English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Nuclear quantum effects, such as zero-point energy and tunneling, causesignificant changes to the structure and dynamics of hydrogen bonded systemssuch as liquid water. However, due to the current inability to simulate liquidwater using an exact description of its electronic structure, the interplaybetween nuclear and electronic quantum effects remains unclear. Here we usesimulations that incorporate the quantum mechanical nature of both the nucleiand electrons to provide a fully ab initio determination of the particlequantum kinetic energies, free energy change upon exchanging hydrogen fordeuterium and the isotope fractionation ratio in water. These properties, whichselectively probe the quantum nature of the nuclear degrees of freedom, allowus to make direct comparison to recent experiments and elucidate how electronicexchange and correlation and nuclear quantum fluctuations determine thestructure of the hydrogen bond in water.

Quantum fluctuations and isotope effects in ab initio descriptions of water