Research output per year
Research output per year
Project Details
Description
In this project we will study two types of silver nanoclusters by computer simulations. One type is stabilized by DNA, the other is protected by small molecules. They hold great potential applications as sensing toxic metal ions, small molecules and even gene. They could also be used for biological imaging. Our study will help to design these fascinating nano-materials on atomic level.
| Status | Finished |
|---|---|
| Effective start/end date | 01/09/2017 → 30/09/2020 |
Collaborative partners
- Aalto University (lead)
- Suomen Akatemia (Project partner)
Fingerprint
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Research output
- 8 Article
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Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization
Fang, L., Guo, X., Todorovic, M., Rinke, P. & Chen, X., 13 Feb 2023, In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 63, 3, p. 745-752 8 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile13 Downloads (Pure) -
Molecular Conformer Search with Low-Energy Latent Space
Guo, X., Fang, L., Xu, Y., Duan, W., Rinke, P., Todorović, M. & Chen, X., 12 Jul 2022, In: Journal of Chemical Theory and Computation. 18, 7, p. 4574−4585Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile2 Citations (Scopus)42 Downloads (Pure) -
Absolute configuration retention of a configurationally labile ligand during dynamic processes of thiolate protected gold clusters
Wang, Y., Makkonen, E., Chen, X. & Burgi, T., 21 Jul 2021, In: Chemical Science. 12, 27, p. 9413–9419 7 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile4 Citations (Scopus)46 Downloads (Pure)
Datasets
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Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
Makkonen, E. (Creator), Rossi, T. (Creator), Larsen, A. H. (Creator), Lopez Acevedo, O. (Creator), Rinke, P. (Creator) & Chen, X. (Creator), Zenodo, 1 Dec 2020
Dataset
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GAP interatomic potential for C60
Muhli, H. (Creator) & Caro Bayo, M. (Contributor), Zenodo, 2021
DOI: 10.5281/zenodo.4616343, https://zenodo.org/record/4616343
Dataset