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MG

Marie-Pierre GAIGEOT

10
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sana-bougueroua

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), ⟨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 Sponer
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
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 hal-02082460v1
Image document

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

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
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