Highlights with ‘TDDFT’

Chiroptical activity of bisphosphine-stabilized gold clusters studied with ADF

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...

Photoinduced Charge Separation in Organic Photovoltaics: Effect of Dispersion

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...

PhD thesis Robert Rüger: Fast Excited State Calculations

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...

Efficiency of Ru dyes in DSSCs

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...

High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

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...

Intramolecular 6-electron photo-redox reactions

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...

Surface-enhanced Raman optical activity

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...

Optical Properties of Silver and Gold Nanoparticles

In two recent papers, researchers from Trieste and Pisa studied the optical properties of silver and gold nanoparticles. The fundamental study on silver nanoshells showed that plasmonic features emerge at shells as small as 92 atoms....

Resonance hyper-Rayleigh scattering of molecules and metal clusters

Simulations of resonance hyper-Rayleigh scattering (HRS) for molecules and metal clusters in both resonance and off-resonance regions have been studied using TDDFT, with a new implementation by the ADF development groups of Lasse Jensen and...

CD spectrum of a BINAS-substituted thiolated gold nanoparticle

In a paper with collaborators from Mexico, Belgium, Switzerland, and the US, the structural, electronic and chiroptical properties of BINAS-substituted A-Au38(SCH3)24 have been studied with scalar-relativistic TDDFT. R-BINAS preferentially adsorbs by bridging two vicinal dimer...