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Sébastien Lebègue

Nancy-Université
Centre national de la recherche scientifique

114

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Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

2021
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Electronic interaction between transition metal single-atoms and anatase TiO2 boosts CO2 photoreduction with H2O

2021 Energy and Environmental Science
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Electronic structure of 2D quaternary materials and of their van der Waals heterostructures

2021 Journal of Applied Physics
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Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

2021 arXiv: Materials Science
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First Principles Electro Optical Characterization of Semiconductors Perovskites

2021
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Selective Adsorption of Glucose towards Itaconic Acid on Amorphous Silica Surfaces: insights from density functional theory calculations

2021 Journal of Molecular Liquids
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Grafting of iron on amorphous silica surfaces from ab initio calculations.

2020 Journal of Chemical Physics
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Introduction to Graphene-Based Nanomaterials. From Electronic Structure to Quantum Transport. 2nd edition. By Luis E. F. Foa Torres, Stephan Roche and Jean-Christophe Charlier. Cambridge University Press, 2020. Hardback, 476 pp. Price GBP 74.99. ISBN 978-1-108-47699-7

2020 Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry
- Sébastien Lebègue
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Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

2020 Journal of Colloid and Interface Science
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Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids

2020 arXiv: Chemical Physics
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