@article{017efaaba2d8483b9e95e2e4a7e18154,
title = "A solid-state density functional theory investigation of the structure and vibrational modes of vanadium phosphate polymorphs",
author = "Steven Pellizzeri and Korter, \{Timothy M.\} and Jon Zubieta",
note = "The experimental mid-infrared spectra and structures of the α 1, α 2, and β phases of vanadium phosphate (VOPO 4) are compared to solid-state density functional theory (DFT) simulations. The effect of basis set is also explored in the orbital descriptions of oxygen, and it is shown that there are drastic changes in the results for each crystal phase.",
year = "2011",
month = sep,
day = "28",
doi = "10.1016/J.MOLSTRUC.2011.06.047",
language = "American English",
volume = "1003",
journal = "Journal of Molecular Structure",
}