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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Ab initio/DFT and AIM studies on dual hydrogen-bonded complexes of 2-hydroxypyridine/2-pyridone tautomerism

Dong-ling Wu1, Lang Liu, Guang-fei Liu

  • 1Institute of Applied Chemistry, Xinjiang University, Urumqi 830046, People's Republic of China.

The Journal of Physical Chemistry. A
|May 29, 2007
PubMed

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