most citedThe Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water

327 citations · 327 across the 1 of their papers we have counts for

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cond-mat.soft2014★ 327 cited

The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water

Robert A. DiStasio, Biswajit Santra, Zhaofeng Li +2

In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy o…