Sökning: "NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi"
Visar resultat 6 - 10 av 47 avhandlingar innehållade orden NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi.
6. Theoretical Studies on Electronic and Vibrationally Resolved Multi-Photon Absorption and Dichroism
Sammanfattning : This thesis presents time-dependent density functional theory studies on electronic and vibronically resolved linear and nonlinear optical absorption and dichroism spectra of organic molecules. Special attention has been paid to the influence of solvent environment and molecular vibrations on one-, two- and three-photon absorption and one- and two-photon circular dichroism. LÄS MER
7. First principles simulations of electron transport at the molecule-solid interface
Sammanfattning : In this thesis I concentrate on the description of electron transport properties of microscopic objects, including molecular junctions and nano junctions, in particular, inelastic electron tunneling in surface-adsorbate systems are examined with more contemplations. Boosted by the rapid advance in experimental techniques at the microscopic scale, various electric experiments and measurements sprung up in the last decade. LÄS MER
8. Development and Implementation of Methods in Theoretical Chemistry
Sammanfattning : The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. LÄS MER
9. Theoretical aspects of tetrapyrrole biochemistry
Sammanfattning : Modern theoretical simulations are able to provide significant insight into biochemical problems on a scale which continues to expand. With the aid of computer power and the sophisticated programs of researchers in the field, we have addressed a series of problems related to the so-called tetrapyrrole cofactors found in all living organisms. LÄS MER
10. Theoretical Reflections of Solvation in Polar Media
Sammanfattning : Using experiments it is rather easy to measure things on the macroscopic length scale, while it is much harder to measure something in the microscopic world like molecular structure. The opposite is true in theoretical chemistry. LÄS MER