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Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study
(Science Publishing Group, 2015-09-03)
Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present
study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ...
Theoretical study of properties of Cs2Cl+, CsCl2−, Cs3Cl2+, and Cs2Cl3− ions: Effect of Basis set and Computation Method
(Rwanda Journal, 2012-07)
Theoretical study of properties of Cs2Cl+, CsCl2−, Cs3Cl2+ and Cs2Cl3− ions has been performed using the density functional theory (DFT/B3LYP) and the second order Møller-Plesset perturbation theory (MP2). Two triple-zeta ...
Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions
(Open Access Library Journal, 2015-10-30)
The interaction of dimers of glucosamine and acetylglucosamine molecules with sodium ion has
been studied using the DFT/B3LYP approach. The optimization of geometrical parameters and vibrational spectra calculations were ...