The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

This review addresses the most relevant aspects of vibrational spectroscopies (IR, Raman
and INS) applied to zeolites and zeotype materials. Surface Brønsted and Lewis acidity and …

This critical review describes the reactivity of heterogeneous catalysts from the point of view
of four simple, but essential for Chemistry, molecules (namely dihydrogen, carbon …

In this tutorial review we report the state-of-the-art of the modeling approaches of Single
Atom Catalysts (SAC) for water splitting and fuel cells reactions. The discussion applies for …

Electron transfer (ET) is a fundamental process in physics, chemistry, and biology. 1 Charge
transfer determines phenomena like oxidation and reduction, bond activation and bond …

In this paper we put forward the idea that the various “improper, blue-shifting” hydrogen
bond systems discussed in the literature are all of essentially the same nature and occur …

We review the current knowledge of the geometric and electronic structure of oxide surfaces.
In particular, material published during the last five years and going beyond the latest book …

The application of small and weakly interacting probe molecules for the characterization of
acidic and basic properties by FTIR spectroscopy is exemplified by using H-and alkali cation …

Zeolites are tecto-aluminosilicates which can be described by the general formula M'; Lz
[(A10,) r (Si02), jr-. zH20, where M can be a metal cation or a proton. The Si/AI ratio in …

A comparative study of the basic character and of the chemical reactivity of the oxide site of
the MgO and CaO (100) surfaces has been performed on the basis of ab initio cluster model …