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Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

Marc Van Houteghem UGent, Toon Verstraelen UGent, An Ghysels UGent, Louis Vanduyfhuys UGent, Michel Waroquier UGent and Veronique Van Speybroeck UGent (2012) JOURNAL OF CHEMICAL PHYSICS. 137(10).
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
GENERALIZED GRADIENT APPROXIMATION, DENSITY-FUNCTIONAL THEORY, SOLVENT ELECTROSTATIC POTENTIALS, 1ST PRINCIPLES SIMULATIONS, FREE SCF ALGORITHM, AB-INITIO, NEUTRON-DIFFRACTION, INTERMOLECULAR INTERACTIONS, VIBRATIONAL FREQUENCIES, STRUCTURE REFINEMENT
journal title
JOURNAL OF CHEMICAL PHYSICS
J. Chem. Phys.
volume
137
issue
10
article_number
104506
pages
11 pages
Web of Science type
Article
Web of Science id
000309100400033
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
3.164 (2012)
JCR rank
8/34 (2012)
JCR quartile
1 (2012)
ISSN
0021-9606
DOI
10.1063/1.4749929
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
3006357
handle
http://hdl.handle.net/1854/LU-3006357
date created
2012-10-04 13:55:38
date last changed
2012-10-29 12:33:51
@article{3006357,
  articleno    = {104506},
  author       = {Van Houteghem, Marc and Verstraelen, Toon and Ghysels, An and Vanduyfhuys, Louis and Waroquier, Michel and Van Speybroeck, Veronique},
  issn         = {0021-9606},
  journal      = {JOURNAL OF CHEMICAL PHYSICS},
  keyword      = {GENERALIZED GRADIENT APPROXIMATION,DENSITY-FUNCTIONAL THEORY,SOLVENT ELECTROSTATIC POTENTIALS,1ST PRINCIPLES SIMULATIONS,FREE SCF ALGORITHM,AB-INITIO,NEUTRON-DIFFRACTION,INTERMOLECULAR INTERACTIONS,VIBRATIONAL FREQUENCIES,STRUCTURE REFINEMENT},
  language     = {eng},
  number       = {10},
  pages        = {11},
  title        = {Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol},
  url          = {http://dx.doi.org/10.1063/1.4749929},
  volume       = {137},
  year         = {2012},
}

Chicago
Van Houteghem, Marc, Toon Verstraelen, An Ghysels, Louis Vanduyfhuys, Michel Waroquier, and Veronique Van Speybroeck. 2012. “Analysis of the Basis Set Superposition Error in Molecular Dynamics of Hydrogen-bonded Liquids: Application to Methanol.” Journal of Chemical Physics 137 (10).
APA
Van Houteghem, M., Verstraelen, T., Ghysels, A., Vanduyfhuys, L., Waroquier, M., & Van Speybroeck, V. (2012). Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol. JOURNAL OF CHEMICAL PHYSICS, 137(10).
Vancouver
1.
Van Houteghem M, Verstraelen T, Ghysels A, Vanduyfhuys L, Waroquier M, Van Speybroeck V. Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol. JOURNAL OF CHEMICAL PHYSICS. 2012;137(10).
MLA
Van Houteghem, Marc, Toon Verstraelen, An Ghysels, et al. “Analysis of the Basis Set Superposition Error in Molecular Dynamics of Hydrogen-bonded Liquids: Application to Methanol.” JOURNAL OF CHEMICAL PHYSICS 137.10 (2012): n. pag. Print.