The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
Abstract
A semiempirical addition of dispersive forces to conventional density functionals (DFT‐D) has been implemented into a pseudopotential plane‐wave code. Test calculations on the benzene dimer reproduced the results obtained by using localized basis set, provided that the latter are corrected for the basis set superposition error. By applying the DFT‐D/plane‐wave approach a substantial agreement with experiments is found for the structure and energetics of polyethylene and graphite, two typical solids that are badly described by standard local and semilocal density functionals. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Thermal Contraction and Disordering of the Al(110) Surface
Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.3296 · Cited by 1,255
Cited by
Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp106469x · Cited by 1,121
Lu, B., Guo, L., Wu, F., Peng, Y., Lu, J. E., Smart, T. J., Wang, N., Finfrock, Y. Z., Morris, D., Zhang, P., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-08419-3 · Cited by 629
Yettapu, G. R., Talukdar, D., Sarkar, S., Swarnkar, A., Nag, A., Ghosh, P., & Mandal, P. (2016) · Nano Letters · doi:10.1021/acs.nanolett.6b01168 · Cited by 594
A Series of Isoreticular, Highly Stable, Porous Zirconium Oxide Based Metal–Organic Frameworks
Guillerm, V., Ragon, F., Dan‐Hardi, M., Devic, T., Vishnuvarthan, M., Campo, B., Vimont, A., Clet, G., Yang, Q., Maurin, G., et al. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201204806 · Cited by 499
Self-citationPietrucci, F., & Saitta, A. M. (2015) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1512486112 · Cited by 144
Metadata
- Authors
- Barone, V., Casarin, M., Forrer, D., Pavone, M., Sambi, M., & Vittadini, A.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2008-09-10
- Volume
- 30
- Issue
- 6
- Pages
- 934-939
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2154050850
- Cited by
- 805
- References
- 2
- FWCI
- 9.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- Barone, V., Casarin, M., Forrer, D., Pavone, M., Sambi, M., & Vittadini, A. (2009). Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.21112
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