From simple topological considerations, a new method for calculating the coefficients of the Girifalco intermolecular potential for various fullerenes is proposed. It eliminates the necessity of fitting its coefficients to experimental data for each specific fullerene. We calculate this coefficients for few higher and smaller fullerenes and plot the corresponding potentials against the intermolecular distance. Results are compared with those for C-70 available in the literature The possibility for applications of this method is discussed
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamic...
A computational protocol making use of double hybrid functionals in conjunction with a recently deve...
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamic...
From simple topological considerations, a new method for calculating the coefficients of the Girifal...
From simple topological considerations on the molecular shapes, a new method for calculating the co...
From simple topological considerations on the molecular shapes, a new method for calculating the coe...
Generalizing the procedures of Girifalco and of Verheijen et al. and using results of the preceding ...
A discrete summation method has been developed to calculate the dispersion interaction potential bet...
Using the surface continuum approximation of carbon atoms and the interatomic Buckingham potential, ...
The intermolecular potential for solid fullerene is calculated within the Gordon-Kim statistical app...
The temperature dependences of the saturation vapor pressure of C96 and C36 fullerites and their pro...
The vibrational analysis of sp2-bonded carbon clusters with different nearest-neighbour interatomic ...
An approach of calculating thermodynamic properties of the high-temperature modification of C60 is e...
We study molecular properties of the high-temperature modification of fullerites. In the present wor...
The size-selective formation of eight molecular recognition pairs between the host corannulene and f...
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamic...
A computational protocol making use of double hybrid functionals in conjunction with a recently deve...
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamic...
From simple topological considerations, a new method for calculating the coefficients of the Girifal...
From simple topological considerations on the molecular shapes, a new method for calculating the co...
From simple topological considerations on the molecular shapes, a new method for calculating the coe...
Generalizing the procedures of Girifalco and of Verheijen et al. and using results of the preceding ...
A discrete summation method has been developed to calculate the dispersion interaction potential bet...
Using the surface continuum approximation of carbon atoms and the interatomic Buckingham potential, ...
The intermolecular potential for solid fullerene is calculated within the Gordon-Kim statistical app...
The temperature dependences of the saturation vapor pressure of C96 and C36 fullerites and their pro...
The vibrational analysis of sp2-bonded carbon clusters with different nearest-neighbour interatomic ...
An approach of calculating thermodynamic properties of the high-temperature modification of C60 is e...
We study molecular properties of the high-temperature modification of fullerites. In the present wor...
The size-selective formation of eight molecular recognition pairs between the host corannulene and f...
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamic...
A computational protocol making use of double hybrid functionals in conjunction with a recently deve...
We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamic...