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Explicit solute–solvent interactions: MD simulations and TD-DFT are used to determine the solvent dependence of the optical rotatory dispersion (ORD) for methyloxirane in water (see figure). The inclusion of explicit solute–solvent interactions is essential to describe the influence of the solvent on the OR of the system and the MD simulations provide a suitable means to analyze and predict chiroptical solvation effects.
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Mukhopadhyay et al. (2006) studied this question.
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