N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

Vibrational characterization of a diiron bridging hydride complex – a model for hydrogen catalysis

Fe–H–Fe bridging iron hydrides in model systems and metalloenzymes: benefits and challenges in revealing their vibrational signatures using NRVS spectroscopy and DFT calculations.

Characterization of the alkali metal oxalates (MC2O4−) and their formation by CO2 reduction via the alkali metal carbonites (MCO2−)

The reduction of carbon dioxide to oxalate has been studied by experimental Collisionally Induced Dissociation (CID) and vibrational characterization of the alkali metal oxalates, supplemented by theoretical electronic structure calculations.