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A molecule wired: Electrostatic investigation

Hansen, Thorsten ; Pedersen, Thomas LU and Mikkelsen, Kurt V (2005) In Chemical Physics Letters 405(1-3). p.118-122
Abstract
We present calculations of ground state and excitation energies for ethene between metal electrodes. The model determines the effects of the electrodes by incorporating a heterogeneous and structured solvation model with the quantum mechanical description of the molecular system. The effects of the electrodes are of electrostatic origin and an external bias can be applied enabling a close connection to the actual physical process related to the measurements of charge transport in molecules located between electrodes.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
405
issue
1-3
pages
118 - 122
publisher
Elsevier
external identifiers
  • wos:000228078700022
  • scopus:16244385677
ISSN
0009-2614
DOI
10.1016/j.cplett.2005.01.104
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
ee8d48b5-6e3c-47ac-85d2-14d0b5199876 (old id 141618)
date added to LUP
2016-04-01 17:03:31
date last changed
2020-01-12 20:00:31
@article{ee8d48b5-6e3c-47ac-85d2-14d0b5199876,
  abstract     = {We present calculations of ground state and excitation energies for ethene between metal electrodes. The model determines the effects of the electrodes by incorporating a heterogeneous and structured solvation model with the quantum mechanical description of the molecular system. The effects of the electrodes are of electrostatic origin and an external bias can be applied enabling a close connection to the actual physical process related to the measurements of charge transport in molecules located between electrodes.},
  author       = {Hansen, Thorsten and Pedersen, Thomas and Mikkelsen, Kurt V},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {118--122},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {A molecule wired: Electrostatic investigation},
  url          = {http://dx.doi.org/10.1016/j.cplett.2005.01.104},
  doi          = {10.1016/j.cplett.2005.01.104},
  volume       = {405},
  year         = {2005},
}