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 AccessFile20 Citations (Scopus)226 Downloads (Pure)
Projects
- 3 Finished
-
PLASMOCAT: PLASMOCAT
Rossi, T. (Principal investigator)
01/09/2020 → 31/08/2023
Project: Academy of Finland: Other research funding
-
Quantum simulation of metal-organic nanosensors
Lopez Acevedo, O. (Principal investigator), Lehtomäki, J. (Project Member), Makkonen, E. (Project Member) & Marín Suárez, M. (Project Member)
01/09/2017 → 31/08/2019
Project: Academy of Finland: Other research funding
-
Computational study of fluorescent silver clusters with implications for biosensing and bioimaging applications
Chen, X. (Principal investigator), Makkonen, E. (Project Member), Lehtomäki, J. (Project Member), Fang, L. (Project Member) & Muhli, H. (Project Member)
01/09/2017 → 30/09/2020
Project: Academy of Finland: Other research funding