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This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
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 ...
Hybrid density functional calculations applied to defect charge transition levels are explored in the attempt to overcome the band-gap problem of semilocal density functionals. Charge transition levels of a large set of point defects calculated with semilo ...
Chemists recurrently utilize "fuzzy'' chemical concepts (e.g. atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but, nonetheless, are frequently employed as tools for understanding the intr ...
We established the charge and structure of the oil/water interface by combining ?-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed on ...
Recently, the dynamics of atomic distances and orbital charge in graphite has been investigated by ultra-fast electron diffraction, electron energy loss spectroscopy and transient optical absorption. A subtle interplay between structural motions and electr ...
We established the charge and structure of the oil/water interface by combining zeta-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed ...
The characterization of the interactions of Zn2+ ions with imidazole ligands is vital for understanding the function of a plethora of zinc enzymes at the molecular level. The infrared multiple photon dissociation (IRMPD) spectrum of mass selected Zn2+(imid ...
We established the charge and structure of the oil/water interface by combining zeta-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed ...
Recently, a novelmulti-turn injection technique was proposed. It is based on beam merging via resonance crossing. The various beamlets are successively injected and merged back by crossing a stable resonance generated by non-linear magnetic fields. Space c ...