bonding in oxide glasses from first principles calculations

Simona Ispas , Walter Kob

ICG/GOMD 2019, Jun 2019, Boston (MA), United States

Communication dans un congrès hal-04859427v1

Developing interaction potentials for modelling oxide glasses

Siddharth Sundararaman , Liping Huang , Simona Ispas , Walter Kob

15th International Conference on the Physics of Non-Crystalline Solids, Jul 2018, Saint-Malo, France

Communication dans un congrès hal-01937541v1

Developing interaction potentials for modelling oxide glasses

Siddharth Sundararaman , Liping Huang , Simona Ispas , Walter Kob

Réunion Plénière GDR ModMat 2018, Oct 2018, Paris, France

Communication dans un congrès hal-01938424v1

Silica glass under pressure: a view from first principles calculations

Simona Ispas

2018 Glass & Optical Materials Division Annual Meeting, May 2018, San Antonio, United States

Communication dans un congrès hal-01938528v1

Fracture of sodium-silicate glasses: Insights from atomistic computer simulations

Zhen Zhang , Simona Ispas , Walter Kob

15th International Conference on the Physics of Non-Crystalline Solids, Jul 2018, Saint Malo, France

Communication dans un congrès hal-01938548v1

The Structure of Sodo-silicate and Alumino-silicate Glasses Observed by Raman Scattering: Experiments and Numerical Simulations

Bernard Hehlen , Dimitrios Kilymis , Simona Ispas , D. R. Neuville , S. Peuget et al.

International Congress on Glass Annual Meeting 2018 (ICG2018), Sep 2018, Yokohama, Japan

Communication dans un congrès hal-01937944v1

Ab-Initio modeling of vibrational spectra of silicate glasses and decomposition into principal structural components.

Dimitrios Kilymis , Bernard Hehlen , S. Peuget , Jean-Marc Delaye , Simona Ispas

Glass & Optical Material Division, Annual Meeting 2017 (GOMD), May 2017, Waikoloa - Hawaï, United States

Communication dans un congrès hal-01937865v1

Ab initio modelling of multicomponent borosilicate glasses

Simona Ispas

9th International Conference on BORATE GLASSES, CRYSTALS AND MELTS, Jul 2017, Oxford, United Kingdom

Communication dans un congrès hal-01938518v1

Developing empirical potentials from ab initio simulations for modelling silicate glasses

Simona Ispas

Bridging the Scales in Glasses III, Feb 2017, Mainz, Germany

Communication dans un congrès hal-01938497v1

First principles calculation of Raman spectra: relationships between structure and vibrations

Simona Ispas

Glass and Optical Materials Division Annual Meeting 2016, May 2016, Madison, United States

Communication dans un congrès hal-01938487v1

First principles calculations of Raman spectra: relationships between structure and vibrations

Dimitrios Kilymis , Bernard Hehlen , Jean-Marc Delaye , S. Peuget , Simona Ispas

International Conference on Advanced Materials Modelling, Sep 2016, Rennes, France

Communication dans un congrès hal-01939472v1

Raman spectra of binary sodo-silicate glasses from first principles calculations

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas

EWinS 2016, EUSpec Winter School on Core Level Spectroscopies, Feb 2016, Ajdovscina, Slovenia

Communication dans un congrès hal-01939466v1

Deformation of sodium borosilicate glasses under load using Molecular Dynamics simulations

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas

CECAM workshop, Chemical and Structural Transformations in Materials Under Mechanical Load, Sep 2015, Laussane, Switzerland

Communication dans un congrès hal-01939439v1

RAMAN SPECTRA OF SILICA AND BINARY SODO-SILICATE GLASSES FROM FIRST PRINCIPLES CALCULATIONS

Simona Ispas

14th International Conference on the Physics of Non-Crystalline Solids, Sep 2015, Niagara Falls, United States

Communication dans un congrès hal-01938467v1

First-principles modelling of complex silicate glasses

Simona Ispas , Laurent Pedesseau , Anton Homeniuk , Massimiliano Picciani , Walter Kob

Réunion Plénière GDR ModMat, Jan 2015, Lyon, France

Communication dans un congrès hal-01938419v1

A structural fitting approach to develop effective potentials from ab initio simulations of amorphous systems

Antoine Carre , Stéphanie Halbert , Juergen Horbach , Simona Ispas , Christophe Raynaud et al.

Workshop on Force Fields: From Atoms to Materials, Nov 2014, Juelich, Germany

Communication dans un congrès hal-01139895v1

First-principles modelling of silicate glasses: interplay between structural and vibrational properties

Simona Ispas , Laurent Pedesseau , Walter Kob

Atelier Modélisation des Oxydes, GDR ModMat, Sep 2014, Paris, France

Communication dans un congrès hal-01938034v1

Atomistic modelling of complex borosilicate glasses

Simona Ispas

2nd International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials, Jun 2014, Wuhan, China

Communication dans un congrès hal-01938458v1

First-principles calculation of Raman spectra of amorphous silica: effect of hydrostatic pressure on the vibrations

Simona Ispas , Thomas Fajoux , Bernard Hehlen

Réunion SIMADES VI, Nov 2014, Bagnols-sur-Cèze, France

Communication dans un congrès hal-01937672v1

Simulations de dynamique moléculaire ab-initio et classique de verres silicatés (structure & vibrations)

Simona Ispas

Journée thématique “Calcul Simulation", CEMTHI-CNRS; Orléans, Apr 2014, Orléans, France

Communication dans un congrès hal-01139883v1

Apport de la modélisation atomistique pour la compréhension des propriétés des verres silicatés

Simona Ispas

Atelier De l´atome au code industriel, GDR ModMat, Dec 2014, Marseille, France

Communication dans un congrès hal-01938048v1

On the arrangement of sodium atoms around structural units and vibrational properties of a sodium borosilicate glass

Simona Ispas , Laurent Pedesseau , Walter Kob

Goldschmidt 2013, Aug 2013, Florence, Italy

Communication dans un congrès hal-01241926v1

2 nd International Summer School on Nuclear Glass Wasteform:

Simona Ispas

2 nd International Summer School on Nuclear Glass Wasteform, Sep 2013, Pont-du-Gard, France

Communication dans un congrès hal-01938444v1

First principles simulations of borosilicate glasses: interplay structure, electronic and vibrational properties

Simona Ispas , Laurent Pedesseau , Walter Kob

13ᵉ Journées de la Matière Condensée - JMC 13, Aug 2012, Montpellier, France

Communication dans un congrès hal-00836155v1

Structural, And Vibrational Properties Of Borosilicate Glasses From First Principles Studies

Laurent Pedesseau , Simona Ispas , Walter Kob

Journée 2011 du Pôle Ouest du Réseau Français de Chimie Théorique (RFCT), Jun 2011, NANTES, France

Communication dans un congrès hal-00663461v1

Plastic behaviour and polyamorphism in SiO2 glass: exploration of structural mechanisms

Julien Perradin , Bernard Hehlen , Simona Ispas

USTV-DGG joint meeting, May 2023, Orleans (France), France.

Poster de conférence hal-04972379v1

Raman spectra of simple sodo-silicate glasses from first principles

Dimitrios Kilymis , Jean-Marc Delaye , Simona Ispas

Psi-k conference, Sep 2015, San Sebastian, Spain

Poster de conférence hal-01939454v1

First-principles Simulations of Glass-formers

Walter Kob , Simona Ispas

Pascal Richet; Reinhard Conradt; Akira Takada; Joel Dyon. Encyclopedia of Glass Science, Technology, History, and Culture, 2, Wiley, pp.233, 2021, 9781118801017. ⟨10.1002/9781118801017.ch2.9⟩

Chapitre d'ouvrage hal-04857394v1

Nexus-CAT: A Computational Framework to Define Long-Range Structural Descriptors in Glassy Materials from Percolation Theory

Julien Perradin , Simona Ispas , Anwar Hasmy , Bernard Hehlen

2026

Pré-publication, Document de travail hal-05590325v1

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