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Nuclear magnetic relaxation in the presence of paramagnetic centres has gained increasing interest in recent years partly due to its importance for contrast agents in magnetic resonance imaging. Rational design of new more efficient agents is possible as a ...
Diffusion of carbon is the crucial step in chemical vapor deposition (CVD) growth of carbon nanotubes (CNTs) On metal nanoparticles. Using first principles techniques we model the binding and diffusion of carbon atoms and dimers on late transition (Ni, Pd, ...
The phenomenon of magnetism is one of the key components of today's technological progress. Magnetic interactions and magnetic materials are essential for the scientific disciplines of physics, chemistry and biology, making this subject truly multidiscipli ...
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the none ...
We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the Gd3+ aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...
We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the magnetism due to the defect-induced extended sta ...
We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the itinerant magnetism due to the defect-induced ex ...
Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)2x1 surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By usin ...
Magnetic zigzag edges of graphene are considered as a basis for novel spintronics devices despite the fact that no true long-range magnetic order is possible in one dimension. We study the transverse and longitudinal fluctuations of magnetic moments at zig ...
Using first-principles calculations, we model the chemical vapor deposition (CVD) growth of carbon nanotubes (CNT) on nanoparticles of late-transition (Ni, Pd, Pt) and coinage (Cu, Ag, Au) metals. The process is analyzed in terms of the binding of mono- an ...
