The electronic structures of a series of polythiaadamantanes from thiaadamantane through 2,4,6,8,9,10-hexathiaadamantane (HTA) have been analyzed using density functional theory calculations in conjun
An efficient approach for an accurate quantum mechanical (QM) modeling of infrared (IR) spectra of condensed-phase systems is described. An ensemble of energetically low-lying cluster structures of a
