Add to ORKG421-422Density functional (DF) method is used to estimate the isotropic hyperfine coupling constants of the radical cations of pyrrole, furan and thiophene. The calculated results are in good agreement with experiment. The DF results are of a quality better than those obtained from second-order Moller-Plesset (UMP2) method with frozen core approximation
Density functional theory (DFT) finds increasing use in applications related to biological systems. ...
International audienceThe HFCCs of the radical cations of a series of amines have been determined at...
The present paper reports an original computational strategy for the computation of the isotropic hy...
AbstractHybrid density functional calculations are used to directly calculate the principal hyperfin...
2493-2495B3LYP density functiona l with 6-31G* basis set has been used to estimate ESR proton hyper...
The radical anion of aceneazulenedione in which a benzoquinone is fused to an azulene moiety was gen...
Su ve benzen çözeltilerinde 5,5-dimetil-1-pirolin N-oksit (DMPO)'nun bazı radikal ürünlerinin temel ...
Density functional theory is applied to the calculation ofthe isotropic byperfine coupJing constants...
A detailed ab initio study of isotropic and anisotropic hyperfine couplings (hfc) is presented for t...
Density functional theory calculations using several popular exchange and correlation functionals an...
A detailed ab initio study of isotropic and anisotropic hyperfine couplings (hfc) is presented for t...
Spin density distributions in the radial anions of some heterocycles derived from thiophene, furan a...
The ground state optimized structures of some radical adducts of 2-methyl-2-nitrosopropane in water,...
International audienceThe performance of modern density functionals for the prediction of molecular ...
With the aim of producing accurate band structures of conjugated systems by employing the states of ...
Density functional theory (DFT) finds increasing use in applications related to biological systems. ...
International audienceThe HFCCs of the radical cations of a series of amines have been determined at...
The present paper reports an original computational strategy for the computation of the isotropic hy...
AbstractHybrid density functional calculations are used to directly calculate the principal hyperfin...
2493-2495B3LYP density functiona l with 6-31G* basis set has been used to estimate ESR proton hyper...
The radical anion of aceneazulenedione in which a benzoquinone is fused to an azulene moiety was gen...
Su ve benzen çözeltilerinde 5,5-dimetil-1-pirolin N-oksit (DMPO)'nun bazı radikal ürünlerinin temel ...
Density functional theory is applied to the calculation ofthe isotropic byperfine coupJing constants...
A detailed ab initio study of isotropic and anisotropic hyperfine couplings (hfc) is presented for t...
Density functional theory calculations using several popular exchange and correlation functionals an...
A detailed ab initio study of isotropic and anisotropic hyperfine couplings (hfc) is presented for t...
Spin density distributions in the radial anions of some heterocycles derived from thiophene, furan a...
The ground state optimized structures of some radical adducts of 2-methyl-2-nitrosopropane in water,...
International audienceThe performance of modern density functionals for the prediction of molecular ...
With the aim of producing accurate band structures of conjugated systems by employing the states of ...
Density functional theory (DFT) finds increasing use in applications related to biological systems. ...
International audienceThe HFCCs of the radical cations of a series of amines have been determined at...
The present paper reports an original computational strategy for the computation of the isotropic hy...