Research output per year
Research output per year
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Dive into the research topics where Computational Materials Science is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Research output
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Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI3
Xue, H., Vicent-Luna, J. M., Tao, S. & Brocks, G., 5 Jan 2023, In: The Journal of physical chemistry C. 127, 2, p. 1189-1197 9 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile24 Citations (Scopus)258 Downloads (Pure) -
Critical Influence of Organic A′-Site Ligand Structure on 2D Perovskite Crystallization
Qin, Z., Xue, H., Qin, M., Li, Y., Wu, X., Wu, W. R., Su, C. J., Brocks, G., Tao, S. & Lu, X., Mar 2023, In: Small. 19, 12, 11 p., 2206787.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile15 Citations (Scopus)323 Downloads (Pure) -
Density functional theory study of the structural and electronic properties of single and double acceptor dopants in MX2 monolayers
Gao, Y. & Kelly, P. J., 15 Dec 2023, In: Physical Review B. 108, 24, 245421.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Citations (Scopus)243 Downloads (Pure)
Datasets
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CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3
Bokdam, M. (Creator), Lahnsteiner, J. (Creator) & Rang, M. (Creator), 4TU.Centre for Research Data, 15 Dec 2023
DOI: 10.4121/02c647b6-c6cb-4e45-b7d5-287853152c47, https://data.4tu.nl/datasets/02c647b6-c6cb-4e45-b7d5-287853152c47 and one more link, https://data.4tu.nl/datasets/02c647b6-c6cb-4e45-b7d5-287853152c47/1 (show fewer)
Dataset
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Minimalistic MAPbX3 database for force field training
Bokdam, M. (Creator), 4TU.Centre for Research Data, 25 Jun 2021
DOI: 10.4121/14710323, https://data.4tu.nl/articles/_/14710323 and 2 more links, https://doi.org/10.4121/14710323.v1, https://data.4tu.nl/articles/_/14710323/1 (show fewer)
Dataset
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Championing stochastic electronic structure methods with CHAMP
Shinde, R. (Creator), Landinez, E. (Creator), Shepard, S. (Creator), Cuzzocrea, A. (Creator), Scemama, A. (Creator) & Filippi, C. (Creator), Zenodo, 15 Sept 2022
DOI: 10.5281/zenodo.7107334, https://zenodo.org/record/7107334
Dataset
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Temperature dependent spin-transport through a Py|Pt interface: A first principles study
Gupta, K. (Speaker), Wesselink, R. J. H. (Contributor), Yuan, Z. (Contributor) & Kelly, P. J. (Contributor)
30 May 2018Activity: Talk or presentation › Oral presentation
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Spin transport through interfaces: how temperature matters
Gupta, K. (Speaker), Wesselink, R. J. H. (Contributor), Yuan, Z. (Contributor) & Kelly, P. J. (Contributor)
4 Sept 2018Activity: Talk or presentation › Oral presentation
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Spin diffusion in 5d transition metals as a function of temperature
Sasidharan Nair, R. (Speaker), Barati, E. (Contributor), Gupta, K. (Contributor) & Kelly, P. J. (Contributor)
30 May 2018Activity: Talk or presentation › Oral presentation