Abstract While Fe–N–C materials are a promising alternative to platinum for catalysing the
oxygen reduction reaction in acidic polymer fuel cells, limited understanding of their …

DNA-stabilized silver nanoclusters (AgN-DNAs) are known to have one or two DNA
oligomer ligands per nanocluster. Here, we present the first evidence that AgN-DNA species …

deMon2k is a readily available program specialized in Density Functional Theory (DFT)
simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review …

LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …

Density functional theory optimized basis sets for gradient corrected functionals for 3 d
transition metal atoms are presented. Double zeta valence polarization and triple zeta …

The quantum states in metal clusters are grouped into bunches of close-lying eigenvalues,
termed electronic shells, similar to those of atoms. Filling of the electronic shells with paired …

Oxide-derived copper (OD-Cu) catalysts are promising candidates for the electrochemical
CO2 reduction reaction (CO2RR) due to the enhanced selectivity toward ethylene over …

The complexation of (1→ 4) linked α-l-guluronate (G) and β-d-mannuronate (M)
disaccharides with Mg2+, Ca2+, Sr2+, Mn2+, Co2+, Cu2+, and Zn2+ cations have been …

Spin accommodation is demonstrated to play a determining role in the reactivity of silver
cluster anions with oxygen. Odd-electron silver clusters are found to be especially reactive …

For the first time, a highly efficient and stereoselective asymmetric aldol reaction employing
(S)-proline in the presence of solvate ionic liquids is reported. The reaction seems to …