Fatih Ucun

[ 1 ] - Continuous Energy Values of 3-Amino-4-Nitraminofurazan Molecule by Modern Optimization Techniques

The conformational energy values of 3-amino-4-nitraminofurazan (C2N4O3H2) molecule changing with two torsion angles were firstly calculated using density functional theory (DFT) with Lee-Young-Parr correlation functional and 6-31 G(d) basis set on Gaussian Program. And then, these obtained discrete data were made continuous by using Fuzzy Logic Modelling (FLM) and Artificial Neural Network (ANN...

[ 2 ] - Investigation of Variations of Isotropic g- and A- Values with Orientation of Trapped O2−, N2− and Cl2− Radicals in KCl and NaCl Crystals

[ 3 ] - Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene

The spectroscopic properties of the 2,2,6,6-tetramethyl-piperidine-1-oxyl (TEMPO) radicalderivatives of the fullerene (C60) were theoretically investigated. The ground state optimizedstructures of the radical adducts of the fullerene were calculated by using DFT (B3LYP) with 6-31G(d) level. It was concluded that a 6-6 ring junction of C60 moiety generally covalently links to thepiperidine ring ...