Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …

The spectra (rotational, rotation–vibrational or electronic) of diatomic molecules due to
transitions involving only closed-shell (1 Σ) electronic states follow very regular, simple …

The toxicity of transition metals, including copper (II), manganese (II), iron (II), zinc (II),
hexavalent chromium, and cobalt (II), at elevated concentrations presents a significant threat …

Transition metals and transition metal compounds are important to catalysis, photochemistry,
and many superconducting systems. We study the performance of diffusion Monte Carlo …

The abrupt onset of predissociation in the congested electronic spectra of jet-cooled VC, VN,
and VS has been observed using resonant two-photon ionization spectroscopy. It is argued …

The bond dissociation energies of FeC, NiC, FeS, NiS, FeSe, and NiSe have been
measured by the observation of a predissociation threshold in their resonant two-photon …

We investigate the performance of multiconfiguration pair-density functional theory (MC-
PDFT) and complete active space second-order perturbation theory for computing the bond …

Predissociation thresholds of the ScSi, YSi, LaSi, ScC, YC, LaC, CoC, and YCH molecules
have been measured using resonant two-photon ionization spectroscopy. It is argued that …

The interfacial strength has a significant impact on mechanical properties of diamond
composites. In this work, polycrystalline diamonds (PCDs) with medium-entropy alloy (MEA) …

This study investigates the structural, bonding, and electronic properties of M 5 C 6 clusters
(M= Cu, Ag, Au) and their anions, revealing their potential in organometallic chemistry …