Listar QFA_Articles por autoría "4eaed7ce-6fff-4c42-b5a8-a425f7d43869"
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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 ...