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20162020
most citedUncertainty estimation for molecular dynamics and sampling

101 citations · 106 across the 3 of their papers we have counts for

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cond-mat.mtrl-sci2016

Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

Edgar A. Engel, Bartomeu Monserrat, Richard J. Needs

Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-order…