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path-integral molecular dynamics

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2 results in Keywords: path-integral molecular dynamics

Physical Chemistry

On the Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

Vinicius Cruzeiro, Andrew Wildman, Xiasong Li, Paesani Lab

Version 1 posted 23 December 2020

354

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Theoretical and Computational Chemistry

Realistic phase diagram of water from "first principles" data-driven quantum simulations

Sigbjørn L. Bore, Francesco Paesani

Version 2 posted 15 May 2023

1,074

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