Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Abstract
The application of newly developed first-principle modeling techniques to liquid
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* Corresponding authors
a
Institute of Physical Chemistry, Johannes Gutenberg University Mainz, Staudingerweg 7, D-55128 Mainz, Germany
E-mail:
rustam@khaliullin.com, kuehne@uni-mainz.de
b Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudingerweg 7, D-55128 Mainz, Germany
The application of newly developed first-principle modeling techniques to liquid
R. Z. Khaliullin and T. D. Kühne, Phys. Chem. Chem. Phys., 2013, 15, 15746 DOI: 10.1039/C3CP51039E
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