Density function theory (DFT) calculated infrared absorption spectra for nitrosamines

Infrared Absorption Spectra of Steroids (an Atlas)

comments (p. 82), "Apr's de publications initiales optimistes, ont succede des rapports negatifs." In the introduction, it becomes clear that French laboratory methods are much like ours. The Lee-White method and the Quick test are standard procedures. On the other hand, the Continental workers seem to place more emphasis than we do on the in vitro heparin tolerance. Later portions of the book ...

Terahertz Spectra of Water Complexes of β-HMX Calculated by Density Functional Theory

Terahertz Spectra of Molecular Clusters of RDX, PETN, and TNT Calculated by Density Functional Theory

Electron bubbles in liquid helium: Density functional calculations of infrared absorption spectra

Within density functional theory, we have calculated the energy of the transitions from the ground state to the first two excited states in the electron bubbles in liquid helium at pressures from zero to about the solidification pressure. For He at low temperatures, our results are in very good agreement with infrared absorption experiments. Above a temperature of 2 K, we overestimate the energ...

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

A new method for calculating optical absorption spectra within linear-scaling density functional theory (LSDFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham states. Three different schemes are compared and the most promising of these, based on the use of a projection operator, has been implemented in a fully functio...