Sökning: "intra- and intermolecular dynamics."

Visar resultat 1 - 5 av 8 avhandlingar innehållade orden intra- and intermolecular dynamics..

1. 1. Ultrafast Dynamics in Ground and Excited States of Porphyrin Molecules

   Författare :Peter Martinsson; Kemisk fysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intra- and intermolecular dynamics.; Zn-porphyrin; bacteriochlorophyll a; chlorophyll b; Femtosecond transient absorption spectroscopy; chlorophyll a; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : This thesis describes inter and intramolecular dynamics in porphyrin molecules. To create a basis for understanding the energy and electron transfer processes in photosynthesis, the ultrafast dynamics of monomeric chlorophyll a, chlorophyll b and bacteriochlorophyll a were studied with ultrashort laser pulses. LÄS MER

3. 2. Modeling of intra- and intermolecular potentials

   Författare :Stevica Brdarski; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi;

   Sammanfattning : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. LÄS MER

4. 3. Water in and on ionic materials : Structure, energetics, and vibrations

   Författare :Getachew Kebede; Kersti Hermansson; Marie-Pierre Gaigeot; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; dispersion interactions; OH stretching frequency; electric field; dipole moment; Hydrogen bond; ionic surfaces; ionic hydrates;

   Sammanfattning : Many chemical and physical phenomena in nature, in industrial processes, and in our daily lives take place at water/solid interfaces. The aim of this thesis is to further our knowledge of such processes at a molecular level. LÄS MER

5. 4. Some Aspects of Physicochemical Properties of DNA and RNA

   Författare :Sandipta Acharya; Jyoti Chattopadhyaya; Piet Herdewijn; Uppsala universitet; []
   Nyckelord :Bioorganic chemistry; nucleic acids; hydrogen-bonding; stacking; single-stranded; NMR; molecular dynamics; Bioorganisk kemi;

   Sammanfattning : This thesis is based on nine research publications (I – IX) on structure and reactivity of RNA vis-à-vis DNA. The DNA and RNA are made of flexible pentose sugar units, polyelectrolytic phosphodiester backbone, and heterocyclic nucleobases. DNA stores our genetic code, whereas RNA is involved both in protein biosynthesis and catalysis. LÄS MER

7. 5. Theoretical Description of the Electron-Lattice Interaction in Molecular and Magnetic Crystals

   Författare :Elham Mozafari; Igor A. Abrikosov; Sven Stafström; George Malcolm Stocks; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular crystals; Charge transport; Polaron; Magnetic materials; Paramagnetic state; Molecular dynamics;

   Sammanfattning : Electron-lattice interactions are often considered not to play a major role in material's properties as they are assumed to be small, the second-order effects. However, this study shows the importance of taking these effects into account in the simulations. LÄS MER