Stereo-Aware Extension of HOSE Codes

The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.Descriptions of molecular environments have many applications in chemoinformatics, including chemical shift prediction. Hierarchically ordered spherical environment (HOSE) codes are the most popular such descriptions. We developed a method to extend these with stereochemistry information. It enables distinguishing atoms which would be considered identical in traditional HOSE codes. The use of our method is demonstrated by chemical shift predictions for molecules in the nmrshiftdb2 database. We give a full specification and an implementation

Modified and controllable dispersion interaction in a 1D waveguide geometry

Dispersion interactions such as the van der Waals interaction between atoms or molecules derive from quantum fluctuations of the electromagnetic field and can be understood as the exchange of virtual photons between the interacting partners. Any modification of the environment in which those photons propagate will thus invariably lead to an alteration of the van der Waals interaction. Here we show how the two-body dispersion interaction inside a cylindrical waveguide can be made to decay asymptotically exponentially, and how this effect sensitively depends on the material properties and the length scales of the problem, eventually leading to the possibility of controllable interactions. Further, we discuss the possibility to detect the retarded van der Waals interaction by resonant enhancement of the interaction between Rydberg atoms in the light of long-range potentials due to guided modes.Comment: 9 pages, 6 figure