Accurate computational electrochemistry from density functional theory and multiscale

Caro, Miguel (Principal investigator)

Department of Electrical Engineering and Automation

Status	Finished
Effective start/end date	01/09/2017 → 31/08/2020

13 Article

Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW
Golze, D., Hirvensalo, M., Hernández-León, P., Aarva, A., Etula, J., Susi, T., Rinke, P., Laurila, T. & Caro, M. A., 13 Jul 2022, In: Chemistry of Materials. 34, 14, p. 6240−6254
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
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58 Citations (Scopus)

241 Downloads (Pure)
Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats
Korpelin, V., Kiljunen, T., Melander, M. M., Caro, M. A., Kristoffersen, H. H., Mammen, N., Apaja, V. & Honkala, K., 24 Mar 2022, In: Journal of Physical Chemistry Letters. 13, 11, p. 2644-2652 9 p.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
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34 Citations (Web of Science)

198 Downloads (Pure)
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60
Muhli, H., Chen, X., Bartók, A. P., Hernández-León, P., Csányi, G., Ala-Nissila, T. & Caro, M. A., 6 Aug 2021, In: Physical Review B. 104, 5, 16 p., 054106.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
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57 Citations (Web of Science)

327 Downloads (Pure)

Data from Understanding X-ray spectroscopy of carbonaceous materials by combining experiments, density functional theory and machine learning. Parts I and II.
Aarva, A. (Creator), Zenodo, 28 Jan 2021
DOI: 10.5281/zenodo.4476343, https://doi.org/10.5281/zenodo.4476344
Dataset
Amorphous carbon films generated through simulated deposition with GAP from 1eV to 100eV
Caro Bayo, M. (Creator), Zenodo, 15 Jun 2020
DOI: 10.5281/zenodo.3778153
Dataset
GAP-20 machine learning force field for phosphorus
Deringer, V. L. (Creator), Caro Bayo, M. (Creator) & Csányi, G. (Creator), Zenodo, 13 Oct 2020
DOI: 10.5281/zenodo.4003703
Dataset