In this paper we study the controllability problem for a symmetric-top molecule, both its classical and quantum rotational dynamics. The molecule is controlled through three orthogonal electric...

Since FOX-7 (1, 1-diamino-2, 2-dinitroethylene) is a relatively new energetic material, little is known about its physical and chemical properties. Therefore, first-principles quantum chemical calculations are used to predict the energies of atoms of FOX-7. Under gentle heating (thermolysis) is likely to cause hydrogen transfer between molecules, producing highly reactive chemical species. Conv...

Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of ...

In the present paper, resonant frequencies and modes of a three-atom photonic molecule and a photonic crystal placed within a cavity are numerically calculated. First, governing formulation in transverse electric field mode (TE) is obtained using Maxwell equations. Then, an algorithm based on a finite difference scheme and matrix algebra is presented. The algorithm is then implemented in a comp...

Controlling the charge state of a molecule wired in two-terminal single-molecule junction at room temperature is key challenge molecular electronics relation to development memory and other computational componentry.