Simona Ispas

67
Documents
Affiliations actuelles
  • Laboratoire Charles Coulomb (L2C)
  • Axe Physique Théorique (L2C) (PTH)

Publications

Publications

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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-04489381 v1
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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-04856797 v1
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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-03877410 v1
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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-03690843 v1
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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-03323812 v1
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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-03142410 v1
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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-03223925 v1
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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-04856778 v1
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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-02986296 v1
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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-02563236 v1
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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-02563181 v1
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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-02043157 v1
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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-02381450 v1
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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-02121330 v1
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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-01806569 v1

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-01689194 v1

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-01624760 v1

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-01562695 v1
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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-01342738 v1

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-01367394 v1

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-01398746 v1
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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-01139763 v1
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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-01139761 v1

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-01192635 v1
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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-00628005 v1

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-03605343 v1

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-00547893 v1

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-00364973 v1

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-00364974 v1

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-00087096 v1

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-04860157 v1

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-04860177 v1

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-04860173 v1

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-04876552 v1

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-04860165 v1

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-04859718 v1

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-04859503 v1

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-04859413 v1

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-04866339 v1

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-04859427 v1

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-01938528 v1

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-01938424 v1

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-01937541 v1

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-01938548 v1

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-01937944 v1

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-01938518 v1

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-01937865 v1

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-01938497 v1

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-01938487 v1

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-01939472 v1

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-01939466 v1

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-01939439 v1

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-01938419 v1

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-01938467 v1

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-01938048 v1

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-01938458 v1

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-01937672 v1

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-01139895 v1

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-01938034 v1

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-01139883 v1

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-01241926 v1

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-01938444 v1

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-00836155 v1

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-00663461 v1

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-04857394 v1