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Physical Chemistry

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Theoretical and Computational Chemistry

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Dominique Barth

3 results in Authors: Dominique Barth

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

404

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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

232

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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

471

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