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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 ...
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 ...
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 ...
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 ...
Oldoinyo Lengai Volcanic Ash for Removal of Hydrogen Sulfide and Ammonia from Biogas
(Scientific Research an Academic Publisher, 2018-04-13)
Oldoinyo Lengai mountain located in Northern Tanzania is the only active natrocarbonatite volcano with unusually alkali-rich natrocarbonatites which are not found elsewhere in the world. Volcanic ash formed earlier during ...
Study of interaction of chitosan with Fluoride
(Biointerface Research in Applied Chemistry, 2018-06-15)
Interaction of chitosan with fluoride (F-
) has been studied using experimental and computational methods. Chitosan was extracted from
prawns shells and modified by cross-linking with glutaraldehyde and protonation using ...
Semi-Transparent Building Integrated Photovoltaic Solar Glazing: Investigations of Electrical and Optical Performances for Window Applications in Tropical Region
(Hindawi, 2019-12-17)
Integrating solar PV technology with semi-transparent windows permits multifunctional operation as electricity generation and allowing natural light to enter the building, hence overall energy efficiency improvement. The ...
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 ...
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 ...