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A combined <i>ab initio</i> quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH<sub>3</sub>Cl + Cl<sup>−</sup> exchange reaction and gas phase protonation of polyethers
1.1K
Citations
19
References
1986
Year
Molecular KineticsChemical ThermodynamicsEngineeringPhysicsGas Phase ProtonationNatural SciencesEnergy MinimizationNew Local MinimaMolecular SimulationComputational ChemistryQuantum ChemistryChemistryMolecular Mechanical MethodComplex Molecular SystemsMolecular MechanicMolecular DynamicsMolecular Mechanical OptimizationsAb-initio Method
Abstract We present an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima. The approach is applied to the aqueous solution CH 3 Cl + Cl − exchange reaction and the gas phase protonation of polyethers.
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