The DOI matches its Crossref record; 43 of the 43 references it cites were found in a registry or an index.
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Abstract
Working out how to pack benzene in silico: Many organic compounds crystallize in several different energetically similar packing arrangements, or polymorphs. This complicates processes such as drug formulation that rely on reproducible crystallization. Yang et al. have now achieved the long-standing goal of calculating a crystal packing arrangement from first principles to an accuracy that can distinguish polymorphs (see the Perspective by Price). They used benzene as a prototypical test case and applied quantum chemical methods that improve estimates of multibody interactions. The results bode well for future applications of theory to optimization of crystallization protocols. Science , this issue p. 640 ; see also p. 619
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Cited by
B97-3c: A revised low-cost variant of the B97-D density functional method
Brandenburg, J. G., Bannwarth, C., Hansen, A., & Grimme, S. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5012601 · Cited by 760
Static and lattice vibrational energy differences between polymorphs
Nyman, J., & Day, G. M. (2015) · CrystEngComm · doi:10.1039/c5ce00045a · Cited by 438
The Shape of Full Configuration Interaction to Come
Eriksen, J. J. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c03225 · Cited by 66
Metadata
- Authors
- Yang, J., Hu, W., Usvyat, D., Matthews, D., Schütz, M., & Chan, G. K.-L.
- Venue
- Science
- Published
- 2014-08-08
- Volume
- 345
- Issue
- 6197
- Pages
- 640-643
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W1992942299
- Cited by
- 274
- References
- 43
- FWCI
- 17.80
- Type
- journal article
- Language
- en
- Open access
- closed
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