Scientific Scope

The focus of the STC 2016 in Bochum is on “Chemistry in Solution.” The majority of chemical reactions take place in a liquid-state environment. Solvents – water being the most prominent – are used to solvate molecular species, ranging from industrial reagents to biological molecules in living cells. Solvents also wet surfaces, such as lipid membranes or metal electrodes, thus, creating extended inhomogeneities and, thereby, interfaces.

It is, therefore, not astonishing that research into liquids, solutions and their interfaces has a long-standing tradition in Theoretical Chemistry. Perusal of the historic collection of articles by Nernst dedicated to Theoretical Chemistry (“Begründung der Theoretischen Chemie”), for instance, reveals that the first two articles therein discuss free ions in electrolytes and the theory of solutions at the level of model theories (“Über freie Ionen” from 1889 and “Zur Theorie der Lösungen” from 1901).

Pioneering molecular dynamics simulations of liquid water were carried out much later in the United States in the early 1970s (Rahman and Stillinger, 1971). The first such simulations of aqueous solutions took place in Germany only a short time after (Heinzinger and Vogel, 1974). Many calculations of biomolecular relevance are being carried out currently using these molecular dynamics simulation techniques, including their coarse grain and multiscale extensions.

In parallel to this classical statistical mechanics-based research into the structural dynamics of liquids, a lot of quantum mechanics-based research,  particularly related to the electronic structure of solvated species, evolved more or less independently. Microsolvation approaches and continuum embedding were the two prominent techniques in the realm of static quantum calculations to which a plethora of quantum chemistry groups contributed from early on.

A unification has been offered by the advent of what is nowadays called Car-Parrinello molecular dynamics (1985), which combines molecular dynamics intimately with electronic structure. This method belongs to the much broader class of ab initio molecular dynamics techniques, where the interactions are computed from solving the electronic structure problem on the fly instead of taking recourse to parameterized force fields. Another merger of these two major pillars of Theoretical Chemistry has been a consequence of what is now dubbed “QM/MM methods,” for which the Nobel Prize in Chemistry was awarded to Karplus, Levitt and Warshel in 2013.

The aim of STC 2016 in Bochum is to advocate that a lot of progress in Theoretical Chemistry can be achieved by embracing both advanced electronic structure methods and sophisticated computer simulation techniques. Thus, the invited speakers to the STC on “Chemistry in Solution” will broadly cover research into chemistry in liquid-state environments. In addition to the invited lectures within this focus area, contributed talks and posters will cover all fields of Theoretical Chemistry. As usual, the winner of the Hellmann Award, bestowed by the AGTC, will be announced during the STC and will present her/his field of research. Furthermore, the new Erich-Hückel Prize of the GDCh for “Outstanding Achievements in the Field of Theoretical Chemistry” will be awarded for the first time in Bochum.

The Scientific Organizers:
Dominik Marx | Jörg Behler | Christof Hättig | Michael Römelt | Lars Schäfer