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MG

Marie-Pierre GAIGEOT

18

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794548

	Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer Mahnaz Azimzadeh Sani , Nicholas Pavlopoulos , Simone Pezzotti , Alessandra Serva , Paolo Cignoni Angewandte Chemie International Edition, 2022, 61 (5), ⟨10.1002/anie.202112679⟩ Article dans une revue hal-03641571v1
	Stripping away ion hydration shells in electrical double-layer formation: Water networks matter Serena Alfarano , Simone Pezzotti , Christopher Stein , Zhou Lin , Federico Sebastiani Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (47), pp.e2108568118. ⟨10.1073/pnas.2108568118⟩ Article dans une revue hal-03466567v1
	Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies Simone Pezzotti , Alessandra Serva , Federico Sebastiani , Flavio Siro Brigiano , Daria Ruth Galimberti Journal of Physical Chemistry Letters, 2021, 12 (15), pp.3827-3836. ⟨10.1021/acs.jpclett.1c00257⟩ Article dans une revue hal-03641892v1
	Wrapping Up Hydrophobic Hydration: Locality Matters V. Conti Nibali , S. Pezzotti , F. Sebastiani , D. Galimberti , G. Schwaab Journal of Physical Chemistry Letters, 2020, 11 (12), pp.4809-4816. ⟨10.1021/acs.jpclett.0c00846⟩ Article dans une revue hal-02959973v1
	Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization Fabrizio Creazzo , Simone Pezzotti , Sana Bougueroua , Alessandra Serva , Jirí Sponer Physical Chemistry Chemical Physics, 2020, ⟨10.1039/C9CP06970D⟩ Article dans une revue hal-02568032v1
	Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces Aashish Tuladhar , Shalaka Dewan , Simone Pezzotti , Flavio Siro Brigiano , Fabrizio Creazzo Journal of the American Chemical Society, 2020, 142 (15), pp.6991-7000. ⟨10.1021/jacs.9b13273⟩ Article dans une revue hal-02568039v1
	Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations Ondřej Kroutil , Simone Pezzotti , Marie-Pierre Gaigeot , Milan Předota Journal of Physical Chemistry C, 2020, 124 (28), pp.15253-15263. ⟨10.1021/acs.jpcc.0c03576⟩ Article dans une revue hal-02959974v1
	Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface Simone Pezzotti , Daria Ruth Galimberti , Marie-Pierre Gaigeot Physical Chemistry Chemical Physics, 2019, 21 (40), pp.22188-22202. ⟨10.1039/C9CP02766A⟩ Article dans une revue hal-02572341v1
	DFT-MD of the (110)-Co₃O₄ cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment Fabrizio Creazzo , Daria Ruth Galimberti , Simone Pezzotti , Marie-Pierre Gaigeot Journal of Chemical Physics, 2019, 150 (4), pp.041721. ⟨10.1063/1.5053729⟩ Article dans une revue hal-02104556v1
	Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ⁽²⁾(ω) SFG signals at charged interfaces, including χ⁽³⁾(ω) contributions Simone Pezzotti , Daria Ruth Galimberti , Y. Ron Shen , Marie-Pierre Gaigeot Physical Chemistry Chemical Physics, 2018, 20 (7), pp.5190-5199. ⟨10.1039/C7CP06110B⟩ Article dans une revue hal-02110441v1
	Graph theory for automatic structural recognition in molecular dynamics simulations S. Bougueroua , Riccardo Spezia , S. Pezzotti , S. Vial , F. Quessette Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩ Article dans une revue hal-03967341v1
	2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations Simone Pezzotti , Alessandra Serva , Marie-Pierre Gaigeot Journal of Chemical Physics, 2018, 148 (17), pp.174701. ⟨10.1063/1.5018096⟩ Article dans une revue hal-02110445v1
	Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface Alessandra Serva , Simone Pezzotti , Sana Bougueroua , Daria Ruth Galimberti , Marie-Pierre Gaigeot Journal of Molecular Structure, 2018, 1165, pp.71-78. ⟨10.1016/j.molstruc.2018.03.074⟩ Article dans une revue hal-02082460v1
	Molecular hydrophobicity at a macroscopically hydrophilic surface Jenée D. Cyran , Michael A. Donovan , Doris Vollmer , Flavio Siro Brigiano , Simone Pezzotti Proceedings of the National Academy of Sciences of the United States of America, 2018, 116 (5), pp.1520-1525. ⟨10.1073/PNAS.1819000116⟩ Article dans une revue hal-02110446v1
	What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy Simone Pezzotti , Daria Galimberti , Y. Shen , Marie-Pierre Gaigeot Minerals, 2018, 8 (7), pp.305. ⟨10.3390/MIN8070305⟩ Article dans une revue hal-02110452v1
	2D H-Bond Network as the Topmost Skin to the Air–Water Interface Simone Pezzotti , Daria Ruth Galimberti , Marie-Pierre Gaigeot Journal of Physical Chemistry Letters, 2017, 8 (13), pp.3133-3141. ⟨10.1021/ACS.JPCLETT.7B01257⟩ Article dans une revue hal-02110171v1

	Direct Dynamics for Vibrational Spectroscopy: From Large Molecules in the Gas Phase to the Condensed Phase Sana Bougueroua , Vladimir Chantitch , Wanlin Chen , Simone Pezzotti , Marie-Pierre Gaigeot Vibrational Dynamics of Molecules, WORLD SCIENTIFIC, pp.416-516, 2022, ⟨10.1142/9789811237911_0011⟩ Chapitre d'ouvrage hal-03983012v1
	Thermodynamics of 5-Bromouracil Tautomerization From First-Principles Molecular Dynamics Simulations Jenée Cyran , Michael Donovan , Doris Vollmer , Flavio Siro Brigiano , Simone Pezzotti Elsevier, 116 (5), pp.109-128, 2019, ⟨10.1016/bs.aiq.2018.05.001⟩ Chapitre d'ouvrage hal-02572267v1