Search for dissertations about: "Theoretical Chemistry and Biology"
Showing result 11 - 15 of 66 swedish dissertations containing the words Theoretical Chemistry and Biology.
-
11. Small and Large, Charged Molecules in Solution and at Interfaces
Abstract : The influence of small and large, charged molecules on the properties of aqueous interfaces has important implications in chemistry, biology, and medicine. For example, at the surface of marine aerosols, the presence of halide anions and tropospheric gases gives way to multiphase chemical reactions affecting climate and air quality. READ MORE
-
12. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions
Abstract : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. READ MORE
-
13. Theoretical Studies on CO2 Reduction Electrocatalysts
Abstract : The atmospheric CO2 concentration has increased by more than 20% since 1980s and has now reached the highest level than at any point in the past 800 000 years. Electrochemical CO2 reductions are receiving particular in- terest as the apparatus are relatively easy to maintain and cheap to operate. READ MORE
-
14. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures
Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE
-
15. Applications of Molecular Dynamics in Atmospheric and Solution Chemistry
Abstract : This thesis focuses on the applications of molecular dynamics simulation techniques in the fields of solution chemistry and atmospheric chemistry. The work behind the thesis takes account of the fast development of computer hardware, which has made computationally intensive simulations become more and more popular in disciplines like pharmacy, biology and materials science. READ MORE