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Surface d'énergie potentielle

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Surface d'énergie potentielle

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High-throughput computational screening for solid-state Li-ion conductors

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High-throughput computational screening for solid-state Li-ion conductors

Energy transition challenges in under-occupied homes: Assessment of two peri-urban neighbourhoods of single-family houses

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

alpha-CsPbI(3)Bilayers via One-Step Deposition for Efficient and Stable All-Inorganic Perovskite Solar Cells

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Investigation of the heterogeneously catalysed gas phase CO2 hydrogenation reaction: Development of analysis methods and reaction analysis on pristine metal catalysts

Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics