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Now showing items 21-24 of 24
Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
(Science Publishing Group, 2014-08-10)
The interaction between glucosamine molecules has been studied theoretically. The geometrical structures of monomer (A), dimer (AA) and trimer (AAA) molecules of glucosamine were optimized and vibrational spectra were ...
Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study
(Springer Nature Switzerland AG., 2021-04-17)
The orthorhombic phase of guanidinium tin halide perovskites C(NH2)3SnX3, X = Cl, Br, I has been studied by quantum chemical method. The lattice parameters are optimized to obtain the minimum energy using the density ...
High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties
(Springer Nature Switzerland AG., 2020-10-19)
High energy density materials (HEDM) have gained extensive attention due to their energetic properties and safety issues. Nitro and fluoro groups, among others, have become viable substituents on the triazole framework ...
Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application
(John Wiley & Sons, Inc., 2021-01-25)
Along with attractiveness of natural dyes for solar technologies, the instability is a well‐known drawback of the dyes, which impedes their usage for dye sensitised solar cells (DSSCs) application. The planar isomer appeared ...