Abstract Closing the carbon‐, hydrogen‐, and nitrogen cycle with renewable electricity holds
promises for the mitigation of the facing environment and energy crisis, along with the …

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

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Force fields developed with machine learning methods in tandem with quantum mechanics
are beginning to find merit, given their (i) low cost,(ii) accuracy, and (iii) versatility. Recently …

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

The application of density functional theory to calculate adsorption properties, reaction
pathways, and activation energies for surface chemical reactions is reviewed. Particular …

Based on density functional theory calculations of H2 dissociation on Al (111), Cu (111), Pt
(111) and Cu3Pt (111) we present a consistent picture of some key physical properties …

The parameters of many-body potentials for fcc and hcp transition metals, based on the
second-moment approximation of a tight-binding Hamiltonian, have been systematically …

The embedded-atom method is a semi-empirical method for performing calculations of
defects in metals. The EAM incorporates a picture of metallic bonding, for which there is …

We present a new scheme to extract numerically" optimal" interatomic potentials from large
amounts of data produced by first-principles calculations. The method is based on fitting the …