the behavior of nanoscale energetic materials is quite different from micronsized energetic materials inmany ways. recently, some techniques such as sol-gel method, high speed air impaction and vacuum codeposition have been employed to obtain nanoscale energetic materials. however, only few attentionswere paid to nanoscale energetic materials because of the fabrication difficulty. in this paper...

Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...

The quantum chemical calculations were performed to investigate the interplay between the anion˗π and intramolecular hydrogen bond (IMHB) interactions in the various complexes of 1,3,5-triamino-2,4,6-trinitrobenzene (ANB) with Hˉ, Fˉ, Clˉ and Brˉ anions. For better understanding the cooperative effects, the parent molecules (ANB) and the corresponding complexes of 1,3,5˗trinitrobenzene with the...

Though the gas sensing applications of graphdiyne have widely reported; however, biosensing utility needs to be explored. This study deals with sensitivity nanoflake (GDY) towards uric acid (UA) within density functional framework. The is allowed interact from all possible orientations. Based on these interacting geometries, complexes are differentiated naming, i.e., UA1@GDY, UA2@GDY, UA3@GDY, ...

in this work, thermal degradation behavior of a fuel-rich energetic mixture containing epoxy binder was studied by thrmogravimetric analysis and differential scanning calorimetry under dynamic nitrogen atmosphere at different heating rates. variation of the thermal degradation activation energy of the mixture was evaluated by differential and integral isoconversional methods via akts software p...

ssDNA binding proteins (SSBs) protect ssDNA from chemical and enzymatic assault that can derail DNA processing machinery. Complexes between SSBs and ssDNA are often highly stable, but predicting their structures is challenging, mostly because of the inherent flexibility of ssDNA and the geometric and energetic complexity of the interfaces that it forms. Here, we report a newly developed coarse-...

Many functional proteins are at least partially disordered prior to binding. Although the structural transitions upon binding of disordered protein regions can influence the affinity and specificity of protein complexes, their precise energetic contributions to binding are unknown. Here, we use a model protein-protein interaction system in which a locally disordered region has been modified by ...

Density functional computations were performed on two tetracoordinated Ni(II) complexes as high nitrogen content energetic materials (1: dinickel bishydrazine ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazole and 2: dinickel tetraazide ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazolate). The geometrical structures, relative stabilities and sensitivities, and thermodynamic properties of the complexes...