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Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
Roca, Maite; Upfold, Catherine M.; Williams, Ian Royal Society of Chemistry (2020)Anharmonic effects upon vibrational frequencies and isotopic partition function ratios are modelled computationally by means of quantum mechanics/molecular mechanics (QM/MM) methods for two systems. First, the methyl ... -
Influence of Dielectric Environment upon Isotope Effects onGlycoside Heterolysis: Computational Evaluation and AtomicHessian Analysis
Świderek, Katarzyna; Porter, Alexander J.; Upfold, Catherine M.; Williams, Ian H. American Chemical Society (2019-12-30)Isotope effects depend upon the polarity of the bulk medium in which a chemical process occurs. Implicit solvent calculations with molecule-shaped cavities show that the equilibrium isotope effect (EIE) for heterolysis of ...