View R&D Publication Details

Department

Chemistry

Department

Chemistry

Authors

Varadharajan Srinivasan , Daniel Sebastiani

Title of Article

The Isotope-Effect in the Phase Transition of KH2PO4: New Insights from ab-initio Path-Integral Simulations

Title of journal

The Journal of Physical Chemistry (A,B, and C)

Year

2011

Volume

115

DOI

10.1021/jp202584p

Pages

0000 -- 0000

Keywords

path-integral molecular dynamics, Car-Parrinello molecular dynamics, ferroelectrics, hydrogen-bonding, quantum tunnelling, proton momentum distribution

Status

Active

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