skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: An analysis of hydrated proton diffusion in ab initio molecular dynamics

Authors:
 [1];  [2];  [1]
  1. Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, Chicago, Illinois 60637, USA
  2. Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228466
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 1; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Tse, Ying-Lung Steve, Knight, Chris, and Voth, Gregory A. An analysis of hydrated proton diffusion in ab initio molecular dynamics. United States: N. p., 2015. Web. doi:10.1063/1.4905077.
Tse, Ying-Lung Steve, Knight, Chris, & Voth, Gregory A. An analysis of hydrated proton diffusion in ab initio molecular dynamics. United States. doi:10.1063/1.4905077.
Tse, Ying-Lung Steve, Knight, Chris, and Voth, Gregory A. Wed . "An analysis of hydrated proton diffusion in ab initio molecular dynamics". United States. doi:10.1063/1.4905077.
@article{osti_1228466,
title = {An analysis of hydrated proton diffusion in ab initio molecular dynamics},
author = {Tse, Ying-Lung Steve and Knight, Chris and Voth, Gregory A.},
abstractNote = {},
doi = {10.1063/1.4905077},
journal = {The Journal of Chemical Physics},
number = 1,
volume = 142,
place = {United States},
year = {Wed Jan 07 00:00:00 EST 2015},
month = {Wed Jan 07 00:00:00 EST 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4905077

Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001