Graph theory for automatic structural recognition in molecular dynamics simulations S Bougueroua, R Spezia, S Pezzotti, S Vial, F Quessette, D Barth, ... The Journal of chemical physics 149 (18), 2018 | 30 | 2018 |

Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface A Serva, S Pezzotti, S Bougueroua, DR Galimberti, MP Gaigeot Journal of Molecular Structure 1165, 71-78, 2018 | 30 | 2018 |

ReNeGate: A reaction network graph-theoretical tool for automated mechanistic studies in computational homogeneous catalysis A Hashemi, S Bougueroua, MP Gaigeot, EA Pidko Journal of chemical theory and computation 18 (12), 7470-7482, 2022 | 19 | 2022 |

Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization F Creazzo, S Pezzotti, S Bougueroua, A Serva, J Sponer, F Saija, ... Physical Chemistry Chemical Physics 22 (19), 10438-10446, 2020 | 15 | 2020 |

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 mode assignment DR Galimberti, S Bougueroua, J Mahé, M Tommasini, AM Rijs, ... Faraday Discussions 217, 67-97, 2019 | 15 | 2019 |

Algorithmic graph theory for post-processing molecular dynamics trajectories S Bougueroua, Y Aboulfath, D Barth, MP Gaigeot Molecular Physics 121 (7-8), e2162456, 2023 | 5 | 2023 |

Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa S Bougueroua, M Bricage, Y Aboulfath, D Barth, MP Gaigeot Molecules 28 (7), 2892, 2023 | 5 | 2023 |

A new graph algorithm for the analysis of conformational dynamics of molecules D Barth, S Bougueroua, MP Gaigeot, F Quessette, R Spezia, S Vial Information Sciences and Systems 2015: 30th International Symposium on …, 2016 | 5 | 2016 |

GaTewAY: Graph theory-based software for automatic analysis of molecular conformers generated over time S Bougueroua, F Quessette, D Barth, MP Gaigeot | 3 | 2022 |

Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules Y Aboulfath, S Bougueroua, A Cimas, D Barth, MP Gaigeot Journal of Chemical Theory and Computation 20 (3), 1019-1035, 2024 | 2 | 2024 |

HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts A Hashemi, S Bougueroua, MP Gaigeot, EA Pidko Journal of Chemical Information and Modeling 63 (19), 6081-6094, 2023 | 2 | 2023 |

Merging electrocatalytic alcohol oxidation with C–N bond formation by electrifying metal–ligand cooperative catalysts S Kasemthaveechok, P Gérardo, N von Wolff Chemical Science 14 (46), 13437-13445, 2023 | 2 | 2023 |

Direct Dynamics for Vibrational Spectroscopy: From Large Molecules in the Gas Phase to the Condensed Phase S Bougueroua, V Chantitch, W Chen, S Pezzotti, MP Gaigeot World Scientific Publishing Company: Singapore, 416, 2022 | 2 | 2022 |

Controlling internal degrees: general discussion M Ahmed, K Asmis, I Avdonin, MK Beyer, E Bieske, S Bougueroua, ... Faraday Discussions 217, 138-171, 2019 | 2 | 2019 |

High-Throughput Reactivity Exploration for Extended Databases of Transition Metal Catalysts A Hashemi, S Bougueroua, MP Gaigeot, E Pidko | | 2023 |

Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards S Bougueroua, M Bricage, Y Aboulfath, D Barth, MP Gaigeot | | 2022 |

IR, Raman and SFG spectra from DFT-based molecular dynamics simulations: Simplifying the calculations and graph theory analysis of the vibrational modes DR Galimberti, S Bougueroua, S Pezzotti, M Gaigeot ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |

Caractérisation de structures explorées dans les simulations de dynamique moléculaire.(Characterization of structures explored in molecular dynamics simulations). S Bougueroua University of Paris-Saclay, France, 2017 | | 2017 |