in order to shed more light on the effect of peripheral groups of porphyrin core intophysicochemical properties and dna binding behavior of porphyrins, we have chosen toinvestigate solution properties and calf thymus dna binding behavior of meso-tetrakis (4-nbenzyl-pyridyl) porphyrin (tbzpyp) and its mn (iii), co (iii), ni (ii) and cu (ii) complexesderivatives have been studied in thermodynamic...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

the aggregation behavior of anionic cobalt(ii) 4,4′,4ʺ,4‴-tetrasulfonated phthalocyanine, [co(tspc)4-] was studied at its various concentrations and different ionic strengths using optical absorption and resonance light scattering (rls) spectroscopies in 5 mm phosphate buffer, ph 7.0 at 25 °c. the results show no aggregation behavior at concentration range of 5.1 × 10-6-7.5 × 10-5 m. also, the ...

Neural network is one of the new soft computing methods commonly used for prediction of the thermodynamic properties of pure fluids and mixtures. In this study, we have used this soft computing method to predict the coefficients of the Antoine vapor pressure equation. Three transfer functions of tan-sigmoid (tansig), log-sigmoid (logsig), and linear were used to evaluate the performance of diff...

The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed [1] for modelling the interactions between oxygen and silicon atoms. The diffusion path is determined by constrained energy minimization, and the diffusivity is computed using jump rate theory. The calculated diffusivity D=0.025 exp(-2.43eV/k B T...

in this study some thermodynamic parameters including freezing point, boiling point and the vapor pressure of urmia lake salt water were investigated as some important environmentally monitored physicochemical properties of urmia lake. in this regard salt concentration is chiefly responsible for the modification of the thermodynamic properties of urmia lake water which affects its overall en...

Since its introduction in early 1990s, bulk-heterojunction organic photovoltaic solar cell (BHJ-OPV) has promised high-efficiency at ultra-low cost and weight, with potential for nontraditional applications such as building-integrated PV. There is a widespread presumption, however, that the complexity of morphology makes carrier transport in OPV irreducibly complicated, and possibly, beyond pre...

The structural properties of all diagrammatic expansions developed so far can be analyzed systematically with the help of functional equations. In Chapter 3 we have seen that the correlation functions obtained from the functional derivatives of Z[j] via relation (2.14), and the generating functional itself, contain many disconnected parts. Ultimately, however, we shall be interested only in the...