Visualitza Departament: Química Física i Analítica by font "Physical Chemistry Chemical Physics, 2020, vol. 22, no 28."
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Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
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 ...