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Browsing M.S. Theses by Author "Aviyente, Viktorya."

Browsing M.S. Theses by Author "Aviyente, Viktorya."

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  • A computational analysis of solvent effect :|thiol-ene reactions and CaO bond strength within hydrated calcium clusters 
    Munar, İpek. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2020., 2020.)
    In the first part this thesis, the solvent effect on thiol-ene reaction kinetics is elucidated. The effect of polar media on the reaction kinetics is taken into account by using the transition state theory, the reactivities ...
  • A computational approach to evaluate the pKa's of quinazoline derivatives 
    Kıran, Melisa. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2022., 2022)
    One of the most important constants in chemistry is the ionization (dissociation) constant (pKa). Estimating the pKa value(s) for a potential drug is critical, especially since computations are considerably less expensive ...
  • A computational approach to optical and charge carrier properties of organic semiconductors 
    Turan, Haydar Taylan. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2017., 2016.)
    In this study, the structural and optical properties of various organic semiconductors have been computationally investigated. In the first part, linear and nonlinear optical properties of a series of bis(E-dimesitylbory ...
  • A computational approach to the core of eunicellins 
    Bozkurt, Esra. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2012., 2012.)
    The asymmetric Diels-Alder reaction has attracted much interest for decades. Most recently, interest in the use of catalysts in cycloadditions has gained momentum due to their capacity to provide complex stereoselectivity ...
  • A computational insight on self - etchinh and bistyrenic monomers 
    Özaydın, Gül Beste. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2019., 2019.)
    Cyclopolymerization reaction of difunctional styrene monomers and the efficient binding of self-etching monomers to the hydroxyapatite component of the tooth have been widely studied using empirical approaches. However, ...
  • A computational study on the design of donor - acceptor copolymers for organic photovoltaic materials 
    Kahraman, Birce. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2017., 2017.)
    Organic solar cells are one kind of renewable energy. In this study, 50 different donor-acceptor oligomers, which were used for photovoltaic materials, were investigated by using 5 different acceptors, which are ...
  • Activity of topotecan as topoisomerase IB inhibitor 
    Bali, Semiha Kevser. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2018., 2018.)
    Human Topoisomerase I (TopoI) is an enzyme that relaxes the supercoils on the DNA. First, it creates a nick only on one strand of DNA by covalently binding to it, and relaxes DNA by rotating the nicked strand around the ...
  • Conformational analysis of 2-[(4-substituted-phenyl)seleno]-1,3-dithianes: |a theoretical approach 
    Şenyurt, Nurcan. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Sciences and Engineering, 1997., 1997.)
    In this study the conformational analysis of 2-(4-substituted-phenyl)seleno-1,3-dithiane with H, Cl, F, CH3, CF3, NO2, OCH3 and N(CH3)2 substituents have been studied computationally both in gas phase and in solvent with ...
  • Conformational equilibria of alpha-substituted cyclohexanones with different chalcogens (O, S, Se) 
    Duran, Emine Sevim Dilek. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 1999., 1999.)
    The conformational analysis of alpha-substituted cyclohexanones with different chalcogens (OH, SH, SeH, OC6H5, SC6H5, SeC6H5) has been studied in gas phase with semi-empirical PM3 and ab initio HF/6-31G*. The para F, Cl, ...
  • Design of new thermally activated delayed fluorescence materials for oled applications using computational chemistry 
    Özbek, Rengin Büşra. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2019., 2019.)
    This study is a theoretical assessment of thermally activated delayed fluorescence (TADF) features of fourteen molecules. The analysis based on three different descriptors; the twisting angle (α), Φs index and ∆ES−T. The ...
  • Elucidation of phosphate hydrolysis mechanism in water and in the elongation factor Tu (EF-Tu) 
    Ertem, Mehmed Zahid. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2007., 2007.)
    The nature of phosphate hydrolysis reactions in solutions and in proteins is a topic that draws significant amount of interest due to the critical role of the phosphate hydrolysis reactions in the cellular activities. ...
  • 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 ...
  • 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 ...

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