Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
(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:
https://lup.lub.lu.se/record/1401506
- author
- Holt, Asbjörn LU and Karlström, Gunnar LU
- organization
- publishing date
- 2009
- 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 Inc.
- external identifiers
-
- wos:000264573900009
- scopus:67149141928
- ISSN
- 0020-7608
- DOI
- 10.1002/qua.21950
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 303986e2-0c15-4133-9b9e-aaecfbcb983d (old id 1401506)
- date added to LUP
- 2016-04-01 11:43:25
- date last changed
- 2023-01-02 22:30:33
@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}}, keywords = {{intramolecular; intramolecule induction; Loprop; NEMO; force field; polarization}}, language = {{eng}}, number = {{6}}, pages = {{1255--1266}}, publisher = {{John Wiley & Sons Inc.}}, 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}}, doi = {{10.1002/qua.21950}}, volume = {{109}}, year = {{2009}}, }