A computational strategy is devised for the accurate ab initio simulation of elastic properties crystalline materials under pressure. The proposed scheme, based on evaluation analytical stress tensor and automated computation pressure-dependent stiffness constants, implemented in CRYSTAL solid state quantum-chemical program. Elastic constants related (bulk, shear Young moduli, directional seismic wave velocities, anisotropy index, Poisson's ratio, etc.) can be computed crystals any space...

A complete theoretical characterization of dielectric, elastic, photoelastic, and piezoelectric tensors the low-temperature rhombohedral phase BaTiO${}_{3}$ was performed by accurate ab initio simulations within periodic boundary conditions, using one-electron Hamiltonians atom-centered Gaussian-type-function basis sets as in crystal program. Because this is stable only at very low temperature, experimental difficult, none such tensorial properties have been measured. For reason, we...

X-ray absorption (XAS) and resonant inelastic scattering (RIXS) of a number Mn2+,3+,4+ complexes relevant for photo-electrooxidation water is studied theoretically using the RASSCF/RASSI approach. This enables us to quantify spin–orbit coupling induced mixing states with different multiplicities in valence- core-excited electronic states, evidencing mostly spin-forbidden character transitions RIXS spectra. The notably patterns spectroscopic features this series substances not only provide...

In this work, the ability of B12N12 fullerene-like nanoclusters as a drug carrier for isoniazid anti-tuberculosis has been studied by DFT methods. Binding energies in both gas and water phases are reported. The formed bonds between B12N12-FLN Iso computed using QMAIM method. NPA is to obtain total charges transferred B12N12-FLN-Iso complexes, obtained values suggested that cluster may oxidize coordinated drug. charge-transfer energy also confirmed were from non-bonding lone-pair (n) N O...

The design of highly efficient sensitizers is one the most significant areas in dye-sensitized solar cell (DSSC) research. We studied a series benzothiadiazole-based D-π-π-A organic dyes, putting emphasis on influence donor moiety DSSC’s efficiency. Using (linear-response time-dependent) density functional theory ((TD)DFT)) with CAM-B3LYP functional, different groups were characterized terms electronic absorption spectra and key photovoltaic parameters. As reference, dye was considered that...

Recent researches are moving to the removal of chemical contaminants from groundwater.The present work is remove ammonia groundwater based on acrylate/acrylamide hydrogel.This hydrogel was synthesized by redox free radical addition polymerization technique.A nanocomposite with TiO 2 fabricated.The and composite were characterized scanning electron microscopy, transmission X-ray diffraction, Fourier-transform infrared spectroscopy analysis.The influence contact time, adsorbent dose,...

A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical Crystal program for studying evolution under geophysical pressure of elastic anisotropy crystalline materials. This scheme, which fully exploits both translational point symmetry crystal, is developed within formal frame one-electron Hamiltonians atom-centered basis functions. Six silicate garnet end-members, among most important rock-forming minerals Earth's mantle, are considered, whose...

The modulation of molecular characteristics in metal-free organic dyes holds significant importance dye-sensitized solar cells (DSSCs). D-π-A design, based on the furan moiety (π) conjugated spacer between arylamine (D) and 2-cyanoacrylic acid (A), was developed theoretically evaluated for its potential application DSSCs. Utilizing linear response time-dependent density functional theory (TDDFT) with CAM-B3LYP functional, different donor acceptor groups were characterized terms electronic...

The excitation of the degenerate E1 carbonyl stretching vibrations in dimanganese decacarbonyl is shown to trigger wave packet circulation subspace these two modes. On time scale about 5 ps, intramolecular anharmonic couplings do not cause appreciable disturbance, even under conditions where modes are excited by up vibrational quanta each. compactness circulating depend strongly on conditions, such as pulse duration and field strength. Numerical results for solution seven-dimensional...

Electronic and vibrational contributions to the static dynamic (hyper)polarizability tensors of ice XI model structures ordinary hexagonal have been theoretically investigated. Calculations were carried out by finite field nuclear relaxation method for periodic systems (FF-NR) recently implemented in CRYSTAL code, using coupled-perturbed Kohn-Sham approach (CPKS) evaluating required electronic properties. The effect structure on polarizabilities (dielectric constants)...

The design of highly efficient sensitizers is one the most significant areas in dye-sensitized solar cell (DSSC) research. We have studied a series benzothiadiazole-based D-π-π-A organic dyes, putting emphasis on influence donor moiety DSSC’s efficiency. Using linear response time-dependent density functional theory (TDDFT) with CAM-B3LYP different groups were characterized terms electronic absorption spectra and key photovoltaic parameters. As reference dye has been considered which...

Researches are moving to iron and ammonia elimination from ground water. Here, we using poly acrylic–poly acrylamide hydrogel which grafted with 3-chloroaniline. This copolymer was synthesized by addition polymerization. Effect of agitation time, dosage adsorbents temperature on the removal process sensitivity has been investigated. The described experientially theoretically. Isothermal, kinetic adsorption models were discussed. could be regenerated efficiently (98.3%removal 100%...

Abstract Researches are moving to iron and ammonia elimination from ground water. Here, we using poly acrylic–poly acrylamide hydrogel which grafted with 3-chloroaniline. This copolymer was synthesized by addition polymerization. Effect of agitation time, dosage adsorbents temperature on the removal process sensitivity has been investigated. The described experientially theoretically. Isothermal, kinetic adsorption models were discussed. could be regenerated efficiently (98.3%removal 100%...