The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert Rüger), plasmon resonances in large silver, gold,...
Our BAND developers in Toulouse published a simple yet accurate method to obtain accurate optical spectra for semi-conductors and insulators. In a recent Phys. Rev. B paper they combine time-dependent DFT with the dynamical Polarization...
The state-of-the-art DFT is, as it turns out, too accurate for gas-phase calculations to be relevant to materials research. Dielectric effects can be readily accounted for within the optimally tuned range-separated hybrid (OT-RSH) functional framework...
By running DFT and TDDFT calculations with ADF, Natalia V. Karimova and Christine M. Aikens could gain detailed insight into the origin of chiroptical activity and the effects of ligands in bisphosphine-stabilized gold clusters [Au11X4Cl2]+ and [Au8X3(PPh3)2]2+ (X...
The effects of dispersion forces on the structure and charge separation (CS) in the P3HT/PCBM dimer were studied using state-of-the-art computational methods in ADF (DFT-D3, TDDFT–CAMYB3LYP). The authors demonstrate the importance to properly account for...
Congratulations to Dr. Robert Rüger! On 14 February Robert successfully defended his PhD thesis entitled Approximations in Density Functional Based Excited State Calculations, describing the development, benchmarking and applications of fast methods for UV/VIS methods. Robert...
The performance of seven ruthenium dyes in DSSC devices was predicted employing a molecular model were the dye is linked to two Ti(OH)3 units. The theoretical efficiency of the dyes is determined by three factors: 1) the amount of...
X-ray spectroscopy has become a commonly used tool to probe to structure of transition metal complexes, allowing for element-specific measurements. Conventional X-ray absorption spectroscopy (XAS) masurement transmission like UV-Vis, however this methodology is subject to...
Oxidative addition and reductive elimination reactions of small molecules possessing high-order bonds (e.g. N2, O2, NO+) is of fundamental interest in transition metal chemistry. As a means to study the mechanism and intermediates of such...
Raman optical activity has proven to be a powerful tool for probing the geometry of small organic and biomolecules, but the fledgling technique of surface-enhanced Raman optical activity (SEROA) remains an experimental challenge. SEROA of...