On page 1575, Matteo Bonfanti and Rocco Martinazzo examine reactions at surfaces under a magnifying glass. Fruitful combination of theory, modelling, and simulations provides a powerful tool to understand the dynamics of atoms and molecules at the gas-solid interface. This is pictured on the cover with a simple illustration of two prototypical recombination processes, the Eley-Rideal (left) and the Langmuir-Hinshelwood (right) reactions. Image credit goes to Matteo Bonfanti. (DOI: 10.1002/qua.25192)

Quantum-chemical investigations can boost the development of advanced materials for energy conversion technologies. In the context of solid oxide fuel cells, the case of Sr₂Fe_1.5Mo_0.5O_6−δ-based electrodes exemplifies the successful application of DFT methods to the rational design of triple-conductor oxides, highlighting the key structure–property–function relationships that determine the oxide and proton bulk transport processes in perovskite oxides.

Computational modeling methods play a prominent role in the field of homogeneous catalysis given that reaction cycles tend to be multistep complicated processes, where the active catalytic species or intermediates are challenging or impractical to study via experimental approaches. The quantum mechanical description of intricate catalytic cycles is discussed here for three homogeneous catalytic systems all focused on the use of hydrogen as a potential zero-emission energy carrier for the future.

The development of computational strategies that permit accurate equilibrium structure determinations for systems ranging from small molecules to medium-sized biosystems is one of the main challenges in theoretical chemistry. Composite approaches have been developed in order to account for both electron correlation and basis-set effects at the best possible level. The additivity approximation is at the heart of these approaches: the various contributions are evaluated separately at the highest possible level and then combined together.

Molecular dynamics simulations coupled with DFT-GIPAW NMR calculations and spin-effective Hamiltonians provide a clear view of the local and medium range structure of multicomponent alumina silicate glasses.

Solvent effects have great influence on chiroptical properties of molecular systems, and therefore cannot be ignored in theoretical models. Recently developed, integrated QM/polarizable MM/Continuum strategies based on fluctuating charges have demonstrated to be powerful approaches to quantitatively reproduce chiroptical properties and spectroscopies of aqueous solutions dominated by specific hydrogen-bonding effects.

Cost-effective methodologies to simulate and interpret accurate vibrational and electronic spectra, directly comparable to experiment, are described from a theoretical and practical perspectives. Key aspects regarding their application on real cases are discussed through the design of a complete computational protocol starting from the definition of the best suited electronic structure calculation method, using thiophene and bithiophene as test cases. Possible shortcomings and strategies to overcome the limitations of those methods are also presented.

Simple classical and quantum analytical models provide valuable insight into elementary dynamical processes occurring at the gas-surface interface. In particular, information can be obtained from calculations on energy transfer processes that determine the establishment of an adsorbed phase on the surface, as well as the efficiency and the energy partitioning of most gas-surface reactions.

Efficient and accurate prediction of photoabsorption spectra for large systems is a fundamental goal of modern computational research. This is usually achieved within the time-dependent density-functional theory (TDDFT) approach but high associated computational costs limit its applicability to large systems. A recently developed TDDFT algorithm based on the complex dynamical polarizability to calculate the optical photoabsorption of large metal clusters is particularly suitable for applications in the field of plasmonics.