Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide

Wendu Ding; Christian F. A Negre; Matthieu Koepf; Christopher Koenigsmann; Arunabh Batra; Latha Venkataraman; Gary W. Brudvig; Robert H. Crabtree; Charles A. Schmuttenmaer; Victor S. Batista

doi:10.1021/acs.jctc.5b00823

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Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide

Journal article

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Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide

Wendu Ding, Christian F. A Negre, Matthieu Koepf, Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Gary W. Brudvig, Robert H. Crabtree, Charles A. Schmuttenmaer and Victor S. Batista

Journal of Chemical Theory and Computation, Vol.11(12), p.5888-5896

12/08/2015

DOI: https://doi.org/10.1021/acs.jctc.5b00823

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Materials Science(36)

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Title: Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide
Authors/Creators - name: Wendu Ding
Christian F. A Negre
Matthieu Koepf
Christopher Koenigsmann
Arunabh Batra
Latha Venkataraman
Gary W. Brudvig
Robert H. Crabtree
Charles A. Schmuttenmaer
Victor S. Batista
Publication Details: Journal of Chemical Theory and Computation, Vol.11(12), p.5888-5896
Number of pages: 25 p.
Government Number: LA-UR-15-25235
Language: English
Resource Type: Journal article
DOI: https://doi.org/10.1021/acs.jctc.5b00823
Publication ISSN: 1549-9618
ISSN: 1549-9618