Kibalchenko, MikhailYates, Jonathan R.Massobrio, CarloPasquarello, Alfredo2011-12-162011-12-162011-12-16201110.1021/jp201345ehttps://infoscience.epfl.ch/handle/20.500.14299/74238WOS:000289403200073Isotropic chemical shifts and quadrupole coupling parameters of Se-77 and Ge-73 nuclei in GeSe2 and GeSe4 glasses are determined through density-functional NMR calculations on amorphous model structures generated by ab initio molecular dynamics. The comparison with experimental NMR spectra enables structural assignments for Se-77 chemical shifts, pointing to fractional compositions of nearest-neighbor coordinations which are consistent with both neutron diffraction and NMR experiments.Liquid GeSe2Amorphous-SemiconductorsRigidity PercolationPseudopotentialsSpectroscopyOrderStructural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shiftstext::journal::journal article::research article