Search

Your search keyword '"Plass W"' showing total 30 results
Start Over Author "Plass W" Publisher wiley
30 results on '"Plass W"'

5. ChemInform Abstract: New Perspectives in Polyoxometalate Chemistry by Isolation of Compounds Containing Very Large Moieties as Transferable Building Blocks: (NMe4)5(As2Mo8V4AsO40)×3 H2O, (NH4)21(H3Mo57V6(NO)6O183( H2O)18)×65 H2O, (NH2Me2)18(NH4)6(Mo57V6(N

Author

MUELLER, A., primary, KRICKEMEYER, E., additional, DILLINGER, S., additional, BOEGGE, H., additional, PLASS, W., additional, PROUST, A., additional, DLOCZIK, L., additional, MENKE, C., additional, MEYER, J., additional, and ROHLFING, R., additional

Published
2010
Full Text
View/download PDF

14. New Perspectives in Polyoxometalate Chemistry by isolation of compounds containing very large moieties as transferable building blocks: (NMe4)5[As2Mo8V4AsO40] · 3H2O, (NH4)21[H3Mo57V6(NO)6O183(H2O)18] · 65 H2O, (NH2Me2)18(NH4)6[Mo57V6(NO)6O183(H2O)18] · 14 H2O, and (NH4)12[Mo36(NO)4O108(H2O)16] · 33 H2O

Author

Müller, A., primary, Krickemeyer, E., additional, Dillinger, S., additional, Bögge, H., additional, Plass, W., additional, Proust, A., additional, Dloczik, L., additional, Menke, C., additional, Meyer, J., additional, and Rohlfing, R., additional

Published
1994
Full Text
View/download PDF

30. rhOver: Determination of magnetic anisotropy and related properties for dysprosium(III) single-ion magnets by semiempirical approaches utilizing Hartree-Fock wave functions.

Author

Böhme M and Plass W

Abstract

Dysprosium(III) ions are promising candidates for the design of single-ion magnets (SIMs) as they show an intrinsic strong magnetic anisotropy. However, time-demanding multireference methods are usually necessary to reproduce low-lying magnetic states. In this work, we present an improved wave function-based semiempirical ligand-field (LF) theory approach to obtain magnetochemical properties of dysprosium(III)-based SIMs. We reduce the computational effort by replacing the central dysprosium(III) ion with either yttrium(III) or lutetium(III), which allows to obtain a closed-shell wave function from Hartree-Fock calculations. The wave function is subsequently used to determine a so-called diamagnetic-electrostatic pseudo-potential (DEPP) of the compound, which in turn can be applied to LF theory to obtain magnetochemical properties. The presented approach is tested against ab initio CASSCF/RASSI-SO reference calculations and shows accurate prediction of magnetic anisotropy axes and a significant accuracy improvement as compared to point charge-based LFT methods. In addition, we also introduce an improved electrostatic (IES) approach, which applies the obtained DEPPs to a known electrostatic method introduced by Chilton et al. (Nat. Commun. 2013, 4, 2551) to obtain the direction of the main anisotropy axis in dysprosium(III)-based SIMs. © 2018 Wiley Periodicals, Inc., (© 2018 Wiley Periodicals, Inc.)

Published
2018
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results