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Editorial special issue on "Quantum Mechanics in Industry".

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  • Additional Information
    • Abstract:
      Any continuum solvation model suffers from the issue not correctly describing strong and highly directed interactions of polar ligand functional groups with solvent molecules. Central to the small molecules in pharmaceuticals and agrochemicals are also isomerism, conformation, tautomer and protomer state, all of them crucially depending on solvation. When being invited to guest edit a special journal issue on I Quantum Mechanics in Industry i I spontaneously agreed to the task to promote the visibility and usage of an arsenal of methods that is often seen as costly, complicated and too slow for routine application but has the potential to explain many chemical phenomena where empirical methods and machine learning fail. [Extracted from the article]