skip to main content

DOE PAGESDOE PAGES

Title: Hexagonal boron nitride and water interaction parameters

Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [1]
  1. Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
  2. Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801-3080, USA
Publication Date:
Grant/Contract Number:
FG02-12ER46875
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1249829

Wu, Yanbin, Wagner, Lucas K., and Aluru, Narayana R.. Hexagonal boron nitride and water interaction parameters. United States: N. p., Web. doi:10.1063/1.4947094.
Wu, Yanbin, Wagner, Lucas K., & Aluru, Narayana R.. Hexagonal boron nitride and water interaction parameters. United States. doi:10.1063/1.4947094.
Wu, Yanbin, Wagner, Lucas K., and Aluru, Narayana R.. 2016. "Hexagonal boron nitride and water interaction parameters". United States. doi:10.1063/1.4947094.
@article{osti_1249829,
title = {Hexagonal boron nitride and water interaction parameters},
author = {Wu, Yanbin and Wagner, Lucas K. and Aluru, Narayana R.},
abstractNote = {},
doi = {10.1063/1.4947094},
journal = {Journal of Chemical Physics},
number = 16,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Water Transport through Ultrathin Graphene
journal, April 2010
  • Suk, Myung E.; Aluru, N. R.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 10, p. 1590-1594
  • DOI: 10.1021/jz100240r

DREIDING: a generic force field for molecular simulations
journal, December 1990
  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188