neutral bidentate n-o type complexe of vo(ii) has been synthesized through condensation of dpenicillamine,(d-h2pen), with bis(acetylacetonate)- oxovanadium(iv),[vo(acac)2], at neutralmedium . the established schiff base(no type) complex was characterized on the basis of ir andmass spectroscopy techniques.besides,d-h2pen binding behavior to[vo(acac)2] has been studiedin thermodynamic viewpoint u...

The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and translational order parameters to quantify local structural order in atomic configurations. Extensive simulations are performed at different state points to measure stru...

the adsorption thermodynamic characteristic of cu2+ from aqueous solution onto humin andalso humic acid from a typical black soil in northeast china were examined at three different temperatures(298, 318 and 338 k) by batch isotherm experiments. results showed that humin was structurally differentfrom humic acid. the increase of temperature had a positive effect on the adsorption process. freun...

most of the biological phenomena are influenced by intermolecular recognition and interaction. thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. one of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isothermal...

In this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1H-Tetrazole (NPHT) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. The amount of ΔH, ΔS a...

 In this article, synthesis of the explosive 2, 6 (diamino) 3, 5 dinitro pyridine (ANPY) of the direct nitration reaction of 2, 6 diamino pyridine in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the the...

Protein-nucleic acid interaction plays an essential role in the regulation of gene expression. Structural and binding information provides insight into the mechanism of protein-nucleic acid recognition. Although there are structural databases for protein-nucleic acid complexes, there exists no database for protein-nucleic acid binding. Thus, we have decided to develop the Thermodynamic Database...