Publication | Open Access

A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction

Materials ScienceChemical EngineeringEngineeringChemical AnalysisNatural SciencesMolecular PropertyChemometricsChemical ReactivityPhysical ChemistryReactivity (Chemistry)Computational ChemistryQuantum ChemistryChemistryTunable Qm/mm ApproachPhysico-chemical Properties Prediction