#QM_MM
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🔗 Learn more / docs: sharc-md.org
📄 Full changelog: sharc-md.org?page_id=1454...
📥 Download: github.com/sharc-md/sha...

#SHARC #CompChem #MolecularDynamics #MachineLearning #QM_MM #OpenSourceScience
SHARC4.0 | Surface Hopping including Arbitrary Couplings created by the González group
sharc-md.org
May 26, 2025 at 11:13 PM
bhkenlo.bsky.social
Tetrahedral Cu(I) Complexes for Thermally Activated Delayed Fluorescence: A Density Functional Benchmark Study with QM/MM Models | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Eskelinen and Karttunen #copper #TADF #QM_MM #ORCA #DFT #TDDFT #blue_shifts
May 2, 2025 at 4:21 AM