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- 2Time-dependent density functional theory
- 1Ab initio
- 1Adiabatic Excitation Energies
- 1Aminoalkyl Carbenes
- 1Atoms in Molecules
Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical) description of motion: semiclassical mechanics. The heart of semiclassical theory is the use of the classical path (or,...
Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group ElementsDownload
The first section of this thesis is concerned with the computational study of excited state properties of boron-dipyrromethene (BODIPY) organic dyes using ab initio and time-dependent density functional theory (TD-DFT) methods. Through a comprehensive benchmark of TD-DFT methods against...
Quantum Chemical Investigations of Structural and Photophysical Properties of Emissive RNA Nucleobase AnaloguesDownload
The photostability of nucleic acid constituents is crucial in maintaining the integrity of our genetic code. This is achieved by the essential mechanism of ultrafast radiationless decay of the singlet excited state to the electronic ground state of nucleobases. While this mechanism provides...
In this thesis, we simulated the resonance Raman spectra of uracil and its derivatives, including 5-halogenated (F, Cl, Br) uracils and thymine, using the Herzberg-Teller short-time dynamics formalism. The electronic structure calculations are carried out using density functional theory (DFT) for...
Towards Molecular Quantum Computing: Laser Pulse Shaping of Quantum Logic Gates on Diatomic MoleculesDownload
The intent of this study is to determine the feasibility of diatomics as molecular quantum computing candidates and shed insight into the use of such experimental laser pulse shaping methods to represent quantum logic gates. Four appropriate rovibrational states of model diatomic molecules are...