---
_id: '33658'
abstract:
- lang: eng
text: We demonstrate how to fully ascribe Raman peaks simulated using ab
initio molecular dynamics to specific vibrations in the structure at finite temperatures
by means of Wannier functions. Here, we adopt our newly introduced method for
the simulation of the Raman spectra in which the total polarizability of the system
is expressed as a sum over Wannier polarizabilities. The assignment is then based
on the calculation of partial Raman activities arising from self- and/or cross-correlations
between different types of Wannier functions in the system. Different types of
Wannier functions can be distinguished based on their spatial spread. To demonstrate
the predictive power of this approach, we applied it to the case of a cyclohexane
molecule in the gas phase and were able to fully assign the simulated Raman peaks.
article_number: '1212'
author:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Partovi-Azar P, Kühne T. Full Assignment of Ab-Initio Raman Spectra at Finite
Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule
in Gas Phase. Micromachines. 2021;12(10). doi:10.3390/mi12101212'
apa: 'Partovi-Azar, P., & Kühne, T. (2021). Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase. Micromachines, 12(10), Article
1212. https://doi.org/10.3390/mi12101212'
bibtex: '@article{Partovi-Azar_Kühne_2021, title={Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase}, volume={12}, DOI={10.3390/mi12101212},
number={101212}, journal={Micromachines}, publisher={MDPI AG}, author={Partovi-Azar,
Pouya and Kühne, Thomas}, year={2021} }'
chicago: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines 12, no. 10 (2021). https://doi.org/10.3390/mi12101212.'
ieee: 'P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra
at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane
Molecule in Gas Phase,” Micromachines, vol. 12, no. 10, Art. no. 1212,
2021, doi: 10.3390/mi12101212.'
mla: 'Partovi-Azar, Pouya, and Thomas Kühne. “Full Assignment of Ab-Initio Raman
Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to
Cyclohexane Molecule in Gas Phase.” Micromachines, vol. 12, no. 10, 1212,
MDPI AG, 2021, doi:10.3390/mi12101212.'
short: P. Partovi-Azar, T. Kühne, Micromachines 12 (2021).
date_created: 2022-10-10T08:24:47Z
date_updated: 2022-10-10T08:24:57Z
department:
- _id: '613'
doi: 10.3390/mi12101212
intvolume: ' 12'
issue: '10'
keyword:
- Electrical and Electronic Engineering
- Mechanical Engineering
- Control and Systems Engineering
language:
- iso: eng
publication: Micromachines
publication_identifier:
issn:
- 2072-666X
publication_status: published
publisher: MDPI AG
status: public
title: 'Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier
Polarizabilities: Application to Cyclohexane Molecule in Gas Phase'
type: journal_article
user_id: '71051'
volume: 12
year: '2021'
...
---
_id: '27243'
author:
- first_name: Elmar
full_name: Moritzer, Elmar
id: '20531'
last_name: Moritzer
- first_name: André
full_name: Hirsch, André
id: '27599'
last_name: Hirsch
- first_name: K.
full_name: Günther, K.
last_name: Günther
- first_name: F.
full_name: Sonntag, F.
last_name: Sonntag
- first_name: U.
full_name: Klotzbach, U.
last_name: Klotzbach
- first_name: A.
full_name: Lasagni, A.
last_name: Lasagni
citation:
ama: Moritzer E, Hirsch A, Günther K, Sonntag F, Klotzbach U, Lasagni A. Universal
Micromachining Platform and Basic Technologies for the Manufacture and Marking
of Microphysiological Systems. Micromachines. 2017;(8. Jg. Heft 8):246.
apa: Moritzer, E., Hirsch, A., Günther, K., Sonntag, F., Klotzbach, U., & Lasagni,
A. (2017). Universal Micromachining Platform and Basic Technologies for the Manufacture
and Marking of Microphysiological Systems. Micromachines, 8. Jg. Heft
8, 246.
bibtex: '@article{Moritzer_Hirsch_Günther_Sonntag_Klotzbach_Lasagni_2017, title={Universal
Micromachining Platform and Basic Technologies for the Manufacture and Marking
of Microphysiological Systems}, number={8. Jg. Heft 8}, journal={Micromachines},
author={Moritzer, Elmar and Hirsch, André and Günther, K. and Sonntag, F. and
Klotzbach, U. and Lasagni, A.}, year={2017}, pages={246} }'
chicago: 'Moritzer, Elmar, André Hirsch, K. Günther, F. Sonntag, U. Klotzbach, and
A. Lasagni. “Universal Micromachining Platform and Basic Technologies for the
Manufacture and Marking of Microphysiological Systems.” Micromachines,
no. 8. Jg. Heft 8 (2017): 246.'
ieee: E. Moritzer, A. Hirsch, K. Günther, F. Sonntag, U. Klotzbach, and A. Lasagni,
“Universal Micromachining Platform and Basic Technologies for the Manufacture
and Marking of Microphysiological Systems,” Micromachines, no. 8. Jg. Heft
8, p. 246, 2017.
mla: Moritzer, Elmar, et al. “Universal Micromachining Platform and Basic Technologies
for the Manufacture and Marking of Microphysiological Systems.” Micromachines,
no. 8. Jg. Heft 8, 2017, p. 246.
short: E. Moritzer, A. Hirsch, K. Günther, F. Sonntag, U. Klotzbach, A. Lasagni,
Micromachines (2017) 246.
date_created: 2021-11-08T09:49:48Z
date_updated: 2022-01-06T06:57:36Z
department:
- _id: '9'
- _id: '367'
- _id: '321'
issue: 8. Jg. Heft 8
language:
- iso: eng
page: '246'
publication: Micromachines
publication_identifier:
issn:
- 2072-666X
status: public
title: Universal Micromachining Platform and Basic Technologies for the Manufacture
and Marking of Microphysiological Systems
type: journal_article
user_id: '44116'
year: '2017'
...