Structure and Spectroscopy of o-anisidine Investigated by Density Functional Theory in Comparison with Experiments

A Density Functional Theory Study of Structure of Phosphonic Acid

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...

Electronic structure of Ni and Mo silicides investigated by x-ray emission spectroscopy and density functional theory

Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory.

Using a combination of X-ray photoemission and near-edge X-ray absorption spectroscopy (NEXAFS) as well as density-functional theory (DFT), we have investigated the adsorption of acetone on ice in the temperature range from 218 to 245 K. The adsorption enthalpy determined from experiment (45 kJ mol(-1)) agrees well with the adsorption energy predicted by theory (41 to 44 kJ mol(-1)). Oxygen K-e...

Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory

We use first-principles density functional theory calculations to investigate the ground-state structure of sulfide perovskite BaZrS3. The material has a lower band gap than its oxide analog BaZrO3. Neither are ferroelectric in the ground state at T=0 K. We also examine the IR-active phonon contributions to the dielectric constant of BaZrS3, which are then compared to those of BaZrO3. The roles...

a comparison of teachers and supervisors, with respect to teacher efficacy and reflection

supervisors play an undeniable role in training teachers, before starting their professional experience by preparing them, at the initial years of their teaching by checking their work within the proper framework, and later on during their teaching by assessing their progress. but surprisingly, exploring their attributes, professional demands, and qualifications has remained a neglected theme i...