Sökning: "DENSITY-FUNCTIONAL-THEORY"
Visar resultat 11 - 15 av 581 avhandlingar innehållade ordet DENSITY-FUNCTIONAL-THEORY.
11. Water-Metal Surfaces : Insights from core-level spectroscopy and density functional theory
Sammanfattning : Computational methods are combined with synchrotron-based techniques to analyze the structure and bonding of water and water plus hydroxyl at metal surfaces under UHV and at near-ambient conditions. Water-metal interaction plays a crucial role in a multitude of cosmic, atmospheric and biological phenomena as well as heterogeneous catalysis, electrochemistry and corrosion. LÄS MER
12. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning
Sammanfattning : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. LÄS MER
13. Interactions of molecules and solids within the density-functional theory
Sammanfattning : .... LÄS MER
14. Subsystem functionals in density functional theory
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15. Density functional theory for molecular properties
Sammanfattning : .... LÄS MER