The perferrate anion [FeVIIO4]-, the elusive iron analogue of permanganate, has been extensively investigated, yet several questions remain unresolved concerning its structure and oxidation state. A p...

Reactions of Ng+ ions (Ng = Kr, Xe) with strong oxidants O3 and N2O were examined by FTICR/MS, employing electron ionization in the ICR cell under very low pressure. For Kr+, only electron transfer wa...

A novel zirconium-oxo cluster serves as an efficient heterogeneous photocatalyst for regioselective oxidative cleavage and side-chain modification of hen egg white lysozyme protein. Upon UV irradiati...

Tungsten model complexes that replicate aspects of enzymatic activity are scarce due to challenges in reducing the readily prepared WO22+ moiety. As a result, studies of bioinspired catalytic cycles r...

For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...

FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.

This article describes the philosophy behind- and new features in the ORCA quantum chemistry program suite, version 6.0.

The cubic-shaped polyoxothiomolybdate [Mo84O188S48(AcO)24]40− first reported by Cadot and collaborators has been characterized by DFT methods for the first time, elucidating its electronic structure by means of the analysis of the density of states as well as its frontier molecular orbitals. Moreover, the electron density of this complex molecular oxo-cluster has been studied through QTAIM analysis, focusing on the characteristic Mo(V)–Mo(V) bonding pattern appearing at the corner subunits of the nanocapsule.

Nature Communications - Reply to: An approach to the resolution of the dispute on collective atomic interactions

Accurate prediction of spin-state energetics for transition metal (TM) complexes is a compelling problem in applied quantum chemistry, with enormous implications for modeling catalytic reaction mechan...