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Kessler, Eva M. V., Schmitt, Sebastian, van Wüllen, Christoph (2013) Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions. The Journal of Chemical Physics, 139 (18). 184110pp. doi:10.1063/1.4828727

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Reference TypeJournal (article/letter/editorial)
TitleBroken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions
JournalThe Journal of Chemical Physics
AuthorsKessler, Eva M. V.Author
Schmitt, SebastianAuthor
van Wüllen, ChristophAuthor
Year2013 (November 14)Volume139
Issue18
PublisherAIP Publishing
DOIdoi:10.1063/1.4828727Search in ResearchGate
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Mindat Ref. ID2363795Long-form Identifiermindat:1:5:2363795:9
GUID0
Full ReferenceKessler, Eva M. V., Schmitt, Sebastian, van Wüllen, Christoph (2013) Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions. The Journal of Chemical Physics, 139 (18). 184110pp. doi:10.1063/1.4828727
Plain TextKessler, Eva M. V., Schmitt, Sebastian, van Wüllen, Christoph (2013) Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions. The Journal of Chemical Physics, 139 (18). 184110pp. doi:10.1063/1.4828727
In(2013, November) The Journal of Chemical Physics Vol. 139 (18) AIP Publishing

See Also

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Schmitt, Sebastian, Jost, Patrick, van Wüllen, Christoph (2011) Zero-field splittings from density functional calculations: Analysis and improvement of known methods. The Journal of Chemical Physics, 134 (19). 194113pp. doi:10.1063/1.3590362
van Wüllen, Christoph (2009) Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling†. The Journal of Physical Chemistry A, 113 (43). 11535-11540 doi:10.1021/jp902823m
van Wüllen, Christoph (1995) Density functional calculation of nuclear magnetic resonance chemical shifts. The Journal of Chemical Physics, 102 (7). 2806-2811 doi:10.1063/1.468657
van Wüllen, Christoph (1996) Response to ‘‘Comment on ‘Density functional calculation of nuclear chemical shifts’ ’’ [J. Chem. Phys. 104, 1163 (1996)]. The Journal of Chemical Physics, 104 (3). 1165 doi:10.1063/1.470775
van Wüllen, Christoph (2000) A comparison of density functional methods for the calculation of phosphorus-31 NMR chemical shifts. Physical Chemistry Chemical Physics, 2 (10). 2137-2144 doi:10.1039/b000461h
van Wüllen, Christoph (1995) A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. The Journal of Chemical Physics, 103 (9). 3589-3599 doi:10.1063/1.470242
Berger, Robert, van Wüllen, Christoph (2005) Density functional calculations of molecular parity-violating effects within the zeroth-order regular approximation. The Journal of Chemical Physics, 122 (13). 134316pp. doi:10.1063/1.1869467
van Wüllen, Christoph (2009) Magnetic anisotropy from density functional calculations. Comparison of different approaches: Mn12O12 acetate as a test case. The Journal of Chemical Physics, 130 (19). 194109pp. doi:10.1063/1.3134430
Zaitsevskii, Andréi, van Wüllen, Christoph, Titov, Anatoly V. (2010) Communications: Adsorption of element 112 on the gold surface: Many-body wave function versus density functional theory. The Journal of Chemical Physics, 132 (8). 81102pp. doi:10.1063/1.3336403
Mehlich, Christine, van Wüllen, Christoph (2019) Broken Symmetry Approach to Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to Hyperfine Tensors of Mixed-Valence Manganese Compounds. The Journal of Physical Chemistry C, 123 (13). 7717-7730 doi:10.1021/acs.jpcc.8b05806
van Wüllen, Christoph, Michauk, Christine (2005) Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations. The Journal of Chemical Physics, 123 (20). 204113pp. doi:10.1063/1.2133731
 
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