First principles investigation of L-alanine in terahertz region

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...

First-Principles Investigation of Titanium Nanoparticle Oxidation

We perform first-principles calculations to investigate the initial stages of titanium nanoparticle oxidation. We determine the most stable structure of a 181-atom decahedral nanoparticle with various oxygen coverages ranging from a single atom to full oxidation of the surface. Linear Oad−Ti−Oad bonding configurations on the nanoparticle surface are found to be most stable for low oxygen covera...

A first principles investigation of isotactic polypropylene

Bulk isotactic polypropylene in the a form was studied using density functional theory-based computations. The computed physical structure of this system is in excellent agreement with available experimental data. The electronic band structure, ionization potential, and electron affinity were also determined. The impact of various types of chemical imperfections (including double bond, hydroxyl...

First-principles investigation of hydrous post-perovskite

A stable, hydrogen-defect structure of post-perovskite (hy-ppv, Mg1 xSiH2xO3) has been determined by first-principles calculations of the vibrational and elastic properties up to 150 GPa. Among three potential hy-ppv structures analyzed, one was found to be stable at pressures relevant to the lower-mantle D 00 region. Hydrogen has a pronounced effect on the elastic properties of post-perovskite...

First - principles investigation of uranium monochalcogenidesA