Generate a molecular junction (electrode-molecule-electrode) with FCC111 gold electrodes.
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Updated
Sep 21, 2017 - Python
Generate a molecular junction (electrode-molecule-electrode) with FCC111 gold electrodes.
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
Dipole moment of a migrating system of classical charges
batchwise Kabsch test with Jimmy Charnley's calculate_rmsd (https://github.com/charnley/rmsd) on multiple CPUs
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A small python script to create animation from multiply xyz files
This repository contains the working files used in the work "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination"
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Manage your XYZ Hub or HERE Data Hub spaces from Python.
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