How can Quantum chemical and theoretical calculations performed for polymer? For example, during the using of poly (4-vinylpyridine) or poly (4-vinylpyridine isopentyl bromide) as a corrosion inhibitors for metals in acidic solutions.
Prof Annes is very correct, the quantum chemical calculations or theoretical studies can be done via MD-simulation / DFT modeling. This is achieved by detailed optimization of the polymer chemical composition and its adsorption energy/ ( electron transfer etc).