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sana bougueroua
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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 VersaMolecules, 2023, 28 (7), ⟨10.3390/molecules28072892⟩
Journal articles
hal-04122841v1
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Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterizationPhysical Chemistry Chemical Physics, 2020, ⟨10.1039/C9CP06970D⟩
Journal articles
hal-02568032v1
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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 assignmentFaraday Discussions, 2019, 217 (67-97), ⟨10.1039/C8FD00211H⟩
Journal articles
hal-02082493v1
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Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interfaceJournal of Molecular Structure, 2018, 1165, pp.71-78. ⟨10.1016/j.molstruc.2018.03.074⟩
Journal articles
hal-02082460v1
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A New Graph Algorithm for the Analysis of Conformational Dynamics of Molecules.Springer. Information Sciences and Systems 2015 : 30th International Symposium on Computer and Information Sciences (ISCIS 2015), 363, pp.319, 2015
Book sections
hal-01220093v1
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