Add to ORKGThe work is focused on the obtaining thermochemical properties of the linear polynitramines to predict their detonation properties. The basic thermochemical parameters are enthalpies ?f H° (298,g) in the gas and solid phase as well. The values of the enthalpy in the gas phase were obtained at a theoretical level by quantum chemical DFT calculations using both an isodesmic reactions and direct thermochemical G-Gaussian recipes. Conversion to the enthalpy in the solid phase ?f H° (298,s) was carried out using sublimation enthalpies ?s H° (298,g) obtained on the empirical level. The results were mutually compared and correlated with the structure of the linear polynitramines
Heat of formation is one of several important parameters used to assess the performance of energetic...
Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is...
By using thermochemical data reported for a series of chelates of the type [Ln(thd)3], thd = 2, 2, 6...
We present density functional theory level predictions and analysis of the basic properties of newly...
The prediction of detonation properties of the new generation of high-nitrogen energetic materials (...
Polyglycerine polynitrates, such as NG (Nitroglycerine) can be used as energetic plasticizers of pro...
This work is focused on chemistry of linear polynitramines, their physical-chemical and explosive pr...
Using a variety of density functional, post-Hartree-Fock and composite methods, in conjunction with ...
Two basic properties of chemical compounds are the structures and the energies of their molecules. T...
The linear equation ΔcHo = i + f (N - g), in which i and f are the factors of correlation, describin...
The gas-phase enthalpies of formation (Δ<sub>f</sub><i>H</i><sub>298</sub><sup>o</sup>) of 57 alipha...
On the basis of the current idea of thermal nature of detonation initiation of energetic materials, ...
All-nitrogen materials, as a unique branch of energetic materials, have gained huge attentions, of w...
As part of a series of studies evaluating the thermodynamic properties of new potential high energy ...
The main goal of the presented thesis is a theoretical study of heat of formation for high-nitrogen ...
Heat of formation is one of several important parameters used to assess the performance of energetic...
Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is...
By using thermochemical data reported for a series of chelates of the type [Ln(thd)3], thd = 2, 2, 6...
We present density functional theory level predictions and analysis of the basic properties of newly...
The prediction of detonation properties of the new generation of high-nitrogen energetic materials (...
Polyglycerine polynitrates, such as NG (Nitroglycerine) can be used as energetic plasticizers of pro...
This work is focused on chemistry of linear polynitramines, their physical-chemical and explosive pr...
Using a variety of density functional, post-Hartree-Fock and composite methods, in conjunction with ...
Two basic properties of chemical compounds are the structures and the energies of their molecules. T...
The linear equation ΔcHo = i + f (N - g), in which i and f are the factors of correlation, describin...
The gas-phase enthalpies of formation (Δ<sub>f</sub><i>H</i><sub>298</sub><sup>o</sup>) of 57 alipha...
On the basis of the current idea of thermal nature of detonation initiation of energetic materials, ...
All-nitrogen materials, as a unique branch of energetic materials, have gained huge attentions, of w...
As part of a series of studies evaluating the thermodynamic properties of new potential high energy ...
The main goal of the presented thesis is a theoretical study of heat of formation for high-nitrogen ...
Heat of formation is one of several important parameters used to assess the performance of energetic...
Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is...
By using thermochemical data reported for a series of chelates of the type [Ln(thd)3], thd = 2, 2, 6...