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sana bougueroua

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

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
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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

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
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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

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

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
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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

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
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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