The periodic table and the physics that drives it
Mendeleev's introduction of the periodic table of elements is one of the most important
milestones in the history of chemistry, as it brought order into the known chemical and …
milestones in the history of chemistry, as it brought order into the known chemical and …
The quest for superheavy elements and the limit of the periodic table
OR Smits, CE Düllmann, P Indelicato… - Nature Reviews …, 2024 - nature.com
The borders of the periodic table of the elements and of the chart of nuclides are not set in
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …
Extension and evaluation of the D4 London-dispersion model for periodic systems
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …
periodic systems. The main new ingredients are additional reference polarizabilities for …
Novel computational chemistry infrastructure for simulating astatide in water: from basis sets to force fields using particle swarm optimization
KJ Rueda Espinosa, AA Kananenka… - Journal of Chemical …, 2023 - ACS Publications
Using the example of astatine, the heaviest naturally occurring halogen whose isotope At-
211 has promising medical applications, we propose a new infrastructure for large-scale …
211 has promising medical applications, we propose a new infrastructure for large-scale …
Extension of the D3 and D4 London dispersion corrections to the full actinides series
Efficient dispersion corrections are an indispensable component of modern density
functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
functional theory, semi-empirical quantum mechanical, and even force field methods. In this …
Relativistic effects on the chemical bonding properties of the heavier elements and their compounds
It is now well established that the relativistic effects strongly influence the properties of the
heavier elements, specially the heavier elements of d-and f-block and also the heavier main …
heavier elements, specially the heavier elements of d-and f-block and also the heavier main …
[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 …
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
First study on nihonium (Nh, element 113) chemistry at TASCA
A Yakushev, L Lens, CE Düllmann, M Block… - Frontiers in …, 2021 - frontiersin.org
Nihonium (Nh, element 113) and flerovium (Fl, element 114) are the first superheavy
elements in which the 7p shell is occupied. High volatility and inertness were predicted for Fl …
elements in which the 7p shell is occupied. High volatility and inertness were predicted for Fl …
Manifestation of relativistic effects in the chemical properties of nihonium and moscovium revealed by gas chromatography studies
A Yakushev, J Khuyagbaatar, CE Düllmann… - Frontiers in …, 2024 - frontiersin.org
Chemical reactivity of the superheavy elements nihonium (Nh, element 113) and moscovium
(Mc, element 115) has been studied by the gas-solid chromatography method using a new …
(Mc, element 115) has been studied by the gas-solid chromatography method using a new …