Author Archives: DIPC
Topology of disconnected elementary band representations
The revolutionary theory of topological quantum chemistry , a description of the universal global properties of all possible band structures and materials, diagnoses topological phases based on elementary band representations. A set of bands is topological if it lacks […]
Surface-Enhanced Molecular Electron Energy Loss Spectroscopy
Chemists have a range of different spectroscopic techniques to study organic molecules. All of these techniques are based on spectra generated by a range of electronic transitions and vibrations, key excitations in matter, the study of which provides information about […]
HOTI bismuth
The properties of bismuth have long defied classification, placing it in a category of its own. Now, as if it was not enough, it turns out its electronic structure has higher-order topology. This has been shown by an international team […]
The microscopic mechanism behind the vibrational relaxation of adsorbates on metal surfaces
Most of the theories describing dynamical processes at surfaces rely on the validity of the adiabatic Born-Oppenheimer approximation. What does this mean? We have already seen that adsorption commonly is understood as the reversible binding of molecules and atoms […]
The mechanochemistry of E. coli type 1 pilus
Uropathogenic Escherichia coli (UPEC) is responsible for approximately 90% of urinary tract infections (UTI) seen in individuals with an ordinary anatomy. In ascending infections, fecal bacteria colonize the urethra and spread up the urinary tract to the bladder as […]
Helium atom scattering can measure electron−phonon interaction properties of surfaces
Atom scattering at low energies has a long history as a useful probe of surface properties. The most common atomic projectiles are helium atoms formed into a monoenergetic beam directed toward the surface with energies in the thermal range, meaning […]
Solvent-induced reversible clustering of gold nanoparticles
Many methods can be used to synthesise non-molecular inorganic solids. Some solids can be prepared by a variety of routes but others, especially those that are not thermodynamically stable, may be much more difficult to prepare and may require special […]
Beyond the point-dipole approximation
The wave nature of light expresses itself in the propagation all over space, showing an intrinsic limitation to be localized beyond the so-called diffraction limit which is of the order of half the wavelength of the photons propagating. However when […]
The flexibility of 2D silica
Since the discovery that graphene, the two dimensional carbon allotrope, can be isolated and incorporated into electronic devices intense research efforts have been triggered. Driving forces usually mentioned behind the experimental and theoretical studies of graphene are the exceptional electronic […]
How to extract the interacting spectral function from a ground state DFT calculation
The electronic wave function of an n-electron molecule depends on 3n spatial and n spin coordinates. In a sense, the wave function of a many-electron molecule contains more information than is needed and is lacking in direct physical significance. This […]