Sökning: "Quantum Chemistry"
Visar resultat 21 - 25 av 361 avhandlingar innehållade orden Quantum Chemistry.
21. Matrix Algebra for Quantum Chemistry
Sammanfattning : This thesis concerns methods of reduced complexity for electronic structure calculations. When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. LÄS MER
22. ZnO Quantum Dots : Size Dependent Optical, Vibrational and Photoelectrochemical Properties
Sammanfattning : This thesis is devoted to quantum dots of ZnO in the size regime 2.5-10 nm.The focus is directed towards their size dependent properties with specialemphasis on the optical, vibrational and photocatalytic properties. The particleswere synthesized by hydrolysis in alkaline zinc acetate solution. LÄS MER
23. Quantum Chemical Exploration of Nitriles in Prebiotic Chemistry and Astrobiology
Sammanfattning : The Universe hosts countless different chemical environments, such as planets, moons, comets and the interstellar medium. The diverse pressures, temperatures and chemical compositions of these environments make a wide variety of processes possible. LÄS MER
24. Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation
Sammanfattning : Quantum chemical methods have been used to provide a better understanding of the photochemistry of astaxanthin and phytochromobilin; the photoenzymic repair of UV-light induced DNA damages; and the formation of lignin. The carotenoid astaxanthin (AXT) is responsible for the colouration of lobster shell. LÄS MER
25. Structure and spectroscopy of bio- and nano-materials from first-principles simulations
Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER