Quantum chemistry reloaded

Abstract

When Per-Olov Löwdin founded the International Journal of Quantum Chemistry in 1967 quantum chemistry was entering the modern era, beginning to explore the potential of computers as well as extending its realm beyond the study of atoms and molecules to small systems of biological interest. Löwdin's vision for the discipline is reflected in his editorial for the inaugural issue of the journal.[1] Coming into existence through the interactions of physics, chemistry, applied mathematics, and what we now would call computer science, modern quantum chemistry has been a naturally interdisciplinary field from the outset, and IJQC's role is to report and facilitate this interplay of theory, computational algorithms, and applications to atoms, molecules, crystals, and biology, in close connection with experiments. In the nearly half a century since that historic editorial, quantum chemistry has experienced continuous evolution, harvesting the most exciting developments from the parent fields. The rise of materials science research, for example, has brought the challenge of extending the predicting power of quantum chemical calculations to ever larger and more complex systems, whereas the study of chemical reactivity and biological processes requires the accurate simulation of atomic dynamics by first-principles. In the same way, the introduction and optimization of new, powerful, and sophisticated spectroscopic techniques calls for increasingly accurate theoretical approaches for their interpretation, and computational algorithms and software must be developed to adapt to new, ever more powerful computer architectures: from massive parallel supercomputers with hundreds of thousands of processors to systems based on graphical chips. Finally, the application of quantum information concepts to chemistry[2] could drive a new beginning for quantum chemistry, similar to that experienced with the advent of electronic computers 50 years ago. Mirroring quantum chemistry's path, IJQC must also evolve to continue to serve its original mission of fostering the exchange of ideas between researchers from all aspects of the discipline. A journal at the service of today's quantum chemistry community demands modern publishing processes, and we have been working hard to improve our manuscript handling and production procedures to ensure that your research is available to the community as soon as possible. These efforts have resulted in the reduction of the acceptance to online publication time to a very competitive 15 working days on average. Our team of professional in-house editors is focused on delivering rapid and rigorous peer-review, keeping well in sight the journal's role in providing interdisciplinary communication and scientific insight, and not just simple numerical results. With our new Reviews and Tutorials series,[3] we plan to echo the versatility and variety of modern quantum chemistry, and by making these articles free to access we hope to give everybody an opportunity to discover new aspects of this stimulating discipline. Moreover, our most exciting articles are now highlighted through the very popular ChemistryViews.org and MaterialsViews.com, Wiley's chemistry and materials science news sites, to guarantee them the great exposure they deserve even beyond the theoretical chemistry community. Finally, we hope that you have already appreciated IJQC's new look, which premiered last year with issue 17/2012. In addition to full-page cover images, highlighting some of the most interesting articles of every issue, we have introduced a graphical table of contents to guide you quickly to the papers of your interest in the journal, both online and in print. We look forward to what the future holds in store for quantum chemistry. Whatever this may be, you will read it on the pages of IJQC. Enjoy the “reloaded” International Journal of Quantum Chemistry !