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(based for instance on classical and/or ab initio molecular dynamics, combined with ONIOM-type QM/MM approaches) to gain deeper insight into the structure of the HFIP solvent, its coordination properties
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represents an area that has not yet been sufficiently explored. To this aim, the present project will employ ab initio calculations to understand the atom-scale phenomena determining the electrode surface
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transport simulation or ab initio codes would be a strong asset. Soft skills: Autonomy, Teamwork REQUESTED DOCUMENTS OF APPLICATION, ELIGIBILITY CRITERIA, SELECTION PROCESS CV and motivation letter HOW
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The project is part of the ANR BIRD – Photoinduced Doping in Hexagonal Boron Nitride for Deep UVC Applications. The postdoctoral researcher will work on ab initio modeling to understand, at the atomic scale
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? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No Offer Description Ab initio simulations of CO₂ reduction and hydrogen evolution processes in (photo
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, aiming at the computational modelling using classical and ab initio molecular dynamics structure and dynamics of electrolytes at charged interfaces. 2. Applicable Legislation Decree-Law no. 57/2016
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many-body theory, solid-state physics, ab initio methods, and programming experience for numerical methods Specialized knowledge of ab initio Green function methods for bulk materials, surfaces
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functional theory (DFT), anharmonic lattice dynamics, machine learning force fields, transport, and high-performance computing (HPC). Position Specific Responsibilities/activities: Perform ab-initio
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Chemistry position is available for Chemical Research to work in a project on the development of new ab initio electronic structure methods led by Dr. Ramon Alain Miranda Quintana in the Department
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systems at various scales, for example using ab initio electronic structure methods like density-functional theory, developing interatomic potentials with various methodologies including machine learning