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Daniele Fontanari

Ingénieur de recherche Expert en calcul scientifique
70%
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37
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Compétences

molecular modelling hpc computing programming machine learning

Publications

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Atomic Structure and Dynamics of Unusual and Wide‐Gap Phase‐Change Chalcogenides: A GeTe 2 Case

Takeshi Usuki , Chris Benmore , Andrey Tverjanovich , Sergei Bereznev , Maxim Khomenko
physica status solidi (RRL) - Rapid Research Letters, 2024, pp.2300482. ⟨10.1002/pssr.202300482⟩
Article dans une revue hal-04443961v1
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Glassy and liquid Sb2S3 : insight into the structure and dynamics of a promising functional material

Mohammad Kassem , Chris Benmore , Andrey Tverjanovich , Takeshi Usuki , Maxim Khomenko
Journal of Materials Chemistry C, 2023, 11 (14), pp.4654-4673. ⟨10.1039/D3TC00081H⟩
Article dans une revue hal-04124971v1
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Decoding the Atomic Structure of Ga2Te5 Pulsed Laser Deposition Films for Memory Applications Using Diffraction and First-Principles Simulations

Andrey Tverjanovich , Chris Benmore , Maxim Khomenko , Anton Sokolov , Daniele Fontanari
Nanomaterials, 2023, 13 (14), pp.2137. ⟨10.3390/nano13142137⟩
Article dans une revue hal-04217020v1
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Raman spectroscopy and DFT modelling of Tl2S-GeS2 crystals and glasses

M. Bokova , A. Paraskiva , Daniele Fontanari , A. Cuisset , M. Kassem
Journal of Non-Crystalline Solids, 2023, 601, pp.122055. ⟨10.1016/j.jnoncrysol.2022.122055⟩
Article dans une revue hal-04217111v1
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Chemically-invariant percolation in silver thioarsenate glasses and two ion-transport regimes over 5 orders of magnitude in Ag content

Rayan Zaiter , Mohammad Kassem , Daniele Fontanari , Maria Bokova , Fabrice Cousin
Journal of Non-Crystalline Solids, 2022, 584, pp.121513. ⟨10.1016/j.jnoncrysol.2022.121513⟩
Article dans une revue hal-04217169v1
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Deciphering Fast Ion Transport in Glasses: A Case Study of Sodium and Silver Vitreous Sulfides

Mohammad Kassem , Tinehinane Bounazef , Anton Sokolov , Maria Bokova , Daniele Fontanari
Inorganic Chemistry, 2022, 61 (32), pp.12870-12885. ⟨10.1021/acs.inorgchem.2c02142⟩
Article dans une revue hal-04217125v1
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Unexpected role of metal halides in a chalcogenide glass network

Rayan Zaiter , Mohammad Kassem , Daniele Fontanari , Anton Sokolov , Takeshi Usuki
Materials & Design, 2022, 216, pp.110547. ⟨10.1016/j.matdes.2022.110547⟩
Article dans une revue hal-03710415v1
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Unraveling the Atomic Structure of Bulk Binary Ga–Te Glasses with Surprising Nanotectonic Features for Phase-Change Memory Applications

Maria Bokova , Andrey Tverjanovich , Chris J Benmore , Daniele Fontanari , Anton Sokolov
ACS Applied Materials & Interfaces, 2021, 13 (31), pp.37363 - 37379. ⟨10.1021/acsami.1c09070⟩
Article dans une revue hal-04217817v1
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Atypical phase-change alloy Ga 2 Te 3 : atomic structure, incipient nanotectonic nuclei, and multilevel writing

Andrey Tverjanovich , Maxim Khomenko , Chris Benmore , Sergei Bereznev , Anton Sokolov
Journal of Materials Chemistry C, 2021, 9 (47), pp.17019-17032. ⟨10.1039/D1TC03850H⟩
Article dans une revue hal-04217950v2
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Bulk Glassy GeTe2 : A Missing Member of the Tetrahedral GeX2 Family and a Precursor for the Next Generation of Phase-Change Materials

Andrey Tverjanovich , Maxim Khomenko , Chris Benmore , Maria Bokova , Anton Sokolov
Chemistry of Materials, 2021, 33 (3), pp.1031-1045. ⟨10.1021/acs.chemmater.0c04409⟩
Article dans une revue hal-04210136v1
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Chemical and Structural Variety in Sodium Thioarsenate Glasses Studied by Neutron Diffraction and Supported by First-Principles Simulations

Mohammad Kassem , Tinehinane Bounazef , Daniele Fontanari , Anton Sokolov , Maria Bokova
Inorganic Chemistry, 2020, 59 (22), pp.16410-16420. ⟨10.1021/acs.inorgchem.0c02220⟩
Article dans une revue hal-04217970v1
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Characterization of the Observed Electric Field and Molecular Relaxation Times for Millimeter-Wave Chirped Pulse Instrumentation

Guillaume Dhont , Cédric Bray , Gaël Mouret , A. Cuisset , Francis Hindle
Journal of Infrared, Millimeter and Terahertz Waves, 2020, 41 (8), pp.1009-1021. ⟨10.1007/s10762-020-00716-z⟩
Article dans une revue hal-02932920v1

Intrinsic second‐order nonlinearity in chalcogenide glasses containing HgI 2

Andrey Tverjanovich , Evgenii Borisov , Mohammad Kassem , Pascal Masselin , Daniele Fontanari
Journal of the American Ceramic Society, 2020, 103 (5), pp.3070-3075. ⟨10.1111/jace.17026⟩
Article dans une revue hal-04220469v1
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Glassy GaS: transparent and unusually rigid thin films for visible to mid-IR memory applications

Andrey Tverjanovich , Maxim Khomenko , Sergei Bereznev , Daniele Fontanari , Anton Sokolov
Physical Chemistry Chemical Physics, 2020, 22 (44), pp.25560-25573. ⟨10.1039/d0cp04697c⟩
Article dans une revue hal-02999002v1
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Bent HgI2 Molecules in the Melt and Sulfide Glasses: Implications for Nonlinear Optics

Mohammad Kassem , Maria Bokova , Andrey S. Tverjanovich , Daniele Fontanari , David Le Coq
Chemistry of Materials, 2019, 31 (11), pp.4103-4112. ⟨10.1021/acs.chemmater.9b00860⟩
Article dans une revue hal-02177797v1
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Ionic transport and atomic structure of AgI-HgS-GeS2 glasses

Rayan Zaiter , Mohammad Kassem , Daniele Fontanari , Arnaud Cuisset , Chris J Benmore
Pure and Applied Chemistry, 2019, 91 (11), pp.1807 - 1820. ⟨10.1515/pac-2019-0103⟩
Article dans une revue hal-04218066v1
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Molecules probed with a slow chirped-pulse excitation: Analytical model of the free-induction-decay signal

Daniele Fontanari , Cédric Bray , Guillaume Dhont , Gaël Mouret , A. Cuisset
Physical Review A, 2019, 100 (4), pp.043407. ⟨10.1103/PhysRevA.100.043407⟩
Article dans une revue hal-02322177v1
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Conformational landscape and inertial defect of methoxyphenol isomers studied by mm-wave spectroscopy and quantum chemistry calculations

Atef Jabri , Cédric Bray , Gaël Mouret , Robin Bocquet , A. Cuisset
Journal of Chemical Physics, 2019, 150, pp.104303. ⟨10.1063/1.5089426⟩
Article dans une revue hal-03173780v1
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Chirped Pulse Spectrometer Operating at 200 GHz

Francis Hindle , Cédric Bray , Kevin Hickson , Daniele Fontanari , Meriem Mouelhi
Journal of Infrared, Millimeter and Terahertz Waves, 2018, 39 (1), pp.105 - 119. ⟨10.1007/s10762-017-0445-3⟩
Article dans une revue hal-01892031v2
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Coherent states for the quantum complete rigid rotor

Daniele Fontanari , Dmitrií A Sadovskií
Journal of Geometry and Physics, 2018, 129, pp.70-89. ⟨10.1016/j.geomphys.2018.02.021⟩
Article dans une revue hal-04218562v1

Full Conformational Landscape of 3‐Methoxyphenol Revealed by Room Temperature mm‐wave Rotational Spectroscopy Supported by Quantum Chemical Calculations

Anthony Roucou , Daniele Fontanari , Guillaume Dhont , Atef Jabri , Cédric Bray
ChemPhysChem, 2018, 19 (13), pp.1572-1578. ⟨10.1002/cphc.201800148⟩
Article dans une revue hal-04220467v1

Structure of Se–Te glasses by Raman spectroscopy and DFT modeling

Andrey Tverjanovich , Arnaud Cuisset , Daniele Fontanari , Eugène Bychkov
Journal of the American Ceramic Society, 2018, 101 (11), pp.5188-5197. ⟨10.1111/jace.15758⟩
Article dans une revue hal-04210107v1

High resolution study of the ν2 and ν5 rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis

Anthony Roucou , Marie-Aline Martin-Drumel , Sven Thorwirth , Daniele Fontanari , W. Leo Meerts
Journal of Chemical Physics, 2017, 147 (5), pp.054303. ⟨10.1063/1.4996655⟩
Article dans une revue hal-04218554v1
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Quantum manifestations of Nekhoroshev stability

Daniele Fontanari , Francesco Fassò , Dmitrii A. Sadovskii
Physics Letters A, 2016, 380 (39), pp.3167-3172. ⟨10.1016/j.physleta.2016.07.047⟩
Article dans une revue hal-04218391v1
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Perturbations of the hydrogen atom by inhomogeneous static electric and magnetic fields

Daniele Fontanari , Dmitrii A. Sadovskii
Journal of Physics A: Mathematical and Theoretical, 2015, 48 (9), pp.095203. ⟨10.1088/1751-8113/48/9/095203⟩
Article dans une revue hal-04210044v1
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An Application of Nekhoroshev Theory to the Study of the Perturbed Hydrogen Atom

Francesco Fassò , Daniele Fontanari , Dmitrií A. Sadovskií
Mathematical Physics, Analysis and Geometry, 2015, 18 (1), pp.30. ⟨10.1007/s11040-015-9200-y⟩
Article dans une revue hal-04218377v1

Conformational analysis of methoxyphenol isomers using high-resolution spectroscopy and quantum chemistry calculations.

A Roucou , Atef Jabri , Daniele Fontanari , Pierre Asselin , M. Goubet
The XIX Symposium on High Resolution Molecular Spectroscopy, Jul 2019, Nizhny Novgorod, Russia
Communication dans un congrès hal-02397271v1

Modelisation of a gas phase polarization induced by a 200 GHz chirped pulse

Robin Bocquet , Daniele Fontanari , Cédric Bray , Gaël Mouret , A. Cuisset
3rd International Conference “Terahertz and Microwave Radiation: Generation, Detection and Applications” (TERA-2018), Oct 2018, Nizhny Novgorod, Russia. pp.06001, ⟨10.1051/epjconf/201819506001⟩
Communication dans un congrès hal-04524030v1

High resolution study of the nu2 and nu5 rovibrational fundamental bands of thionyl chloride : interplay of an evolutionary algorithm and a line-by-line analysis

Anthony Roucou , Guillaume Dhont , Arnaud Cuisset , Marie-Aline Martin-Drumel , Sven Thorwirth
Thematic doctoral school METAMORPHOSE, May 2018, Louvain -la-Neuve, Belgium
Communication dans un congrès hal-04535401v1

High resolution study of the nu2 and nu5 rovibrational fundamental bands of thionyl chloride : interplay of an evolutionary algorithm and a line-by-line analysis

Anthony Roucou , Guillaume Dhont , Marie-Aline Martin-Drumel , Sven Thorwirth , Daniele Fontanari
International Symposium on Molecular Spectroscopy - 73rd Meeting, Jun 2018, Urbana-champaign, France
Communication dans un congrès hal-04535331v1
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Modelisation of a gas phase polarization induced by a 200 GHz chirped pulse

Robin Bocquet , Daniele Fontanari , C. Bray , A. Cuisset , Guillaume Dhont
3rd International Conference “Terahertz and Microwave Radiation: Generation, Detection and Applications” (TERA-2018), EPJ Web of Conferences, 195, pp.06001, 2018, ⟨10.1051/epjconf/201819506001⟩
Proceedings/Recueil des communications hal-04218568v1

Ionic Conductivity and Tracer Diffusion in Glassy Chalcogenides

Igor Alekseev , Daniele Fontanari , Anton Sokolov , Maria Bokova , Mohammad Kassem
The World Scientific Reference of Amorphous Materials, 1, World Scientific, pp.203-249, 2021, ⟨10.1142/9789811215575_0008⟩
Chapitre d'ouvrage hal-04217958v1