Advanced

Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization

Holt, Asbjörn LU and Karlström, Gunnar LU (2009) In International Journal of Quantum Chemistry 109(6). p.1255-1266
Abstract
The intermolecular electrostatic and induction energy of a NEMO potential which includes intramolecular polarization, are compared with a regular NEMO potential and a NEMO potential with configurationally dependent local properties. It is shown that the inclusion of intramolecular polarization improves the description of the intermolecular interactions when using the NEMO potential. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1255-1266, 2009
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
intramolecular, intramolecule induction, Loprop, NEMO, force field, polarization
in
International Journal of Quantum Chemistry
volume
109
issue
6
pages
1255 - 1266
publisher
John Wiley & Sons
external identifiers
  • wos:000264573900009
  • scopus:67149141928
ISSN
0020-7608
DOI
10.1002/qua.21950
language
English
LU publication?
yes
id
303986e2-0c15-4133-9b9e-aaecfbcb983d (old id 1401506)
date added to LUP
2009-06-15 11:04:52
date last changed
2017-04-09 03:29:34
@article{303986e2-0c15-4133-9b9e-aaecfbcb983d,
  abstract     = {The intermolecular electrostatic and induction energy of a NEMO potential which includes intramolecular polarization, are compared with a regular NEMO potential and a NEMO potential with configurationally dependent local properties. It is shown that the inclusion of intramolecular polarization improves the description of the intermolecular interactions when using the NEMO potential. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1255-1266, 2009},
  author       = {Holt, Asbjörn and Karlström, Gunnar},
  issn         = {0020-7608},
  keyword      = {intramolecular,intramolecule induction,Loprop,NEMO,force field,polarization},
  language     = {eng},
  number       = {6},
  pages        = {1255--1266},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization},
  url          = {http://dx.doi.org/10.1002/qua.21950},
  volume       = {109},
  year         = {2009},
}