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Title: Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT

Authors:
;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1397231
DOE Contract Number:  
SC0001086
Resource Type:
Journal Article
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 25; Journal Issue: 1; Related Information: Emc2 partners with Cornell University (lead); Lawrence Berkeley National Laboratory; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English

Citation Formats

Gunceler, Deniz, and Arias, T. A. Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT. United States: N. p., 2016. Web. doi:10.1088/0965-0393/25/1/015004.
Gunceler, Deniz, & Arias, T. A. Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT. United States. doi:10.1088/0965-0393/25/1/015004.
Gunceler, Deniz, and Arias, T. A. Mon . "Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT". United States. doi:10.1088/0965-0393/25/1/015004.
@article{osti_1397231,
title = {Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT},
author = {Gunceler, Deniz and Arias, T. A.},
abstractNote = {},
doi = {10.1088/0965-0393/25/1/015004},
journal = {Modelling and Simulation in Materials Science and Engineering},
issn = {0965-0393},
number = 1,
volume = 25,
place = {United States},
year = {2016},
month = {11}
}

Works referenced in this record:

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

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495