The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Free Energy of Spin-Crossover Complexes Calculated with Density Functional Methods
Abstract
A set of iron(II) complexes that exhibit a temperature-dependent spin-crossover between the low-spin and the high-spin state were studied by density functional methods. The total electronic energy, the zero-point vibrational energy, and the entropy were calculated in order to determine the free energy. While the calculated total energy differences between the two spin states have significant errors, qualitative agreement is achieved for the zero-point vibrational energy differences and the entropy differences.
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Cites
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
Miehlich, B., Savin, A., Stoll, H., & Preuss, H. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)87234-3 · Cited by 7,295
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
Perdew, J. P., Burke, K., & Wang, Y. (1996) · Physical Review B · doi:10.1103/physrevb.54.16533 · Cited by 6,861
Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms
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Thermal and Optical Switching of Iron( II ) Complexes
Gütlich, P., Hauser, A., & Spiering, H. (1994) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199420241 · Cited by 2,146
Cited by
Molecular spin crossover phenomenon: recent achievements and prospects
Bousseksou, A., Molnár, G., Salmon, L., & Nicolazzi, W. (2011) · Chemical Society Reviews · doi:10.1039/c1cs15042a · Cited by 1,379
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
The spin-states and spin-transitions of mononuclear iron(II) complexes of nitrogen-donor ligands
Halcrow, M. A. (2007) · Polyhedron · doi:10.1016/j.poly.2007.03.033 · Cited by 304
Complete-graph tensor network states: a new fermionic wave function ansatz for molecules
Marti, K. H., Bauer, B., Reiher, M., Troyer, M., & Verstraete, F. (2010) · New Journal of Physics · doi:10.1088/1367-2630/12/10/103008 · Cited by 87
Metadata
- Authors
- Paulsen, H., Duelund, L., Winkler, H., Toftlund, H., & Trautwein, A. X.
- Venue
- Inorganic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-03-28
- Volume
- 40
- Issue
- 9
- Pages
- 2201-2203
- ISSN
- 0020-1669 (ISSN-L)
- 1520-510X
- OpenAlex
- W1973404325
- Cited by
- 278
- References
- 5
- FWCI
- 6.14
- Type
- journal article
- Language
- en
- Open access
- closed
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- Paulsen, H., Duelund, L., Winkler, H., Toftlund, H., & Trautwein, A. X. (2001). Free Energy of Spin-Crossover Complexes Calculated with Density Functional Methods. Inorganic Chemistry. https://doi.org/10.1021/ic000954q
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