An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

Published 2009 View Full Article

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Title
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 6, Issue 1, Pages 266-278
Publisher
American Chemical Society (ACS)
Online
2009-12-19
DOI
10.1021/ct900422c

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