Sökning: "Molecular simulations"
Visar resultat 1 - 5 av 640 avhandlingar innehållade orden Molecular simulations.
1. Molecular Electronics : Insight from Ab-Initio Transport Simulations
Sammanfattning : This thesis presents the theoretical studies of electronic transport in molecular electronic devices. Such devices have been proposed and investigated as a promising new approach that complements conventional silicon-based electronics. LÄS MER
2. Molecular structure and dynamics of liquid water : Simulations complementing experiments
Sammanfattning : Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. LÄS MER
3. Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters
Sammanfattning : When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. LÄS MER
4. Ligand binding and enzyme catalysis studied by molecular dynamics simulations
Sammanfattning : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. LÄS MER
5. Structure, Dynamics and Thermodynamics of Liquid Water : Insights from Molecular Simulations
Sammanfattning : Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. LÄS MER