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 …

The Brønsted acidity of proton-exchanged zeolites has historically led to the most impactful
applications of these materials in heterogeneous catalysis, mainly in the fields of …

The crystallographic pore sizes of zeolites are substantially smaller than those inferred from
catalytic transformation and molecular sieving capabilities, which reflects flexible variation in …

We review the structural chemistry and reactivity of copper-exchanged molecular sieves with
chabazite (CHA) topology, as an industrially applied catalyst in ammonia mediated …

Chemical reactivity and sorption in zeolites are coupled to confinement and—to a lesser
extent—to the acid strength of Brønsted acid sites (BAS). In presence of water the zeolite …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

Hydrophobic voids within titanium silicates have long been considered necessary to achieve
high rates and selectivities for alkene epoxidations with H2O2. The catalytic consequences …

The catalytic sites of acidic zeolite are profoundly altered by the presence of water changing
the nature of the Brønsted acid site. High-resolution solid-state NMR spectroscopy shows …

Micro/meso‐porous crystalline materials with a well‐defined pore structure, such as zeolites,
carbon nanotubes, and metal–organic frameworks, are of great significance in the …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …