Sökning: "Physics with specialization in Quantum Chemistry"
Hittade 4 avhandlingar innehållade orden Physics with specialization in Quantum Chemistry.
1. Probing Magnetism at the Atomic Scale: Non-Equilibrium Statistical Mechanics Theoretical Treatise
Sammanfattning : Here, I present a theoretical study, based on non-equilibrium quantum statistical mechanics and on the non-equilibrium extension to the RKKY intveraction,where I investigate the emergence of magnetism at the atomic scale in adsorbed molecular complexes hosting localized spin moments, at the stake of being probed with scanning tunneling microscopy tip, and being driven by a temperature gradient and gated by an electric field. The scanning tunneling microscopy set up is modeled as a molecular junction with a magnetic molecule embedded within it, where the molecule consists in a set of electronic levels resembling the typical s-p orbitals of a metal hydride or an organometal, and a localized spin moment resembling the magnetic unit hosted by the latter and former type of molecules mentioned. LÄS MER
2. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density
Sammanfattning : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. LÄS MER
3. Stepping into Catalysis : Kinetic and Mechanistic Investigations of Photo- and Electrocatalytic Hydrogen Production with Natural and Synthetic Molecular Catalysts
Sammanfattning : In light of its rapidly growing energy demand, human society has an urgent need to become much more strongly reliant on renewable and sustainable energy carriers. Molecular hydrogen made from water with solar energy could provide an ideal case. LÄS MER
4. MATTER-ANTIMATTER INTERACTIONS : The hydrogen-antihydrogen system and antiproton-matter interactions
Sammanfattning : Ever since antiparticles were discovered their nature has been something of a mystery. They were postulated to be identical to regular particles except for having opposite charge, but this would imply that an equal amount of antiparticles and particles should have been created at the beginning of time. LÄS MER