Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets have
been generated for relativistic energy-consistent small-core actinide pseudopotentials of the …

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 …

Gaussian (14s13p10d8f6g)/[10s9p5d4f3g] valence basis sets using a segmented
contraction scheme have been derived for relativistic energy-consistent small-core actinide …

Platelike high-quality NaYbS 2 rhombohedral single crystals with lateral dimensions of a few
mm have been grown and investigated in great detail by bulk methods such as …

Segmented all-electron relativistically contracted (SARC) basis sets are constructed for the
elements 57La− 71Lu and optimized for density functional theory (DFT) applications. The …

The Ln3+ and Ln2+ complexes, Cp′ 3Ln, 1,(Cp′= C5H4SiMe3) and [K (2.2. 2-
cryptand)][Cp′ 3Ln], 2, respectively, have been synthesized for the six lanthanides …

Robust and versatile metal–organic frameworks (MOFs) have emerged as sophisticated
scaffolds to meet the critical needs of the nuclear community, but their performance depends …

Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …