Sökning: "Zilvinas Rinkevicius"
Hittade 5 avhandlingar innehållade orden Zilvinas Rinkevicius.
1. Density functional theory for magnetic resonance parameters of radicals
Sammanfattning : .... LÄS MER
2. Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
Sammanfattning : .... LÄS MER
3. Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules
Sammanfattning : The present thesis is concerned with the theoretical studies on magnetic and photochemical properties of organic molecules. The ab initio and first principles theories were employed to investigate the vibrational effects on the isotropic hyperfine coupling constant (HFCC) known as the critical parameter in electron paramagnetic resonance spectrum, the theoretical simulations of the vibronically resolved molecular spectra, the photo-induced reaction mechanism of α-santonin and the spin-forbidden reaction of triplet-state dioxygen with cofactor-free enzyme. LÄS MER
4. New efficient integral algorithms for quantum chemistry
Sammanfattning : The contents of this thesis are centered in the developement of new efficient algorithms for molecular integral evaluation in quantum chemistry, as well as new design and implementation strategies for such algorithms aimed at maximizing their performance and the utilization of modern hardware.This thesis introduces the K4+MIRROR algorithm for 2-electron repulsion integrals, a new ERI integral scheme effective for both segmented and general contraction, which surpasses the performance of all previous ERI analytic algorithms published in the literature. LÄS MER
5. Multicomponent Resonant Nanostructures: Plasmonic and Photothermal Effects
Sammanfattning : In recent decades, plasmonic nanoparticles have attracted considerable attention due to their ability to localize electromagnetic energy at a scale much smaller than the wavelength of optical radiation. The study of optical plasmon waveguides (OPWs) in the form of chains of nanoparticles is important for modern photonics. LÄS MER
