Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

TitleGeneralization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory
Publication TypeJournal Article
Year of Publication2012
AuthorsDunnington, BD, Schmidt, JR
JournalJournal of Chemical Theory and Computation
Volume8
Pagination1902-1911
Date PublishedJun
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000305092400005