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Our new paper introducing LEDAW, a Python tool for automated Local Energy Decomposition (LED) workflows, is now published in JCIM!
pubs.acs.org/doi/10.1021/...
@ACSPublications
pubs.acs.org/doi/10.1021/...
@ACSPublications
LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions
Accurate interaction energies can be obtained using high-level quantum chemical methods such as DLPNO–CCSD(T) and its HFLD variant in ORCA. The local energy decomposition (LED) scheme helps interpret ...
pubs.acs.org
August 28, 2025 at 7:52 AM
Our new paper introducing LEDAW, a Python tool for automated Local Energy Decomposition (LED) workflows, is now published in JCIM!
pubs.acs.org/doi/10.1021/...
@ACSPublications
pubs.acs.org/doi/10.1021/...
@ACSPublications