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 …

Modeling chemical reactions and complicated molecular systems has been proposed as the
“killer application” of a future quantum computer. Accurate calculations of derivatives of …

A detailed analysis of the wave functions for the M5 to 5f excitations in the linear actinyls,
UO22+, NpO22+, and PuO22+, and the theoretical X-ray absorption spectra obtained with …

Applications of quantum chemistry have evolved from single or a few calculations to more
complicated workflows, in which a series of interrelated computational tasks is performed. In …

The heavy atom (HA) effect on the NMR isotropic carbon shielding constants is
computationally investigated in the series of model ethanes, ethylenes, and acetylenes …

High-performance computing (HPC) increasingly relies on heterogeneous architectures to
achieve higher performance. In the Oak Ridge Leadership Facility (OLCF), Oak Ridge, TN …

Threshold collision-induced dissociation (TCID) of the thorium monocarbonyl cation, ThCO+,
with xenon is performed using a guided ion beam tandem mass spectrometer. The only …

Kinetic energy dependent reactions of Th+ with H2, D2, and HD were studied using a
guided ion beam tandem mass spectrometer. Formation of ThH+ and ThD+ is endothermic …

Mass-independent isotope fractionations driven by differences in volumes and shapes of
nuclei (the field shift effect) are known in several elements and are likely to be found in more …

We consider the effect of α variation on the vibrational spectrum of Sr 2 in the context of a
planned experiment to test the stability of μ≡ me/mp using optically trapped Sr 2 molecules …