… study, the BDE is defined as the difference between the zero-point energy corrected total
energies at 0 K of the parent nitrotriazines … energies) of nitrotriazine molecules, fragments and …

… Elde edilen bütün nitrotriazine türevlerinin geometrik özellikleri, elektronik yapıları ab
initio ve yoğunluk fonksiyon teorisi (DFT) metodları 6-31G(d,p), 631+G(d,p), 6-311G(d,p), 6-311+G(…

… In this article, a series of nitramines containing pyridine ring were studied by density functional
theory (DFT). The gas-phase heats of formation were predicted based on the isodesmic …

… In this work, we used the density functional theory (DFT) method to calculate the heats of
formation (HOFs), explosive properties and thermal stabilities of our designed energetic …

… In this work, we report a systematic study on the HOFs, thermal stability, and energetic
properties of a series of TETZ and TTZ derivatives by using density functional theory (DFT) method…

… In the present study, the complete series of nitropyridine derivatives was selected to calculate
the heats of formation through the selected isodesmic reaction, using various DFT methods …

… This work prompted us to study the energetic properties of various salts of the substituted …
In this work, we report a systematic study using density functional theory (DFT) of the heats …

… The focus of this research is on reactive dyes: dyes that have non-metallic groups capable …
larger systems to be studied by ab initio and Density Functional Theory (DFT) techniques and …

… studies of a series of nitro-triaziridines showed that the oxygen balance must be considered
for designing high-energy compounds [27]. DFT study … using density functional theory (DFT) …

… The present study investigates important properties of energetic materials … and stability
by employing density functional theory. A systematic structure–… A DFT study on nitrotriazines …