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simulations to study interfacial electronic/ionic behavior • Conduct atomistic MD simulations of battery-relevant interfaces • Develop or apply finite element models for mesoscale interface analysis • Integrate
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these materials and their synthesis over all relevant length scales (e.g., cutting-edge ab initio methods, atomistic simulation methods, multi-scale modelling, machine learning) High resolution analysis, monitoring
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The University of Luxembourg invites applications for a fully funded Ph.D. position in machine-learning force fields (MLFFs), uncertainty quantification, and atomistic simulations within the FNR
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, building ingredients, wettability, etc., and their interactions with water and gas species include CO2, Hydrogen and methane. Using atomistic modeling, the study will devote to design new hybrid porous
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materials, including porous dimension, building ingredients, wettability, etc., and their interactions with water and gas species include CO2, Hydrogen and methane. Using atomistic modeling, the study will
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systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
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-scale atomistic spin simulations to evaluate energetics, thermal stability, non-linear dynamics and stochastic response, and to propose materials engineering routes (composition, doping or strain
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for the computer simulation of electronically excited processes in molecules and materials. In the age of net-zero it is more important than ever to obtain a deep, molecular-level understanding of the working
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interactions that determine formulation stability and performance. The research will employ atomistic molecular modeling grounded in statistical mechanics to investigate binding thermodynamics and molecular
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simulations and quantum chemical calculations. Interest in software development and automating computational workflows. Curiosity for understanding fundamental reaction mechanisms and atomistic processes