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Full-Text Articles in Physical Chemistry
Development And Application Of Combined Quantum Mechanical And Molecular Mechanical Methods, Rui Lai
Development And Application Of Combined Quantum Mechanical And Molecular Mechanical Methods, Rui Lai
Department of Chemistry: Dissertations, Theses, and Student Research
Compromising of computational cost and accuracy, combined quantum mechanical and molecular mechanical (QM/MM) methods are practical methods for studying large molecular systems. The use of induced dipole polarizable force fields can significantly improve the accuracy of MM and QM/MM methods. However, induced dipole models tend to overestimate the polarization energy at short interaction distances. Damping functions can be applied to reduce the over polarization. MM-MM damping schemes have been developed to correct the overestimated polarization between MM atoms; QM-MM damping scheme has not been developed. In this thesis, a QM-MM damping scheme is developed for the damping of the MM …
Quantum Mechanical And Molecular Mechanical Study Of Solvent Effects, Dejun Si
Quantum Mechanical And Molecular Mechanical Study Of Solvent Effects, Dejun Si
Department of Chemistry: Dissertations, Theses, and Student Research
Intermolecular interaction and solvent effects play important roles in determining physical and chemical properties of molecular systems, and must be considered in relevant quantum mechanical (QM) calculations. Due to the high computational cost, full and rigorous QM treatment of both solute and solvent molecules is impractical. Computationally efficient molecular mechanical (MM) methods can be used to describe solvent effects, and combined into QM methods to formulate QM/MM methods. Classical force field method and reaction-field method are the two most popular MM methods. However, the issue of effectively combining MM methods with high-level QM methods remains unsolved. This thesis presents several …