Isolated transition metal clusters have been established as useful models for extended metal
surfaces or deposited metal particles, to improve the understanding of their surface …

Excimers and exciplexes are defined as assemblies of atoms or molecules A/A′ where
interatomic/intermolecular bonding appears only in excited states such as [A2]*(for …

Benchmarking is a community-based and (preferably) community-driven activity involving
consensus-based decisions on how to make reproducible, fair, and relevant assessments. In …

A key component in calculations of exchange and correlation energies is the Coulomb
operator, which requires the evaluation of two-electron integrals. For localized basis sets …

Cryogenic ion trap vibrational spectroscopy paired with quantum chemistry currently
represents the most generally applicable approach for the structural investigation of …

Subgroup discovery (SGD) is presented here as a data-mining approach to help find
interpretable local patterns, correlations, and descriptors of a target property in materials …

We use cryogenic ion vibrational spectroscopy to characterize the structure and fluxionality
of the magic number boron cluster B13+. The infrared photodissociation (IRPD) spectrum of …

Infrared multiphoton dissociation (IRMPD) spectroscopy is commonly used to determine the
structure of isolated, mass‐selected ions in the gas phase. This method has been widely …

We predict the structures of neutral gas phase gold clusters (A un, n= 5− 13) at finite
temperatures based on free-energy calculations obtained by replica-exchange ab initio …

Recent experiments and calculations have established the transition from two-dimensional
(2D) to three-dimensional (3D) structures at a cluster size of 8 and 12 atoms for gold cluster …