Sökning: "calculation of circular dichroism"

Hittade 4 avhandlingar innehållade orden calculation of circular dichroism.

1. 1. The circular dichroism of DNA-ligand systems

   Författare :Reidar Lyng; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; 6-diamidino-2-phenylindole; transition moments; methylene blue; optical activity; DNA ligand; DNA; induced circular dichroism; calculation of circular dichroism; Ru 1; circular dichroism; 10-phenathroline ; 4 ;

   Sammanfattning : .... LÄS MER

3. 2. Implementation of complex polarization propagator theory for linear response properties of large molecular systems

   Författare :Manuel Brand; Patrick Norman; Berta Fernández Rodríguez; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : Since its beginning, the remarkable development from the first commercially available computers toward exascale supercomputers just within the span of a lifetime has been closely intertwined with the perpetual quest for the utilization of the arising computing power for the avail of theoretical chemistry. With the aim of further pushing the limits of computationally accessible molecular system sizes, this thesis includes the presentation of programming efforts, which brought forth two quantum chemical software codes, as well as a range of ab initio studies on carbon-based systems, enabled by the former. LÄS MER

4. 3. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States

   Författare :Dan Jonsson; Aage E. Hansen; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : This thesis is devoted to the study of analytical response theory up to third order and its application to electromagnetic properties of ground and excited states. Computationally tractable expressions for the cubic response function for SCF and MCSCF wave functions have been derived and implemented in a computer code. LÄS MER

5. 4. Extending relativistic linear response theory to address solvent effects

   Författare :Joel Creutzberg; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Response theory; Polarizable embedding; Complex Polarization Propagator; Relativistic effects;

   Sammanfattning : The central aim of this thesis is to derive, implement and test new methods to calculate various types of spectroscopies of compounds containing heavy elements in an aqueous environment. Methods that can target such systems have to consider the following:(i) It is crucial to take relativistic effects into account. LÄS MER