Photoelectron spectroscopy combined with quantum chemistry has been a powerful
approach to elucidate the structures and bonding of size-selected boron clusters (B n−) …

Predissociation thresholds corresponding to dissociation at ground state separated atom
limits (SALs) have been recorded in this group for more than 100 d-and f-block metal …

Precipitation hardening is used as a powerful strengthening pathway to tailor the
mechanical properties of traditional alloys. However, in refractory multi-principal element …

Density functional theory (DFT) stands as a cornerstone method in computational quantum
chemistry and materials science due to its remarkable versatility and scalability. Yet, it …

Several low-lying electronic states of TaB and WB molecules were studied using ab initio
multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+ Q), and …

The design and fabrication of novel hard materials with excellent electrical conductivity is
attractive in scientific and technological application under extreme conditions. Metal borides …

Quantum chemical calculations are reported for the complexes of alkaline earth metals
AeOLi2 (Ae= Be–Ba) at the BP86-D3 (BJ)/def2-QZVPP and CCSD (T)/def2-QZVPPQZVPP …

The uranium-containing molecules US 2, OUS, and USe have been investigated using a
pulsed laser ablation supersonic beam molecular source with time-of-flight mass …

Resonant two-photon ionization (R2PI) spectroscopy has been used to measure the bond
dissociation energies (BDEs) of the diatomic transition metal nitrides ScN, TiN, YN, MoN …

Resonant two-photon ionization experiments have been conducted to probe the bond
dissociation energy (BDE) of the lanthanide–carbon bond, allowing the BDEs of CeC, PrC …