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Computing
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Computing

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@DCM-UPB

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  1. Dipole-Polarisability Public

    This program computes the molecular dipole moment and polarisability for ionic aqueous solutions.

    C++ 4 2

  2. guide-to-good-software Public

    This repository shows the various tools required to develop high-quality software.

    Gnuplot 1

  3. EwaldSummation Public

    Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

    C++ 17 7

  4. Machine-learning Public

    HB strength predicted using supervised learning models (neural network, regression, nearest neighbour)

    Jupyter Notebook

  5. StructureFactor Public

    A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)

    C++ 21 4

225 contributions in the last year

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April 2025

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