Zobrazeno 1 - 10 of 8 811 pro vyhledávání: '"Spin density"'
1
Akademický článek
Spin polarized density functional theory calculations of the electronic structure and magnetism of the 112 type iron pnictide compound EuFeAs2.
Autor: Nejadsattari, Farshad1, Stadnik, Zbigniew M.1 stadnik@uottawa.ca
Publikováno v: Scientific Reports. 6/8/2021, Vol. 11 Issue 1, p1-15. 15p.
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2
Conference
Spin-Density Correlations and Short-Range Order in Metals above the Curie Temperature.
Autor: Melnikov, Nikolai B.1 melnikov@cs.msu.ru, Reser, Boris I.2 reser@imp.uran.ru, Paradezhenko, Georgii V.1 gparadezhenko@cs.msu.ru
Publikováno v: EPJ Web of Conferences. 2018, Vol. 185, p1-5. 5p.
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3
Akademický článek
Frozen-density embedding as a quasi-diabatization tool: Charge-localized states for spin-density calculations.
Autor: Artiukhin, Denis G.1, Neugebauer, Johannes1 j.neugebauer@uni-muenster.de
Publikováno v: Journal of Chemical Physics. 6/4/2018, Vol. 148 Issue 21, pN.PAG-N.PAG. 14p. 1 Color Photograph, 5 Diagrams, 3 Charts, 2 Graphs.
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5
Akademický článek
Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme.
Autor: Datta, Dipayan1,2 datta.dipayan@gmail.com, Gauss, Jürgen1 gauss@uni-mainz.de
Publikováno v: Journal of Chemical Physics. 2015, Vol. 143 Issue 1, p1-5. 5p. 1 Diagram, 1 Chart.
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6
Akademický článek
Chiral Jahn–Teller Distortion in Quasi-Planar Boron Clusters
Autor: Dongbo Zhao, Yilin Zhao, Tianlv Xu, Xin He, Shankai Hu, Paul W. Ayers, Shubin Liu
Publikováno v: Molecules, Vol 29, Iss 7, p 1624 (2024)
In this work, we have observed that some chiral boron clusters (B16−, B20−, B24−, and B28−) can simultaneously have helical molecular orbitals and helical spin densities; these seem to be the first compounds discovered to have this intriguing
Externí odkaz: https://doaj.org/article/b815a766a1a1438884092fd97cbdc97c
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7
Akademický článek
DFT Studies of Dimethylaminophenyl-Substituted Phthalocyanine and Its Silver Complexes
Autor: Martin Breza
Publikováno v: Molecules, Vol 29, Iss 6, p 1344 (2024)
The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we perf
Externí odkaz: https://doaj.org/article/85fe6c6fa213413f9b43f17e9108a5a5
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8
Akademický článek
Theoretical calculation of the adiabatic electron affinity and vertical electron affinity of some hydantoin drugs
Autor: Nuha Wazzan, Zaki Safi
Publikováno v: Journal of Saudi Chemical Society, Vol 27, Iss 6, Pp 101725- (2023)
Several DFT approaches with 6–311 + G(2df,2p) basis set at the B3LYP/6–31 + G(d,p) geometries were examined to calculate accurate adiabatic electron affinity (AEA) for some hydantoin derivatives. The accuracy of these approaches was statistically
Externí odkaz: https://doaj.org/article/2b4589d7d63149f1a082ba3dd95eb1af
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9
Akademický článek
Communication: Self-interaction correction with unitary invariance in density functional theory.
Autor: Pederson, Mark R.1,2 mark.pederson@science.doe.gov, Ruzsinszky, Adrienn3, Perdew, John P.3,4
Publikováno v: Journal of Chemical Physics. 3/28/2014, Vol. 140 Issue 12, p121103-1-121103-4. 4p. 1 Diagram, 2 Charts.
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