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Title: Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

Authors:
; ;
Publication Date:
OSTI Identifier:
1210461
DOE Contract Number:
SC0012702
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Chem. Theory Comput.; Journal Volume: 10 (12); Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington
Research Org:
Energy Frontier Research Centers (EFRC); Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org:
USDOE SC Office of Basic Energy Sciences (SC-22)
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)