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vibrational emission features dominating the spectra of entire galaxies. Anharmonic spectra for PAHs can be calculated using 2nd order Vibrational Perturbation Theory on Density Functional Theory derived
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to the application deadline Research expertise within time-dependent density functional theory and theoretical magnetism Teaching abilities Awareness of diversity and equal opportunity issues, with specific focus
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facilities will also be made available and the successful candidate will use density functional theory calculations to predict structures and NMR parameters when appropriate. The successful candidate must be
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Hands-on experience in alkali metal batteries;Extensive knowledge of battery chemistry and electrochemical performance assessment;Track-record on atomistic simulations by means of Density Functional
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Inria, the French national research institute for the digital sciences | Villeneuve la Garenne, le de France | France | 3 months ago
research will develop new algorithms that use control theory methods to enhance the intelligibility of the distorted voice when using diving equipment. It can be described in specific missions designed
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quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface
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density-functional theory calculations. The research will be carried out with international collaborators from the UK and Spain. The Doctoral thesis topic and the relevant research tasks can be specified
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behavior within the storage system to optimize design and performance. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational
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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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advanced characterization methods of inorganic materials and their assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics