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- [6] Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation StudyJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (12) : 6472 - 6483Prasetyo, NikoHofer, Thomas S.