PhD student in computational geochemistry. Interested in code development to calculate different physical properties from MD simulations
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University of Cologne
- Germany
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Electrical-Conductivity
Electrical-Conductivity PublicThis repository contains Python implementation of the Green Kubo relation used to calculate electrical conductivity from MD simulations
Jupyter Notebook
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Spectral-decomposition-of-electrical-conductivity
Spectral-decomposition-of-electrical-conductivity PublicThis repository contains Python code to calculate spectral decomposition of electrical conductivity
Jupyter Notebook
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Dipole-matching
Dipole-matching PublicThis repository contains Python code to implement dipole matching routine to optimise parameters of Polarizable Ion Model (PIM)
Jupyter Notebook
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