CV de sana bougueroua

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sana bougueroua

Sana Bougueroua Research Engineer , LAMBE UMR8587, University Paris Saclay, University Evry Val d'Essonne, France.

19

Documents

Publications

Publications

	Reflection on the horizontal and vertical organization of water at oxide interfaces and their SFG vibrational signatures Álvaro Cimas , Sana Bougueroua , Yijing Yang , Nargiz Damirova , Terry Chauvin et al. Faraday Discussions, 2026, ⟨10.1039/D5FD00176E⟩ Article dans une revue hal-05660312v1
	Graph theory-based exploration of structure and dynamics of surface organometallic catalysis Alexander Kolganov , Sana Bougueroua , Marie-Pierre Gaigeot , Matthew Conley , Evgeny Pidko Journal of Catalysis, 2026, 453, pp.116521. ⟨10.1016/j.jcat.2025.116521⟩ Article dans une revue hal-05410802v1
	From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH V. Jelle Lagerweij , Sana Bougueroua , Parsa Habibi , Poulumi Dey , Marie-Pierre Gaigeot et al. Journal of Physical Chemistry B, 2025, 129 (24), pp.6093-6099. ⟨10.1021/acs.jpcb.5c03199⟩ Article dans une revue hal-05333708v1
	Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations Rawan Abouhaidar , Bougueroua Sana , Denis Duflot , Gaigeot Marie-Pierre , Barbara Wyslouzil et al. Faraday Discussions, 2024, 258, pp.396-418. ⟨10.1039/D4FD00165F⟩ Article dans une revue hal-04761917v1
	Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis Sana Bougueroua , Ylène Aboulfath , Alvaro Cimas , Ali Hashemi , Evgeny A. Pidko et al. Comptes Rendus. Chimie, 2024, 27 (S5), pp.1-23. ⟨10.5802/crchim.317⟩ Article dans une revue (article de synthèse) hal-04829519v1
	Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules Ylène Aboulfath , Dominique Barth , Sana Bougueroua , Alvaro Cimas , Marie Pierre Gaigeot Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1019-1035. ⟨10.1021/acs.jctc.3c01031⟩ Article dans une revue hal-04683931v1
	Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials Sana Bougueroua , Alexander Kolganov , Chloé Helain , Coralie Zens , Dominique Barth et al. Physical Chemistry Chemical Physics, 2024, ⟨10.1039/d4cp02764g⟩ Article dans une revue hal-04829670v1
	Algorithmic graph theory for post-processing molecular dynamics trajectories Sana Bougueroua , Ylène Aboulfath , Dominique Barth , Marie-Pierre Gaigeot Molecular Physics, 2023, 121 (7-8), ⟨10.1080/00268976.2022.2162456⟩ Article dans une revue hal-04232973v1
	HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts Ali Hashemi , Sana Bougueroua , Marie-Pierre Gaigeot , Evgeny Pidko Journal of Chemical Information and Modeling, 2023, ⟨10.1021/acs.jcim.3c00660⟩ Article dans une revue hal-04233008v1
	Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa Sana Bougueroua , Marie Bricage , Ylène Aboulfath , Dominique Barth , Marie Pierre Gaigeot Molecules, 2023, 28 (7), pp.2892. ⟨10.3390/molecules28072892⟩ Article dans une revue hal-04122841v1
	ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis Ali Hashemi , Sana Bougueroua , Marie-Pierre Gaigeot , Evgeny Pidko Journal of Chemical Theory and Computation, 2022, 18 (12), pp.7470-7482. ⟨10.1021/acs.jctc.2c00404⟩ Article dans une revue hal-03983024v1
	Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization Fabrizio Creazzo , Simone Pezzotti , Sana Bougueroua , Alessandra Serva , Jirí Sponer et al. Physical Chemistry Chemical Physics, 2020, ⟨10.1039/C9CP06970D⟩ Article dans une revue hal-02568032v1
	Conformational assignment of gas phase peptides and their H-Bonded complexes using far-IR/THz: IR- UV ion dip experiment, DFT-MD spectroscopy, and Graph Theory for modes assignment Daria Galimberti , Sana Bougueroua , Jerome Mahé , Matteo Tommasini , Anouk Rijs et al. Faraday Discussions, 2019, 217 (67-97), ⟨10.1039/C8FD00211H⟩ Article dans une revue hal-02082493v1
	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 istex hal-02082460v1
	Graph theory for automatic structural recognition in molecular dynamics simulations S. Bougueroua , Riccardo Spezia , S. Pezzotti , S. Vial , F. Quessette et al. The Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩ Article dans une revue hal-03967341v1

	Unraveling Aqueous Alcohol Freezing Céline Toubin , Denis Duflot , Rawan Abouhaidar , Sana Bougueroua , Marie-Pierre Gaigeot et al. Towards a Molecular-Level Understanding of Atmospheric Aerosols (MUOAA 2026), May 2026, Montreal (Canada), Canada Communication dans un congrès hal-05736426v1

	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
	A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules. Dominique Barth , Sana Bougueroua , Marie-Pierre Gaigeot , Franck Quessette , Riccardo Spezia et al. Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015 Chapitre d'ouvrage hal-01220093v1

	Caractérisation de structures explorées dans les simulations de dynamique moléculaire. Sana Bougueroua Algorithme et structure de données [cs.DS]. Université Paris Saclay (COmUE), 2017. Français. ⟨NNT : 2017SACLV099⟩ Thèse tel-01737620v1

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