A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethers
作者： U. Chandra Singh , Peter A. Kollman
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摘要: … , which are held fixed during molecular mechanical optimi~ation~,~ or fitting … mechanical” simulations.” Our contribution here is to show how ab initio and molecular mechanical methods …
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