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sana bougueroua

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Publications

Image document

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-04829519 v1

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-04683931 v1

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-04829670 v1

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, In press, ⟨10.1039/D4FD00165F⟩
Article dans une revue hal-04761917 v1

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-04232973 v1
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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-04122841 v1

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-04233008 v1

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-03983024 v1

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-02568032 v1

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-02082493 v1

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-02082460 v1
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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-03967341 v1

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-03983012 v1

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-01220093 v1
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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-01737620 v1