sana bougueroua Sana BouguerouaResearch Engineer , LAMBE UMR8587, University Paris Saclay, University Evry Val d'Essonne, France.

Publications

Article dans une revue (14)

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 Gaigeotet al. Journal of Physical Chemistry B, 2025, 129 (24), pp.6093-6099. ⟨10.1021/acs.jpcb.5c03199⟩ Article dans une revue hal-05333708v1
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. Pidkoet 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 Barthet al. Physical Chemistry Chemical Physics, 2024, ⟨10.1039/d4cp02764g⟩ Article dans une revue hal-04829670v1
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 Wyslouzilet al. Faraday Discussions, 2024, 258, pp.396-418. ⟨10.1039/D4FD00165F⟩ Article dans une revue hal-04761917v1
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
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
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
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 Sponeret 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 Rijset 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. Quessetteet al. The Journal of Chemical Physics, 2018, 149 (18), pp.184102. ⟨10.1063/1.5045818⟩ Article dans une revue hal-03967341v1

Chapitre d'ouvrage (2)

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 Speziaet 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

Thèse (1)

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