Relativistic pseudopotentials: their development and scope of applications
M Dolg, X Cao - Chemical reviews, 2012 - ACS Publications
The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …
example, the ordering of the elements in the periodic table. For many qualitative …
Modeling intramolecular energy transfer in lanthanide chelates: A critical review and recent advances
A critical review on the mechanisms and behavior of 4f intraconfigurational transitions in
controllable chemical environments related to nonradiative intramolecular energy transfer …
controllable chemical environments related to nonradiative intramolecular energy transfer …
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
Single-molecule magnets (SMMs) containing only one metal center may represent the lower
size limit for molecule-based magnetic information storage materials. Their current drawback …
size limit for molecule-based magnetic information storage materials. Their current drawback …
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend, R Ahlrichs - Physical Chemistry Chemical Physics, 2005 - pubs.rsc.org
Gaussian basis sets of quadruple zeta valence quality for Rb–Rn are presented, as well as
bases of split valence and triple zeta valence quality for H–Rn. The latter were obtained by …
bases of split valence and triple zeta valence quality for H–Rn. The latter were obtained by …
All-electron scalar relativistic basis sets for the lanthanides
DA Pantazis, F Neese - Journal of chemical theory and …, 2009 - ACS Publications
Segmented all-electron relativistically contracted (SARC) basis sets are constructed for the
elements 57La− 71Lu and optimized for density functional theory (DFT) applications. The …
elements 57La− 71Lu and optimized for density functional theory (DFT) applications. The …
Expanding rare-earth oxidation state chemistry to molecular complexes of holmium (II) and erbium (II)
The first molecular complexes of holmium and erbium in the+ 2 oxidation state have been
generated by reducing Cp′ 3Ln [Cp′= C5H4SiMe3; Ln= Ho (1), Er (2)] with KC8 in the …
generated by reducing Cp′ 3Ln [Cp′= C5H4SiMe3; Ln= Ho (1), Er (2)] with KC8 in the …
Electrophilic trifluoromethylation of dimetallofullerene anions en route to air-stable single-molecule magnets with high blocking temperature of magnetization
Y Wang, G Velkos, NJ Israel… - Journal of the …, 2021 - ACS Publications
Lanthanide dimetallofullerenes with single-electron M–M bonds are an important class of
single molecular magnets and qubit candidates, but stabilization of their unique electronic …
single molecular magnets and qubit candidates, but stabilization of their unique electronic …
First-Principles Study of the Separation of AmIII/CmIII from EuIII with Cyanex301
X Cao, D Heidelberg, J Ciupka, M Dolg - Inorganic chemistry, 2010 - ACS Publications
The experimentally observed extraction complexes of trivalent lanthanide EuIII and actinide
AmIII/CmIII cations with purified Cyanex301 [bis (2, 4, 4-trimethylpentyl) dithiophosphinic …
AmIII/CmIII cations with purified Cyanex301 [bis (2, 4, 4-trimethylpentyl) dithiophosphinic …
Unfolding the extraction and complexation behaviors of trivalent f-block elements by a tetradentate N, O-Hybrid phenanthroline derived phosphine oxide ligand
L Xu, X Yang, Z Wang, S Wang, M Sun, C Xu… - Inorganic …, 2021 - ACS Publications
In this work, a tetradentate N, O-hybrid 2, 9-bis (diphenylphosphine oxide)-1, 10-
phenanthroline (Ph2-BPPhen) ligand was studied for the coextraction of trivalent f-block …
phenanthroline (Ph2-BPPhen) ligand was studied for the coextraction of trivalent f-block …