Quantum calculations(mainly DFT)and molecular dynamics are increasingly effective tools to evaluate the physical chemical properties of natural and bio-inspired compounds.Free Radical Scavenging Capacity.Thermodynamic...Quantum calculations(mainly DFT)and molecular dynamics are increasingly effective tools to evaluate the physical chemical properties of natural and bio-inspired compounds.Free Radical Scavenging Capacity.Thermodynamic parameters(mainly bond dissociation enthalpies(BDE)of the O-H phenolic bond)allowed an accurate prediction of the antioxidant capacities of展开更多
文摘Quantum calculations(mainly DFT)and molecular dynamics are increasingly effective tools to evaluate the physical chemical properties of natural and bio-inspired compounds.Free Radical Scavenging Capacity.Thermodynamic parameters(mainly bond dissociation enthalpies(BDE)of the O-H phenolic bond)allowed an accurate prediction of the antioxidant capacities of
