The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …

This chapter discusses different types of basis sets for electronic structure calculations with
the main focus on Gaussian type basis sets for molecular calculations. After a brief overview …

Despite the widespread popularity of scaled harmonic frequency calculations to predict
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …

A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …

We present a composite procedure for the quantum‐chemical computation of spin–spin‐
coupled 1H NMR spectra for general, flexible molecules in solution that is based on four …

Noble metal nanoclusters protected with carboranes, a 12-vertex, nearly icosahedral boron–
carbon framework system, have received immense attention due to their different …

Chiral eight-membered carbocycles are important motifs in organic chemistry, natural
product chemistry, chemical biology, and medicinal chemistry. The lack of synthetic methods …

Understanding the relaxation pathways of photoexcited molecules is essential to gain
atomistic-level insight into photochemistry. We performed a time-resolved study of ultrafast …

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …

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 …