33,696 research outputs found
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
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