Add to ORKGMethods and prediction of formation heats of organic compounds are discussed. The main attention is concentrated on the calculations by means if the density functional theory
The prediction of detonation properties of the new generation of high-nitrogen energetic materials (...
The heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecul...
The procedure for estimation of heats of formation of compounds is illustrated by discussion of comp...
The heats of formation of some small molecules containing one or more of the following groups -CH/su...
A calculation method for heats of formation (HOF, referred to as ∆Hf) based on the density func-tion...
An empirical method based on additive procedures is proposed for estimating the heats offormation of...
Heat of formation is one of several important parameters used to assess the performance of energetic...
542-548A new theoretical approach is presented for calculation of gas phase heats of formation of n...
In this article, the first-principles prediction of enthalpies of formation is demonstrated for 669 ...
ABSTRACTbstract - This work presents a new predictive method for the estimation of properties of p...
A new approach to the development and parametrization of reactive potentials for organic compounds i...
Reliable information about isobaric heat capacities CP is necessary to determine the energies of org...
On the basis of the known experimental heats of combustions of the seventeen alkanes in condensed st...
A linear regression correction (LRC) approach was developed to account for the electron correlation ...
The enthalpies of formation of 50 selected hydrocarbon species have been calculated at different ab ...
The prediction of detonation properties of the new generation of high-nitrogen energetic materials (...
The heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecul...
The procedure for estimation of heats of formation of compounds is illustrated by discussion of comp...
The heats of formation of some small molecules containing one or more of the following groups -CH/su...
A calculation method for heats of formation (HOF, referred to as ∆Hf) based on the density func-tion...
An empirical method based on additive procedures is proposed for estimating the heats offormation of...
Heat of formation is one of several important parameters used to assess the performance of energetic...
542-548A new theoretical approach is presented for calculation of gas phase heats of formation of n...
In this article, the first-principles prediction of enthalpies of formation is demonstrated for 669 ...
ABSTRACTbstract - This work presents a new predictive method for the estimation of properties of p...
A new approach to the development and parametrization of reactive potentials for organic compounds i...
Reliable information about isobaric heat capacities CP is necessary to determine the energies of org...
On the basis of the known experimental heats of combustions of the seventeen alkanes in condensed st...
A linear regression correction (LRC) approach was developed to account for the electron correlation ...
The enthalpies of formation of 50 selected hydrocarbon species have been calculated at different ab ...
The prediction of detonation properties of the new generation of high-nitrogen energetic materials (...
The heats of formation at 0 K (ΔfH0) of 29 small (containing up to 3 heavy atoms) open-shell molecul...
The procedure for estimation of heats of formation of compounds is illustrated by discussion of comp...