Browsing by Author "Aviyente, Viktorya."

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  • Experimental and computational investigation of structure- reactivity relationship of methacrylates 
    Karahan, Özlem. (Thesis (Ph.D.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2012., 2012.)
    In the first part of this work, a series of alkyl α-hydroxymethacrylates (RHMA) were synthesized and computationally modeled in order to understand the structure-reactivity relationships in their polymerizations. Several ...
  • Investigating the photoinitiated polymerization kinetics of thioxanthone acetic acid derivatives :|a computational study 
    Metin, Eyüp. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2019., 2019.)
    In this study, we have investigated the kinetic and thermodynamic parameters of the initiation reactions of two well-known photoinitiator types; One-Component Type II and conventional Type II. Density Functional Theory ...
  • Investigating the photophysical properties of benzophenone based TADF emitters :|a computational approach 
    Baş, Ekin Esme. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2021., 2021.)
    In this study, several TADF and non-TADF emitters containing benzophenone or its derivatives as the electron acceptor units have been investigated by implementing computational methods. M06-2X/6-31+G(d,p) method has been ...
  • Investigating the roles of important amino acid residues in GTPase activity of Elongation Factor-Tu (EF-Tu) 
    Gül, Şeref. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2010., 2010.)
    A large number of guanosine triphosphate (GTP)/ guanosine diphosphate (GDP) binding proteins (G-proteins), which usually have intrinsic (and/or stimulated) GTPase activity, are involved in a wide range of cellular regulatory ...
  • Investigation of interaction energies of topoisomerase I inhibitor: topotecan 
    Dikmenli, Ayşe Kumru. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2015., 2015.)
    Topoisomerases (Top1) cut one or both strands of DNA and therefore bring changes in the topology of DNA. They are ubiquitous enzymes which are essential for the cellular regulation of DNA supercoiling caused by processes ...
  • Investigation of the deamidation reaction in the enzyme triosephosphate isomerase by means of computational chemistry tools 
    Uğur, İlke. (Thesis (Ph.D.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2014., 2014.)
    Deamidation is the posttranslational modi cation of asparagine (Asn) and glutamine (Gln) residues, which is observed in several proteins and peptides. It has been shown that deamidation limits the lifetime of these ...
  • Kinetic and thermodynamic aspects of reactions involving thiyl radicals :|a computational approach 
    Fındık,Volkan. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2018., 2018.)
    In this study, the kinetics of the addition of different phenylthio radicals on the thiol-ene reactions mechanism have been computationally investigated for the first time. The contributions of substituents are examined ...
  • Modeling cycloaddition reactions 
    Agopcan, Sesil. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2011., 2011.)
    In this study, the selectivities in two types of cycloaddition reactions, namely Diels- Alder and 1,3-dipolar cycloadditions are investigated. In the first part, the diastereoselectivity in the hydrogen bonding assisted ...
  • Modeling free radical polymerization: cyclization and chain transfer reactions 
    Uğur, İlke. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2009., 2009.)
    In this study, the free radical polymerization of different unsaturated compounds is investigated. In the first part entitled “Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects ...
  • Modeling stereoselective reactions in solution 
    Yıldırım, Aslı. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2012., 2012.)
    In this study, ring-chain-ring tautomerization and asymmetric desymmetrization reactions are investigated by taking the solvent effect into account. In the first part, ring-chain-ring tautomerization mechanism is investigated ...
  • Modeling the isomerization of lactones and the role of catalysts in Hetero-Diels-Alder reactions 
    Dereli, Büşra. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2013., 2013.)
    In this study, the isomerization of a strigolactone analogue and the catalyst effect on the hetero-Diels-Alder reactions is investigated by the quantum mechanical tools. In the first part, the interconversion of the ...
  • Modeling the photo-oxidative degradation mechanisms of thiophene in boron-containing oligothiophenes and the ignition reactions of hypergolic propellants 
    Kucur, Oğuzhan. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2019., 2019.)
    This dissertation, employs computational methods to investigate i) the photooxidative degradation mechanisms of thiophene in boron-containing oligothiophenes and ii) the ignition reactions of hypergolic propellants. In ...
  • Modeling the potential use of polyfluorinated phthalocyanines as photosensitizers in photodynamic therapy 
    Koca, Başak. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2019., 2019.)
    In recent years, phthalocyanine compounds which possess an aromatic macro cyclic ring, have been extensively used in photodynamic therapy as non-toxic photosen sitizers due to their photophysical properties and their intense ...
  • Modeling the propagation, chain transfer and tacticity in free radical polymerization 
    Furuncuoğlu, Tuğba. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2010., 2010.)
    In this study, the free radical polymerization of methyl methacrylate (MMA) and NIsopropylacrylamide (NIPAM) is investigated by using Density Funtional Theory (DFT). In the first part, the role of thiophenols as chain ...
  • Modeling the selectivity in pericyclic reactions 
    Ölçüm, Nihan Çelebi. (Thesis (Ph.D.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2009., 2009.)
    Pericyclic reactions are very powerful and widely utilized transformations to obtain complex molecules. The selective versions have received remarkable interest and have found extensive use in synthetic organic chemistry ...
  • Modeling the selectivity of Diels Alder reactions in various media 
    Bahadır, Gamze. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2016., 2016.)
    The goal of this research is to model and understand the Diels-Alder and 1,3- dipolar cyclo addition type of reactions in divergent media via two main reactions. In the rst part of this dissertation the exo/endo selectivity ...
  • Modeling the selectivity, catalytic and binding effects in organic reactions and protein environment 
    Dedeoğlu, Burcu. (Thesis (Ph.D.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2015., 2015.)
    In this dissertation, quantum chemical tools, in particular density functional methods are used to address problems related with the selectivity, catalytic and binding effects in different fields of chemistry, such as ...
  • Modeling the solvent effect in free radical polymerization and deamidation of peptides 
    Doğan, Berna. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2012., 2012.)
    In the first part of this study, the kinetics free radical polymerization of ethyl methacrylate (EMA) and ethyl α-hydroxy methacrylate (EHMA) in solution is investigated; in the second part the deamidation in three different ...
  • Modeling the solvent effect, kinetics, morphology and catalysis in polymerization reactions 
    Özaltın, Tuğba. (Thesis (Ph.D.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2016., 2016.)
    In this dissertation, quantum chemical tools, in particular density functional theory (DFT), molecular dynamics (MD) and coarse-grained (CG) simulations are used to address the solvent e ect, kinetics, morphology and ...
  • Modeling the structure-reactivity relationship of acrylates 
    Değirmenci, İsa. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2005., 2005.)
    Photoinitiated polymerization of acrylates is one of the most common processes for therapid production of polymeric cross-linked materials with defined properties. Acrylicmonomers have different reactivity behavior during ...

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