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Predicting the hydrogen bond strength from water reorientation dynamics at short timescales
chemical-physicscomputational-physicsdisordered-systems-and-neural-networkssoft-condensed-matterstatistical-mechanics
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air interface to experimentally measurable observables, such as the
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