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Achievement: Pair ExtraordinaireAchievement: Starstruck

Achievements

Achievement: Pair ExtraordinaireAchievement: Starstruck

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@comocheng @molmd @esm696

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rashatwi/README.md

Hi there 👋🏻

I'm a Research Scientist in the Medicinal Chemistry department at Biogen. My expertise is in computational chemistry and cheminformatics, focusing on quantum-chemical calculations, molecular dynamics simulations, high-throughput computational screening, and machine learning. While I'm currently working on drug discovery, my previous and current research interests also include the design of new materials for energy storage and conversion applications.

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  1. molmd/mispr Public

    A software for automating materials science computations

    Python 30 6

  2. molmd/mdproptools Public

    A Python package for LAMMPS analysis tools

    Python 11 2

  3. molecularinformatics/roshambo Public

    Jupyter Notebook 76 12

  4. mispr-dataset Public

    Materials property datasets using high-throughput DFT simulations

    3 1

  5. nmr-dataset Public

    NMR dataset using DFT calculations with a mixed explicit/implicit solvation model

    1

  6. combat Public

    The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

    HTML 8

122 contributions in the last year

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Activity overview

Contributed to molmd/mispr, molmd/mdproptools, rashatwi/rashatwi and 2 other repositories
Loading A graph representing rashatwi's contributions from April 07, 2024 to April 11, 2025. The contributions are 99% commits, 1% pull requests, 0% issues, 0% code review.

Contribution activity

April 2025

Created 19 commits in 1 repository
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