Preface

In this volume, the 12th volume of the Specialist Periodical Reports on Chemical Modelling, we, the editorial team, have continued to present reviews on attractive and current active areas of chemical modelling. As in the past years, we continue the annual appearance of the series and the wide range of different topics.

Volume 12 covers various topics from very accurate quantum-chemical modelling of small systems and reactions to multi-scale approaches for the descriptions of very large systems. For the first, one chapter focuses on a special catalytic reaction: the Fischer-Tropsch process that converts carbon monoxide and hydrogen gas into hydrocarbons. This process was developed 90 years ago in 1925. An example for the latter is an interesting contribution on bridging the modelling scales by developing accurate coarse-graining approaches for large-scale simulations. Additionally, a number of chapters deal with interesting nano-scale materials that are currently in the focus of the research community, such as imogolite nanotubes, gold clusters and nanoparticles and their interaction with nitrogen- and phosphine-ligands, as well as clusters in general, and materials for supercapacitors. More fundamental chapters review the development of structure prediction, delocalized chemical bonds in solids and vibrational quantum dynamics at metallic surfaces.

An exciting aspect about editing such a book series is that through the editing process we ourselves increase our knowledge about topics that are not directly related to our own daily research. We very much hope that also you will feel this excitement when reading Volume 12.

For the reader who is interested in further aspects of chemical modelling we mention that this field, of course, is not only of interest to theoreticians but also used in addressing problems in experimental studies. Thus, also other Specialist Periodical Reports on other topics contain contributions devoted to chemical modelling. This is, e.g., the case for vol. 27 of the Catalysis series and for vol. 24 of the Electron Paramagnetic Resonance series.