Chemical Modelling: Volume 13
Published:01 Nov 2016
You have opened the 13th volume of the Specialist Periodical Reports on Chemical Modelling. We, the editorial team, have selected reviews on present hot topics and active areas in computational chemistry and related fields. As you will see from the table of contents, we have accumulated eight chapters on four different scientific areas:
Volume 13 starts with two chapters on materials for solar cells highlighting different aspects. Whereas the first concentrates on methods for modelling the functioning of organic solar cells with a combination of classical and quantum mechanics, the second contribution focusses on a specific class of materials – carbon-based nanohybrids – and their electronic properties.
The second topic in this volume deals with liquids – in the broadest sense of understanding. We have one chapter that introduces the reader in recent developments of modelling fluids near surfaces on large scales. Here, special attention to wetting and prewetting is paid. It is a matter of opinion to see small water clusters as liquids as well. However, we present a contribution on modelling these clusters in neutral or charged states in this volume.
The third aspect covers quantum-chemical methods. Method development should be a key competence of every quantum chemist, because different problems need different modelling approaches. We present in this volume chapters on theory and applications of the incremental method, double hybrid density functional approximations combining concepts from (standard) hybrid density functionals with correlation corrections from wave function theory, and density-functional calculations on a Cartesian grid.
We close our selection of topics with a chapter of a rather special area that sometimes is forgotten, but nonetheless of utmost importance: education. Many students are able to draw chemical formulae, but when it comes to wave functions and orbitals, their imagination is put to the test. The final chapter starts with a citation of Peter W. Atkins, who said that the principle target of our education “should be to find a way to bridge the imagined to the perceived”. This is an important aspect of science: explaining the findings to colleagues, money sources, or family.
We very much hope that you will enjoy the selection of topics from different areas, authors from different countries, and views from different sides. Forthcoming issues of SPR Chemical Modelling are planned already, but we will be grateful for additional suggestions with respect to authors or subjects.