Add to ORKGResults of unrestricted Hartree-Fock calculations (at various basis set levels) are used for rationalizing static and dynamic properties of free radicals. A detailed classification of these species, based on their electronic structure and their stabilization energy, is presented. The latter concept is shown to be a good tool for analyzing the self-reactivity of free radicals.Anglai
In the framework of the theoretical approach of the structure and reactivity of chemical intermediat...
The application of IR-spectroscopy supplemented by method of isodesmic (formal) reactions which char...
Author Institution: The UniversityThis review lecture is concerned with the study of the radiofreque...
Results of unrestricted Hartree-Fock calculations (at various basis set levels) are used for rationa...
Free Radicals are very important in atmospheric chemistry for its high reactivity and high concentra...
Author Institution: Department of Chemistry, Virginia Polytechnic Institute and State UniversityUnre...
68-74The local reactivity indices such as condensed fukui function (fAo) , unpaired spin population...
In Part I infinitesimal self-consistent field Hartree-Fock perturbation theory is applied to the cal...
Free radicals are complexes of abnormal valency, which possess additive properties, but do not carry...
Published data now available on the use of correlation analysis in free-radical chemistry are discus...
fsIn Part I, the theoretical basis for the calculation of electron spin resonance hyperfine coupling...
In this paper we present the first results for linear response theory in the multireference Fock spa...
This thesis is concerned with the calculation of spin density distributions in molecular systems wit...
The papers in this monograph reveal the considerable advances made during the past decade in the dir...
Free radicals are chemical species (atoms, molecules, or ions) containing one or more unpaired elect...
In the framework of the theoretical approach of the structure and reactivity of chemical intermediat...
The application of IR-spectroscopy supplemented by method of isodesmic (formal) reactions which char...
Author Institution: The UniversityThis review lecture is concerned with the study of the radiofreque...
Results of unrestricted Hartree-Fock calculations (at various basis set levels) are used for rationa...
Free Radicals are very important in atmospheric chemistry for its high reactivity and high concentra...
Author Institution: Department of Chemistry, Virginia Polytechnic Institute and State UniversityUnre...
68-74The local reactivity indices such as condensed fukui function (fAo) , unpaired spin population...
In Part I infinitesimal self-consistent field Hartree-Fock perturbation theory is applied to the cal...
Free radicals are complexes of abnormal valency, which possess additive properties, but do not carry...
Published data now available on the use of correlation analysis in free-radical chemistry are discus...
fsIn Part I, the theoretical basis for the calculation of electron spin resonance hyperfine coupling...
In this paper we present the first results for linear response theory in the multireference Fock spa...
This thesis is concerned with the calculation of spin density distributions in molecular systems wit...
The papers in this monograph reveal the considerable advances made during the past decade in the dir...
Free radicals are chemical species (atoms, molecules, or ions) containing one or more unpaired elect...
In the framework of the theoretical approach of the structure and reactivity of chemical intermediat...
The application of IR-spectroscopy supplemented by method of isodesmic (formal) reactions which char...
Author Institution: The UniversityThis review lecture is concerned with the study of the radiofreque...