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
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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 AccessFile10 Citations (Scopus)75 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 AccessFile10 Citations (Scopus)154 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 AccessFile2 Citations (Scopus)64 Downloads (Pure)
Datasets
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Leveraging stochastic electronic structure methods at the exascale
Borda, E. L. (Creator), Abrusci, G. (Creator), Alavi, A. (Creator), Chilkuri, V. G. (Creator), Coppens, F. (Creator), Filippi, C. (Creator), Delval, A. (Creator), Hapka, M. (Creator), Hoffer, M. (Creator), Jalby, W. (Creator), Rios, P. L. (Creator), Nakano, K. (Creator), Castro, P. D. O. (Creator), Panades, R. (Creator), Pernal, K. (Creator), Posenitskiy, E. (Creator), Shinde, R. L. (Creator), Sokół, A. (Creator), Sorella, S. (Creator) & Scemama, A. (Creator), Zenodo, 23 Sept 2022
DOI: 10.5281/zenodo.7108146, https://zenodo.org/record/7108146
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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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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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 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
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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