Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution

Title
Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 12, Issue 7, Pages 3214-3227
Publisher
American Chemical Society (ACS)
Online
2016-06-01
DOI
10.1021/acs.jctc.6b00398

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