Sökning: "molecular electric properties"

Visar resultat 1 - 5 av 97 avhandlingar innehållade orden molecular electric properties.

1. 1. Interfacial properties of calcium montmorillonite in aqueous solutions : Density functional theory and classical molecular dynamics studies on the electric double layer

   Författare :Guomin Yang; Göran Lindbergh; Ivars Neretnieks; Michael Holmboe; Jan Forsman; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Clay minerals; Bentonite; density functional theory; molecular dynamics; GROMACS; electric double layer; electrolytes; ionic liquids; primitive model; CLAYFF forcefield.; Chemical Engineering; Kemiteknik;

   Sammanfattning : The swelling properties of Bentonite are highly affected by clay content and the clay-water interactions that arise from the ion distribution in the diffuse double layer formed near the charged montmorillonite (or smectite) surfaces. Existing continuum models describing the electric double layers, such as classical Poisson-Boltzmann and DLVO theory, ignore the ion-ion correlations, which are especially important for multivalent ions at high surface charge and ionic strength. LÄS MER

3. 2. Nanospintronics with Molecular Magnets - Tunneling and Spin-Electric Coupling

   Författare :Javier Francisco Nossa Márquez; Fasta tillståndets fysik; []
   Nyckelord :Molecular magnets; spin exchange; spin-orbit interaction; magnetic anisotropy; spin frustration; spin chirality; spin-electric control; quantum transport; Coulomb blockade; density functional theory; quantum master equation.;

   Sammanfattning : This dissertation investigates theoretically electric control of the magnetic properties of molecular magnets. Two classes of magnetic molecules are considered. The first class consists of molecules that are spin frustrated. LÄS MER

4. 3. A Quantum Chemical View of Molecular and Nano-Electronics

   Författare :Jun Jiang; Yi Luo; Jim Greer; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; Molekylärbiologi;

   Sammanfattning : This dissertation presents a generalized quantum chemical approach for electron transport in molecular electronic devices based on Green's function scattering theory. It allows to describe both elastic and inelastic electron transport processes at first principles levels of theory, and to treat devices with metal electrodes either chemically or physically bonded to the molecules on equal footing. LÄS MER

5. 4. Technology for biocomputational devices based on molecular motors

   Författare :Frida Lindberg; NanoLund: Centre for Nanoscience; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular motors; Nanofabrication; Biocomputation; Nanostructures; Fysicumarkivet A:2019:Lindberg;

   Sammanfattning : For many multivariable problems there are no efficient algorithms for finding solutions. To this day, conventional electronic computers mainly solve problems in a sequential manner. This sequential operation prevents problem-solving within a reasonable time-frame due to superpolynomial, and sometimes even exponential, time complexities. LÄS MER

7. 5. Formation and Dynamics of Molecular Excitons and their Fingerprints in Nonlinear Optical Spectroscopy

   Författare :Pär Kjellberg; Kemisk fysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; supraledare; magnetisk resonans; spektroskopi; Physical chemistry; Fysikalisk kemi; Photochemistry; Fotokemi; Kondenserade materiens egenskaper:elektronstruktur; magnetiska och optiska ; egenskaper elektriska; supraconductors; magnetic resonance; relaxation; spectroscopy; Fysik; Chemistry; Kemi; Condensed matter:electronic structure; electrical; Physics; Redfield relaxation theory ; Inhomogeneous broadening ; Time-dependent density functional theory ; Conjugated polymers ; Three-pulse photon echo ; Molecular excitons ; magnetic and optical properties; Nonlinear spectroscopy ;

   Sammanfattning : An efficient transfer of energy in molecular systems has proven to be of fundamental importance both in nature and industrial applications. The ability of molecules to work together forming collective excitations, so-called excitons, plays a key role in for example the extraordinary fast energy transfer involved in the first steps of photosynthesis. LÄS MER