Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets

Journal:
The Journal of Physical Chemistry Letters
Published:
DOI:
10.1021/acs.jpclett.5c02404
Affiliations:
1
Authors:
2
Go to article
Institutions Authors Share
Boston College (BC), United States of America (USA)
2.000000
 1.00
Interested in Theoretical and Computational Chemistry?