The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
A Major Advance in Crystal Structure Prediction
Abstract
A crystal ball? A new method for crystal structure prediction combines a tailor-made force field with a density functional theory method incorporating a van der Waals correction for dispersive interactions. In a blind test, the method predicts the correct crystal structure for all four compounds, one of which is a cocrystal. The picture shows the predicted structure of one of the compounds in green and the experimental structure in blue.
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Cites
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Cited by
Dispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Crystal Engineering: From Molecule to Crystal
Desiraju, G. R. (2013) · Journal of the American Chemical Society · doi:10.1021/ja403264c · Cited by 1,517
Crystal structure prediction from first principles
Woodley, S. M., & Catlow, R. (2008) · Nature Materials · doi:10.1038/nmat2321 · Cited by 733
Static and lattice vibrational energy differences between polymorphs
Nyman, J., & Day, G. M. (2015) · CrystEngComm · doi:10.1039/c5ce00045a · Cited by 438
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
Bardwell, D. A., Adjiman, C. S., Arnautova, Y. A., Bartashevich, E., Boerrigter, S. X. M., Braun, D. E., Cruz-Cabeza, A. J., Day, G. M., Della Valle, R. G., Desiraju, G. R., et al. (2011) · Acta Crystallographica Section B Structural Science · doi:10.1107/s0108768111042868 · Cited by 422
Self-citation
Metadata
- Authors
- Neumann, M. A., Leusen, F. J. J., & Kendrick, J.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2008-03-10
- Volume
- 47
- Issue
- 13
- Pages
- 2427-2430
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2114643453
- Cited by
- 349
- References
- 1
- FWCI
- 19.14
- Type
- journal article
- Language
- en
- Open access
- closed
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- Neumann, M. A., Leusen, F. J. J., & Kendrick, J. (2008). A Major Advance in Crystal Structure Prediction. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.200704247
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
