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Computational crystallography
Open accessAbstract
Atomistic model calculations are now an established approach for the studies of structure-property relations.While for inorganic compounds, density functional theory-based calculations dominate, computationally more efficient "force field" models continue to maintain to play an important role as they allow to follow the trajectory of millions of atoms as a function of time.In this contribution, I will summarize some recent studies which represent the current state-of-the-art of investigations of structure-property relations of crystals with atomistic models.The emphasis will place on explaining how atomistic model calculations complement more traditional crystallographic investigations, and to compare advantages and limitations of various approaches.
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Cited by
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Agard, D. A., Hiraoka, Y., Shaw, P., & Sedat, J. W. (1989) · Methods in Cell Biology · doi:10.1016/s0091-679x(08)60986-3 · Cited by 649
The three‐dimensional structure of retinol‐binding protein.
Newcomer, M. E., Jones, T. A., Aqvist, J., Sundelin, J., Eriksson, U., Rask, L., & Peterson, P. A. (1984) · The EMBO Journal · doi:10.1002/j.1460-2075.1984.tb01995.x · Cited by 405
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Metadata
- Authors
- Winkler, B.
- Venue
- Acta Crystallographica Section A Foundations of Crystallography
- Published
- 2012-08-07
- Volume
- 68
- Issue
- a1
- Pages
- s9-s9
- ISSN
- 0108-7673 (ISSN-L)
- OpenAlex
- W4246627839
- Cited by
- 704
- References
- 0
- FWCI
- 0.17
- Type
- journal article
- Language
- en
- Open access
- bronze
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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.
