Sökning: "semiempirical methods"

Visar resultat 1 - 5 av 8 avhandlingar innehållade orden semiempirical methods.

1. 1. Theoretical Studies on Electronic Structure, Spectra and Conductivity of Pristine and Alkali Doped Polyacetylene

   Författare :Lucía Mercedes Rodrigues Monge; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; theoretical calculations; electron transfer; conductivity; polyacetylene; alkali metal; ab-initio methods; charge transport; semiempirical methods; doping;

   Sammanfattning : The present thesis is a theoretical investigation of the electronic properties of linear polyenes to get an insight into conductive phenomena in pristine and doped polyacetylene. Conductivity in polyacetylene is a complex phenomena and cannot be treated within simple band models. LÄS MER

3. 2. Assessment of Computational Methods for Ligand Binding

   Författare :Paulius Mikulskis; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

   Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER

4. 3. On the estimation of ligand binding affinities

   Författare :Samuel Genheden; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

   Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER

5. 4. Mixing of Large Solids in Fluidized Beds

   Författare :Anna Köhler; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; fuel mixing; fluidized beds; magnetic particle tracking; drag; semiempirical modelling; fluid-dynamic downscaling;

   Sammanfattning : Fluidization is a technology that is widely used in systems in which particulate solids are to be transported, mixed, and/or reacted with gases. In fluidized bed applications, the lateral mixing rate of the solids and the heat and mass transfer with their surroundings play important roles in process performance. LÄS MER

7. 5. Theoretical Study of the Electronic Factor in Electron Transfer Reactions

   Författare :Manuel Braga; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The electronic factor D is calculated for a number of organic and biological electron transfer systems. Quantum chemical methods at different levels of accuracy are used: ab initio Hartree-Fock, broken-symmetry, and correlation-corrected methods such as multiconfigurational second-order perturbation theory, and also the semiempirical CNDO/S method for very large systems. LÄS MER