The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

The fundamental kinetics of the electrocatalytic sulfur reduction reaction (SRR), a complex
16-electron conversion process in lithium–sulfur batteries, is so far insufficiently explored …

A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

High mass loading metal–organic frameworks (MOFs) exhibit great potentials as electrode
materials in energy storage, benefiting from their massive exposed reactive sites. Kee** …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …

Palladium–silver-based alloy catalysts have a great potential for CO-free hydrogen
production from formic acid for fuel cell applications. However, the structural factors affecting …

The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …