In the first part of this dissertation, computer-aided drug design approaches, structurebased methodologies such as docking, molecular dynamics simulations and Gibbs free energy calculations with Molecular Mechanics-Generalized ...

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 ...

Most organic reactions occur in several consecutive steps that include the generation of highly reactive intermediates, which are short-lived. Keteniminium salts (KI) are key and versatile intermediates in synthetic organic ...

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 ...

This thesis has two main parts, involving theoretical studies based on Density Functional Theory (DFT), related to [2+2] cycloaddition reactions of keteniminium salts, (KI)s, and their applications in industry. In the first ...

This dissertation is composed of two parts, the catalytic effect of transition metals on chemical reactions in the fields of inorganic and organic chemistry has been handled by utilizing Density Functional Theory. In the ...

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 ...

In this study, the linear and non-linear optical properties of two recently synthesized polythiophene based dyes, DTP1 and DTP2, were investigated. In the first part, a thorough conformational search was performed, the ...

This study is a computational analysis of thermally activated delayed fluores cence (TADF) properties for ten molecules emitting red color, together with three molecules having only fluorescent emission. Four different ...