Nanomaterials are prone to influence by chemical adsorption because of their large surface to volume ratios. This enables sensitive detection of adsorbed chemical species which, in turn, can tune the properties of the host material. Recent studies discovered that single and multi-layer molybdenum disulfide (MoS2) films are ultra-sensitive to several important environmental molecules. Here we re...

An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle band structure calculation and is based on the relevant Bethe-Salpeter equation. An application to bulk silicon shows a substantial improvement with respect to previous calculations in the description of the experimental s...

Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...

“Malaria” is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in this area mostly depend on the knowing the drug-receptor interactions and active sites of medicine. This improvement can be achieved through understanding the electronic struc...

This project deals with theoretical modeling and calculation of the properties of defects in CIGS and CZTS absorber materials. The long term goal is predictive models for defect evolution, impurity kinetics and phase transformation in these materials to enable optimization of fabrication processes for maximum cell efficiency and reliability. A tool for calculation of the concentrations of domin...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

Based on the normalized elimination of the small component relativistic formalism, a new approach to the calculation of hyperfine structure parameters of paramagnetic molecules is developed and implemented. The new method is tested in the calculation of the isotropic hyperfine structure constant for a series of open-shell molecules containing mercury. The results of calculations carried out in ...

We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters consisting of up to N = 11 atoms have been calculated using ab initio framework based on the time dependent density functional theory (TDDFT). The nature of predi...

Polarised neutron and X-ray diffraction experiments have been performed on Ni(NHj^CNC^) 2 t o study respectively the spin and charge distributions in the molecule. The results have been compared with an ab-initio M.O. calculation. 27 % of the spin is transferred to the ligand atoms by covalent interactions. A simple ligand field model, with four empirical parameters, agrees qualitatively, but n...