Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits.

Sauza-de la Vega, Arturo; Pandharkar, Riddhish; Stroscio, Gautam D; Sarkar, Arup; Truhlar, Donald G; Gagliardi, Laura

Sauza-de la Vega, Arturo; Pandharkar, Riddhish; Stroscio, Gautam D; Sarkar, Arup; Truhlar, Donald G; Gagliardi, Laura.

Afiliación

Sauza-de la Vega A; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Pandharkar R; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Stroscio GD; Argonne National Laboratory, Lemont, Illinois 60439, United States.
Sarkar A; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Truhlar DG; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Gagliardi L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

JACS Au ; 2(9): 2029-2037, 2022 Sep 26.

Article en En | MEDLINE | ID: mdl-36186551

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: JACS Au Año: 2022 Tipo del documento: Article País de afiliación: Estados Unidos

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