Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or
production of electricity. They function through the adsorption of ions from an electrolyte on …

Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

Nanoporous adsorbents are a diverse category of solid-state materials that hold
considerable promise for vehicular hydrogen storage. Although impressive storage …

The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

In this introductory review, we give an overview of the computational chemistry methods
commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the …

The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …

Scientific progress is severely impeded if experimental measurements are not reproducible.
Materials chemistry and related fields commonly report new materials with limited attention …

It is known that breaking the scaling relations between the adsorption energies of* O,* OH,
and* OOH is paramount in catalyzing more efficiently the reduction of O2 in fuel cells and its …

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to
determine a polarizable force field parameters using only ab initio data from quantum …