Research output per year
Research output per year
Description
The xyz files were used for the ECD calculation in the paper :https://arxiv.org/abs/2007.08560
gsrun.py: ground-state calculation
td_calc.py: time -propagation for ECD
cdspecX.py: get rotatory strength for plotting
gsrun.py: ground-state calculation
td_calc.py: time -propagation for ECD
cdspecX.py: get rotatory strength for plotting
| Date made available | 1 Dec 2020 |
|---|---|
| Publisher | Zenodo |
Dataset Licences
- CC-BY-4.0
Research output
- 1 Article
-
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters
Makkonen, E., Rossi, T. P., Larsen, A. H., Lopez-Acevedo, O., Rinke, P., Kuisma, M. & Chen, X., 21 Mar 2021, In: Journal of Chemical Physics. 154, 11, 8 p., 114102.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile13 Citations (Scopus)152 Downloads (Pure)
Projects
- 3 Finished
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Quantum simulation of metal-organic nanosensors
Lopez Acevedo, O., Makkonen, E., Lehtomäki, J. & Marín Suárez, M.
01/09/2017 → 31/08/2019
Project: Academy of Finland: Other research funding
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Computational study of fluorescent silver clusters with implications for biosensing and bioimaging applications
Chen, X., Makkonen, E., Lehtomäki, J., Fang, L. & Muhli, H.
01/09/2017 → 30/09/2020
Project: Academy of Finland: Other research funding