Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. Very good agreement with experimental data is found when using density functional theory that includes Tkatchenko-Scheffler pair-wise dispersion interactions. Furthermore, we show that for these polymorphs the theoretical results are only weakly affected by ma...

Lattice dynamics of anharmonic solids from first principles

Carbon K edge structures of molecular crystals from first-principles: A comparison between phenanthrene and anthracene

By means of ab-initio calculations on the basis of the FPLAPW method, we compared the energy loss near edge structure (ELNES) of carbon K edges in crystalline phenanthrene and its isomer, anthracene. In these two organic compounds, different non-equivalent carbon atoms can result in distinct K edge spectra due to the different carbon-carbon bond lengths, as a characteristic behavior of the mole...

Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids.

Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra. Recent advances that enable researchers to accurately and efficiently determine NMR parameters in periodic systems have revolutionized the application of density functional ...

First-principles simulations of ionic molecular solids: The phase transitions in K2SeO4.