Structure–activity relationships were developed in alkane dehydrogenation on γ-Al2O3, revealing a site-dependent catalytic behavior and identifying active sites through a volcano plot.

Demonstrated that SCAN is a versatile functional that provides good all-round performance for all relevant electrochemical properties of prototype layered cathode materials.

we elucidate the CO2 dissociation mechanism on β-Mo2C (001) under different oxygen coverage on the catalyst surface. We reveal linear relationships between the oxygen coverage and electronic modification with the reactivity of the catalyst.

Through a detailed computational study, we demonstrated that why the Ni-rich cathode materials (for Li-ion batteries) possess low structural stability.

We show Al stabilizes the structure of the NCM cathode materials via strong Al-O iono-covalent bonding due to a significant Al(s)-O(p) overlap and significant charge transfer capabilities of Al.

We illustrate the catalytic control exerted by trichodiene synthase, and in particular, we discover features that could be general catalytic tools adopted by other terpenoid cyclases.

We present lattice doping as a strategy to improve the structural stability and voltage fade on prolonged cycling of LiNi0.6Co0.2Mn0.2O2 (NCM-622) doped with zirconium.

We show that cationic ordering of NCM cathodes can be predicted employing cheap atomistic simulations, instead of using expensive first-principles methods.Subsequently, we investigate the electrochemical, thermodynamic and kinetic properties of NCM-523.