Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation

Rodrigo A. Vargas-Hernández*, Kjell Jorner, Robert Pollice, Alán Aspuru-Guzik

*Corresponding author for this work

    Research output: Contribution to journal › Article › Academic › peer-review

    10 Citations (Scopus)
    123 Downloads (Pure)

    Fingerprint

    Dive into the research topics of 'Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation'. Together they form a unique fingerprint.

    Engineering

    Physics

    Chemistry

    Material Science

    Chemical Engineering

    Keyphrases