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Calculating hyperfine couplings in large ionic crystals containing hundreds of QM atoms: subsystem DFT is the key.
Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele.
Affiliation
  • Kevorkyants R; Department of Chemistry, Rutgers University , Newark, New Jersey 07102, United States.
J Phys Chem B ; 117(45): 13967-74, 2013 Nov 14.
Article in En | MEDLINE | ID: mdl-24131238
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem B Journal subject: QUIMICA Year: 2013 Document type: Article Affiliation country: United States Country of publication: United States
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem B Journal subject: QUIMICA Year: 2013 Document type: Article Affiliation country: United States Country of publication: United States