[HTML][HTML] Pushing the limits of the periodic table—A review on atomic relativistic electronic structure theory and calculations for the superheavy elements
We review the progress in atomic structure theory with a focus on superheavy elements and
their predicted ground state configurations important for an element's placement in the …
their predicted ground state configurations important for an element's placement in the …
2018 Table of static dipole polarizabilities of the neutral elements in the periodic table
Full article: 2018 Table of static dipole polarizabilities of the neutral elements in the periodic
table* Skip to Main Content Taylor and Francis Online homepage Taylor and Francis Online …
table* Skip to Main Content Taylor and Francis Online homepage Taylor and Francis Online …
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2 …
The extension of a relativistic double group configuration interaction (CI) formalism to the
use of 2-and 4-spinors is presented. We first elucidate the theoretical aspects of the …
use of 2-and 4-spinors is presented. We first elucidate the theoretical aspects of the …
Experimental and computational evidence of halogen bonds involving astatine
The importance of halogen bonds—highly directional interactions between an electron-
deficient σ-hole moiety in a halogenated compound and an acceptor such as a Lewis base …
deficient σ-hole moiety in a halogenated compound and an acceptor such as a Lewis base …
QTAIM analysis in the context of quasirelativistic quantum calculations
Computational chemistry currently lacks ad hoc tools for probing the nature of chemical
bonds in heavy and superheavy-atom systems where the consideration of spin–orbit …
bonds in heavy and superheavy-atom systems where the consideration of spin–orbit …
Complexation of Astatine(III) with Ketones: Roles of NO3– Counterion and Exploration of Possible Binding Modes
Ketones have been proven effective in extracting astatine (III) from aqueous solvents.
Previous theoretical studies suggested a mechanism where the “sp2” lone pair on the …
Previous theoretical studies suggested a mechanism where the “sp2” lone pair on the …
[PDF][PDF] Relativistic effects in atomic and molecular properties
Until the seventies of the 20th century it was generally accepted that for a description of the
electronic structure of atoms and molecules and, therefore, for the whole chemistry and for …
electronic structure of atoms and molecules and, therefore, for the whole chemistry and for …
Scrutinizing “Invisible” astatine: A challenge for modern density functionals
The main‐group 6p elements did not receive much attention in the development of recent
density functionals. In many cases it is still difficult to choose among the modern ones a …
density functionals. In many cases it is still difficult to choose among the modern ones a …
Rapid recovery of At-211 by extraction chromatography
The near quantitative separation, purification, and recovery of 211 At has been
demonstrated through an extraction chromatography process which utilizes porous beads …
demonstrated through an extraction chromatography process which utilizes porous beads …
Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution
A cost-effective computational methodology designed to study astatine (At) chemistry in
aqueous solution has been established. It is based on two-component spin–orbit density …
aqueous solution has been established. It is based on two-component spin–orbit density …