Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

Title
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 23, Pages 234105
Publisher
AIP Publishing
Online
2016-06-22
DOI
10.1063/1.4953363

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