Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Combining computational and experimental methods is a powerful approach to understand
the variables that govern catalyst performance and ultimately design improved materials …

The selective methanation of CO2 is an important research area to meet the net-zero
emission targets. Furthermore, it is crucial to develop solutions to achieve carbon neutrality …

Large-scale ammonia synthesis via the electrochemical nitrogen reduction reaction (eNRR)
under mild reaction conditions represents a green prospect for agriculture, industry, and …

To move from fossil-based energy resources to a society based on renewables, electrode
materials free of precious noble metals are required to efficiently catalyze electrochemical …

It has been over twenty years since the linear scaling of reaction intermediate adsorption
energies started to coin the fields of heterogeneous and electrocatalysis as a blessing and a …

From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …

The quest for enhanced electrocatalysts can be boosted by descriptor‐based analyses.
Because adsorption energies are the most common descriptors, electrocatalyst design is …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …