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Title: Reduction potential predictions of some aromatic nitrogen-containing molecules

Abstract

A descriptive relationship for computing reduction potentials of selected aromatic nitrogen-containing molecules is developed from their computed orbital energies.

Authors:
 [1];  [2];  [1]
  1. Joint Center for Energy Storage Research; Argonne National Laboratories; Argonne, USA; Materials Science Division; Argonne National Laboratory
  2. Joint Center for Energy Storage Research; Argonne National Laboratories; Argonne, USA; Department of Chemical Engineering; Massachusetts Institute of Technology
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; USDOE Office of Science - Office of Basic Energy Sciences - Joint Center for Energy Storage Research (JCESR)
OSTI Identifier:
1396025
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 4; Journal Issue: 101; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
density functional theory; non0aqueous redox flow battery; quinoxaline; reduction potentials

Citation Formats

Assary, Rajeev S., Brushett, Fikile R., and Curtiss, Larry A. Reduction potential predictions of some aromatic nitrogen-containing molecules. United States: N. p., 2014. Web. doi:10.1039/C4RA08563A.
Assary, Rajeev S., Brushett, Fikile R., & Curtiss, Larry A. Reduction potential predictions of some aromatic nitrogen-containing molecules. United States. doi:10.1039/C4RA08563A.
Assary, Rajeev S., Brushett, Fikile R., and Curtiss, Larry A. Wed . "Reduction potential predictions of some aromatic nitrogen-containing molecules". United States. doi:10.1039/C4RA08563A.
@article{osti_1396025,
title = {Reduction potential predictions of some aromatic nitrogen-containing molecules},
author = {Assary, Rajeev S. and Brushett, Fikile R. and Curtiss, Larry A.},
abstractNote = {A descriptive relationship for computing reduction potentials of selected aromatic nitrogen-containing molecules is developed from their computed orbital energies.},
doi = {10.1039/C4RA08563A},
journal = {RSC Advances},
issn = {2046-2069},
number = 101,
volume = 4,
place = {United States},
year = {2014},
month = {1}
}

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