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    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 ...
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    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 ...
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    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 ...
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    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 ...
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    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 ...
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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 ...
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    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 ...
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    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 ...

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    Author
    Pogrebnoi, Alexander M. (8)
    Pogrebnaya, Tatiana P. (6)Karungi, Acheles (2)Kivevele, Thomas (2)Paschal, Catherine (2)Seriani, Nicola (2)Al-Qurashi, Ohoud S. (1)Ansbert, Clemence (1)Chengula, Plassidius J. (1)Costa, Rene (1)... View MoreSubjectEnthalpy of formation (2)1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (1)1-Ethyl-3-methylimidazolium tetrafluoroborate (1)Acetone-butanol-ethanol (1)Acid hydrolysis (1)Anchoring groups (1)Conformational isomers (1)Decarboxylated betanidin (1)Density functional theory (1)Fluorinated bis(trinitromethyl) azo triazoles (1)... View MoreDate Issued2020 (6)2021 (2)Has File(s)Yes (8)

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