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Field
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modelling and density functional theory calculations will be used to further increase our understanding of the photo-reduction mechanism. Correlating these theoretical insights with the structure and activity
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assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation
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proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation of material properties, electronic structure, and atomic-scale behavior
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Cluster Contact: Pr. Johan Jacquemin – johan.jacquemin@um6p.ma Research Activities Develop independent research programs bridging experimental and Density Functional Theory (DFT) simulation of materials
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pathway. Additionally, finite element theoretical modelling and density functional theory calculations will be used to further increase our understanding of the photo-reduction mechanism. Correlating
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the Warsaw University of Technology/the Centre for Advanced Materials and Technologies, CEZAMAT | Poland | about 13 hours ago
properties of various systems involving atomistic and continuous methodologies such as: (i) ab initio methods in the framework of density functional theory (DFT) and employing various numerical packages, (ii
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density functional theory calculations in solids (i.e. use of codes such as Quantum Espresso and/or VASP), to work on correlated electron quantum materials. This will include performing calculations and
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large-scale MD simulations, ideally with LAMMPS, demonstrated via corresponding roles in publications Experience with density functional theory (DFT) calculations, ideally with VASP, demonstrated via
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using molecular mechanics and hybrid QM/MM methods. Applying density functional theory, correlated wavefunction methods (e.g., MP2, CCSD(T)), and multiconfigurational approaches (e.g., CASSCF, CASPT2
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the Warsaw University of Technology/the Centre for Advanced Materials and Technologies, CEZAMAT | Poland | 5 days ago
the framework of density functional theory (DFT) and employing various numerical packages, (ii) tight-binding methods, (iii) valence force field methods, (iv) effective hamiltonians for electronic and magnetic