Towards a converged strategy for including microsolvation in reaction mechanism calculations
Rebecca Sure, Moad el Mahdali, Alex J. Plajer, Peter Deglmann
Topics & Concepts
SolvationChemistryComputational chemistryWorkflowComputer scienceComputationImplicit solvationSolventSolvent effectsBiochemical engineeringAlgorithmOrganic chemistryEngineeringDatabaseFree Radicals and AntioxidantsChemical Reaction MechanismsChemical and Physical Properties in Aqueous Solutions