Net spin and polarization components of the spin density for the single determinant in the basis of paired orbitals
Author:
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
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1. PROJECTION OF SINGLE-DETERMINANT SOLUTIONS OF SPIN-POLARIZED SELF-CONSISTENT FIELD EQUATIONS IN THE BASIS SET OF SPIN-PAIRED ORBITALS;Journal of Structural Chemistry;2021-08
2. Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1);Journal of Molecular Modeling;2018-06-30
3. Theoretical investigation on the electronic properties and UV–Vis absorption spectra of expanded porphyrin mono-Cu(II) complexes;Computational and Theoretical Chemistry;2017-11
4. Hidden radical reactivity of the [FeO] 2+ group in the H-abstraction from methane: DFT and CASPT2 supported mechanism by the example of model iron (hydro)oxide species;Chemical Physics Letters;2017-07
5. Analysis of spin-polarized solutions in the basis set of paired orbitals;Journal of Structural Chemistry;2016-09
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