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This content will become publicly available on April 11, 2019

Title: Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [3]
  1. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, 110 8th St., Troy, New York 12180, USA
  2. Center for Nanoscale Materials, Argonne National Laboratory, 9700 S. Cass Ave., Argonne, Illinois 60439, USA
  3. Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, Maryland 20899, USA
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1432740

Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, and Schwarz, Kathleen A. Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations. United States: N. p., Web. doi:10.1063/1.5024219.
Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, & Schwarz, Kathleen A. Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations. United States. doi:10.1063/1.5024219.
Sundararaman, Ravishankar, Letchworth-Weaver, Kendra, and Schwarz, Kathleen A. 2018. "Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations". United States. doi:10.1063/1.5024219.
@article{osti_1432740,
title = {Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations},
author = {Sundararaman, Ravishankar and Letchworth-Weaver, Kendra and Schwarz, Kathleen A.},
abstractNote = {},
doi = {10.1063/1.5024219},
journal = {Journal of Chemical Physics},
number = 14,
volume = 148,
place = {United States},
year = {2018},
month = {4}
}

Works referenced in this record:

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992
  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n