While quantum chemical calculations in principle enable extremely precise prediction of infrared spectra, their applicability in practice is made difficult by the high computational effort associated with them. (sciencedaily.com)
Chemical calculations show that helium hydride should be visible in clouds around distant galaxies and supernovas, or even in modern planetary nebulas (shells of gas expelled by aged, sunlike stars). (discovermagazine.com)
Although ab initio quantum chemical calculations predict that this cluster will favor a tetrahedral cage structure, it is electronically open shell. (science.sciencemag.org)