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The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
We investigate the consequences of broken translational symmetry in the superconductor FeSexTe1-x using angle-resolved photoemission spectroscopy. We find that the intensity does not follow the periodicity dictated by the crystal structure, owing to the fo ...
We study the band structure of the Bi2Se3 topological insulator (1 1 1) surface using angle-resolved photoemission spectroscopy. We examine the situation where two sets of quantized subbands exhibiting different Rashba spin splitting are created via bendin ...
Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...
This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...
The geometric and electronic structure of two structurally similar metal organic networks grown on the Au(111) surface is investigated by scanning tunnelling microscopy (STM) and spectroscopy (STS) combined with density functional theory (DFT) calculations ...
In order to determine the orbital characters on the various Fermi surface pockets of the Fe-based superconductors Ba0.6K0.4Fe2As2 and FeSe0.45Te0.55, we introduce a method to calculate photoemission matrix elements. We compare our simulations to experiment ...
The long-standing mystery surrounding the peculiar electronic structure of norbornene and its derivatives is revealed by the direct comparisons of their properties with those of reference analogues with localized double bonds (i.e. Lewis structures). Our b ...
Spin-orbit coupling has been conjectured to play a key role in the low-energy electronic structure of Sr2RuO4. By using circularly polarized light combined with spin-and angle-resolved photoemission spectroscopy, we directly measure the value of the effect ...