Browsing Research Articles [MEWES] by Author "Pogrebnoi, Alexander M."
Now showing items 1-20 of 24
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Betanidin isomerisation and decarboxylation, thermodynamic and charge transfer dye properties towards dye sensitised solar cells application
Costa, Rene; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (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 ... -
Complex Hydrides Li2MH5 (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties
Tsere, Melkizedeck Hiiti; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (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 ... -
Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
Onoka, Isaac; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (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
Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (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
Ansbert, Clemence; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (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 ... -
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study
Deogratias, Geradius; Al-Qurashi, Ohoud S.; Wazzan, Nuha; Seriani, Nicola; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (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 ... -
Investigation of Rheological Behavior of Untreated and Microwave-Assisted Alkaline Pretreated Sugarcane Straw for Biofuel Production
Karungi, Acheles; Pogrebnoi, Alexander M.; Kivevele, Thomas (Springer Nature Switzerland AG., 2020-07-05)Purpose Biomass slurries, such as those subjected to microwave-assisted alkaline (MAA) pretreatment, will become common substrates for the production of biofuels in the future. While the rheology of acid and ionic liquid ... -
Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study
Chengula, Plassidius J.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Elsevier B.V., 2020-02-01)The theoretical study of neutral ion pairs of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) has been performed. The formation ... -
Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
Jacob, Fortunatus; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (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 ... -
Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals
Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P.; Seriani, Nicola (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 ... -
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
Mwanga, Stanley F.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Elsevier B.V., 2015-02-16)The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 ... -
Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
Abubakari, Ismail; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Science Publishing Group, 2015-10-19)In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F + , RbF2 – , Rb3F2 + , and Rb2F3 – were studied by density functional theory (DFT) with hybrid ... -
Oldoinyo Lengai Volcanic Ash for Removal of Hydrogen Sulfide and Ammonia from Biogas
Kandola, Isack; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (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 ... -
Optimization of microwave-assisted alkali pretreatment followed by acid hydrolysis of sugarcane straw for production of acetone-butanol-ethanol
Karungi, Acheles; Pogrebnoi, Alexander M.; Kivevele, Thomas (Taylor & Francis Online, 2020-05-07)The production of acetone-butanol-ethanol (ABE) calls for effective pretreatment and hydrolysis techniques to maximize reducing sugar yields. In this study, optimized microwave-assisted alkali (MAA) pretreatment followed ... -
Structural and thermodynamic characteristics of ionic associates in vapors over sodium bromide and iodide
Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M.; Kudin, Lev S. (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
Mwanga, Stanley F.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (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 ... -
Structure and thermodynamic properties of positive and negative cluster ions in saturated vapour over barium dichloride
Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P.; Kudin, Lev S.; Tuyizere, Sarathiel (Taylor & Francis online, 2013-03-13)Geometrical structure, vibration spectra, and enthalpies of dissociation have been investigated for the ions BaCl3−, Ba2Cl3+, Ba3Cl5+, and Ba4Cl7+ which were detected earlier in the saturated vapour over BaCl2. Quantum ... -
Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry
Costa, Rene; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (IEEE, 2015-03-05)The properties of Rb 2 I + , RbI 2 - , Rb 3 I 2 + and Rb 2 I 3 - ions were studied using two quantum chemical methods, DFT and Møller-Plesset perturbation theory of the 2 nd order. The effective core potential with Def2-QZVP ... -
Supersalts Na2AlX5 (X = F, Cl): Quantum Chemical Study of the Structure, Vibration Spectra and Thermodynamic Properties
Ulime, Evance A.; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (Current Journal of Applied Science and Technology, 2017-06-27)Theoretical investigation, prediction and design of novel supersalts Na2AlX5 (X = F, Cl) have been performed. The formation of the supersalts was considered through association reactions between different building blocks: ... -
Theoretical Study of Cluster Ions Existing in Vapours over Cesium Bromide and Iodide
Mwanga, Stanley F.; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (British Journal of Applied Science & Technology, 2015-05-13)The properties of ions Cs2X+, Cs3X2+, CsX2−, and Cs2X3− (X = Br or I) have been studied using the density functional theory and Möller–Plesset perturbation theory of the 2nd and 4th order. For all species the equilibrium ...