In this work we investigated by density functional theory (DFT)/time-dependent DFT (TDDFT) supramolecular complexes for photoinitiated electron collection, in particular [{(bpy)2Ru(dpp)}2RhCl2] and related catalysts derived by variation of the ligand/metal. The electron collection in this class of catalysts enables hydrogen production or DNA cleavage, among other applications. Changes in excita...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...

in this work, we define fuzzy soft ($fs$) matrices and theiroperations which are more functional to make theoretical studies inthe $fs$-set theory. we then define products of $fs$-matrices andstudy their properties. we finally construct a $fs$-$max$-$min$decision making method which can be successfully applied to theproblems that contain uncertainties.

Density functional theory is applied to ion-induced nucleation of dipolar molecules. The predicted reversible work shows a sign preference, resulting in a difference in the nucleation rate by a factor of 10–10, for realistic values of model parameters. The sign effect is found to decrease systematically as the supersaturation is increased. The asymmetry of a molecule is shown to be directly res...

parkinson’s disease (pd) is a progressive neurological disorder characterized by tremor, rigidity, and slowness of movements. specific changes associated with various pathological attacks in parkinson’s disease can be indicated in causality interactions of the brain network from resting state fmri data. in this paper, we aimed to reveal the network architecture of the directed influence brain n...

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of...