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Field
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development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential (MLIP) for the multi-component steel system of interest. Ultimately, this simulation-driven framework will allow
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theoretical research on magnetic and topological properties in van der Waals materials using Density Functional Theory (DFT) calculations, tight-binding and machine learning methods. Provide theoretical
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astronomical nitriles. • Performing data analysis including vibrational spectroscopy, mass spectrometry, X-ray and neutron diffraction crystallography. Perform supporting computations such as DFT calculations
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. Operate within an area of specialism (can include alloy design & modelling – CALPHAD/DFT/ICME, experimental alloy production, advanced characterisation (SEM, EBSD, TEM, STEM, APT, diffraction), and/or
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DFT / ML workflows for mechanistic studies of photoredox, organometallic, and radical catalytic reactions. Building predictive models that connect quantum-chemical descriptors, catalyst structure
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-mechanical processing. Some of these modeling tools include density functional theory (DFT), CALPHAD-based models, phase-field models, and finite-element models (FEM) to predict as-built microsegregation
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health products, e.g. toothpaste. The simulations will utilize molecular dynamics and first principles DFT codes to model enamel surfaces and their interactions with the environment of the mouth. You will
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species over another. Density functional theory (DFT) calculations assist in the rational design of new materials by providing quantitative results on the stability of the framework and the binding energies
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University of Girona (UdG) - Institute of Computational Chemistry and Catalysis (IQCC) | Spain | 2 months ago
, preferably in Python. Additional skills and experience considered positively:Experience in quantum mechanical calculations (e.g. DFT) Experience in molecular dynamics simulations Familiarity with Linux/Unix
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learning for materials discovery or quantitative image analysis, DFT calculations for catalyst design, experiences with MATLAB / Python / AutoCAD / COMSOL • Organic synthesis, polymer chemistry, synthesis