Towards accurate computational experimentation: machine-learning-driven simulation of nanocarbon synthesis

Caro, Miguel (Principal investigator)
Zarrouk, Tigany (Project Member)
Muhli, Heikki (Project Member)
Wang, Yanzhou (Project Member)
Heinolainen, Anni (Project Member)
Jana, Richard (Project Member)
Hernandez Leon, Patricia (Project Member)
Kondati Natarajan, Suresh (Project Member)

Department of Chemistry and Materials Science

Acronym	COMPEX
Status	Finished
Effective start/end date	01/09/2019 → 31/08/2023

Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
Muhli, H., Ala-Nissila, T. & Caro, M. A., 3 Feb 2025, In: Physical Review B. 111, 5, p. 1-21 21 p., 054103.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
2 Citations (Scopus)

73 Downloads (Pure)
Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics
Wang, Y., Fan, Z., Qian, P., Caro, M. A. & Ala-Nissila, T., 1 Mar 2025, In: Physical Review B. 111, 9, p. 1-15 15 p., 094205.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
15 Citations (Scopus)

184 Downloads (Pure)
Cluster-based multidimensional scaling embedding tool for data visualization
Hernandez Leon, P. & Caro, M. A., 9 May 2024, In: Physica Scripta . 99, 6, 20 p., 066004.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
3 Citations (Scopus)

128 Downloads (Pure)

Atomic structures derived from high-temperature and -pressure transformations from C60 fullerenes
Caro, M. A. (Creator), Zenodo, 18 Aug 2022
DOI: 10.5281/zenodo.7006223, https://zenodo.org/record/7006223
Dataset
GAP interatomic potential for amorphous carbon
Caro Bayo, M. (Creator), Zenodo, 25 Aug 2020
DOI: 10.5281/zenodo.4000210, https://zenodo.org/records/5243184
Dataset
General purpose Gaussian approximation potential for P with Hirshfeld volumes for vdW corrections
Muhli, H. (Creator) & Caro, M. A. (Creator), Zenodo, 30 Oct 2024
DOI: 10.5281/zenodo.14013796, https://zenodo.org/records/14013797
Dataset