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Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

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Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

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This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

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Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

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Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Tunnel junction sensing of TATP explosive at the single-molecule level

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Tunnel junction sensing of TATP explosive at the single-molecule level

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides