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Theoretical and Computational Chemistry

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Sana Bougueroua

5 results in Authors: Sana Bougueroua

Theoretical and Computational Chemistry

High-Throughput Reactivity Exploration for Extended Databases of Transition Metal Catalysts

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version 2 posted 01 September 2023

406

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Theoretical and Computational Chemistry

Algorithmic graph theory for post-processing molecular dynamics trajectories

Sana Bougueroua, Ylene Aboulfath, Dominique Barth, Marie-Pierre Gaigeot

Version 1 posted 27 October 2022

267

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Theoretical and Computational Chemistry

ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version 2 posted 18 October 2022

478

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Physical Chemistry

Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards

Sana Bougueroua, Marie Bricage, Ylène Aboulfath, Dominique Barth, Marie-Pierre Gaigeot

Version 1 posted 03 November 2022

184

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Physical Chemistry

GaTewAY : Graph theory-based software for automatic analysis of molecular conformers generated over time

Sana Bougueroua, Franck Quessette, Dominique Barth, Marie-Pierre Gaigeot

Version 2 posted 27 October 2022

350

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