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Structural and thermodynamic characteristics of ionic associates in vapors over sodium bromide and iodide
(Nature Switzerland AG., 2010-05-16)
Nonempirical methods are used to calculate the geometric parameters, the frequencies of normal vibrations, and thermochemical characteristics of ions existing in saturated vapors over sodium bromide and iodide: Na2X+, NaX ...
Structure and properties of molecular and ionic clusters in vapour over caesium fluoride
(Taylor & Francis Online, 2015-02-11)
The properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2−, Cs3F2+, Cs2F3−, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density ...
Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals
(Springer Nature Switzerland AG., 2020-03-20)
Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH3NH3SnI3 amongst others ...
Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
(Elsevier B.V., 2017-10-01)
The cluster ions Ba2I3+, Ba3I5+ and Ba4I7+ were detected earlier in saturated vapour over barium diiodide using high temperature mass spectrometric technique. In this work the structure and thermodynamic properties of the ...
Complex Hydrides Li2MH5 (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties
(Science Publishing Group, 2015-12-18)
Gaseous lithium complex hydrides Li2MH5 (M = B, Al) have been studied using DFT/B3P86 and MP2 methods with 6-311++G(d,p) basis set. High content of hydrogen by these materials accord them with good candidacy as a class of ...
Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride
(Science Publishing Group, 2015-12-22)
The geometrical structure and the vibrational spectra of dimer Rb2Cl2, trimer Rb3Cl3, tetramer Rb4Cl4 molecules and heptaatomic Rb4Cl3+, Rb3Cl4– ions were studied. The cluster molecules and ions had been detected in ...
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study
(Springer Nature Switzerland AG., 2020-08-05)
Design and synthesis of new potent sensitizers are of interest for realization of high-efficiency Dye Sensitized Solar Cells (DSSCs). Modification of the triphenylamine-based dyes by introducing suitable anchoring groups ...
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 ...