The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –Olex2 dissected
Open accessAbstract
This paper describes the mathematical basis for olex2.refine, the new refinement engine which is integrated within the Olex2 program. Precise and clear equations are provided for every computation performed by this engine, including structure factors and their derivatives, constraints, restraints and twinning; a general overview is also given of the different components of the engine and their relation to each other. A framework for adding multiple general constraints with dependencies on common physical parameters is described. Several new restraints on atomic displacement parameters are also presented.
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Cites
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Cited by
Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
Kjær, K. S., Kaul, N., Prakash, O., Chábera, P., Rosemann, N. W., Honarfar, A., Gordivska, O., Fredin, L. A., Bergquist, K.-E., Häggström, L., et al. (2019) · Science · doi:10.1126/science.aau7160 · Cited by 396
Metadata
- Authors
- Bourhis, L. J., Dolomanov, O. V., Gildea, R. J., Howard, J. A. K., & Puschmann, H.
- Venue
- Acta Crystallographica Section A Foundations and Advances
- Published
- 2015-01-01
- Volume
- 71
- Issue
- 1
- Pages
- 59-75
- ISSN
- 2053-2733 (ISSN-L)
- OpenAlex
- W2142787097
- Cited by
- 1,911
- References
- 16
- FWCI
- 25.02
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Bourhis, L. J., Dolomanov, O. V., Gildea, R. J., Howard, J. A. K., & Puschmann, H. (2015). The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –Olex2 dissected. Acta Crystallographica Section A Foundations and Advances. https://doi.org/10.1107/s2053273314022207
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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