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@sdonglab

Dong Lab

Computational chemistry research group at Northeastern University

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  1. molextract molextract Public

    Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

    Python 10 1

  2. molUP molUP Public

    Forked from BioSIM-Research-Group/molUP

    molUP is a VMD extension that provides a simple manner for loading and saving Gaussian files, and analyze related results.

    Tcl 1

  3. DM-AS-Chooser DM-AS-Chooser Public

    Automatically selects an active space for multireference methods

    Python 1

  4. pdbxyz-xyzpdb pdbxyz-xyzpdb Public

    Forked from emleddin/pdbxyz-xyzpdb

    Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.

    Python

  5. SymmetryAdaptedXBK SymmetryAdaptedXBK Public

    Symmetry-Adapted XBK Method for Electronic Structure Theory on Quantum Annealers

    Jupyter Notebook

  6. LNKD LNKD Public

    Resource efficient algorithm for predicting polymer crosslinking

    Python

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