Highlights with ‘UV/VIS’

Fast & efficient plasmonic excitations in metallic nanoparticles

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,...

Accurate optical spectra of semi-conductors and insulators

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...

Geometry Optimization with the Optimally Tuned Range-Separated Hybrid Functional

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...

Advanced tutorial: Optimize TADF emitters for OLEDs

Learn how to use ADF to optimize molecules for Thermally Activated Delayed Fluorescence (TADF) for optimal conversion efficiency in OLED materials with our new advanced tutorial. TADF optimization tutorial

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...

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...

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...

Structure of gold-oxo nanoclusters in solution

The properties of the two know polyoxoaurates in [Au4As4O20]8– and  [Au4Se4O16]4– were recently studied in a combined experimental and theoretical effort. Through combining electrospray ionization mass spectrometry (ESI-MS) and UV/VIS spectroscopy and analysis with relativistic TDDFT calculations...

Spin-orbit coupling increases dye-sensitized solar cells efficiency

The incident photon-to-current-conversion efficiency (IPCE) of dye-sensitized solar cells depends, amongst others, on the light-harvesting capabilities of the dye. In two recent studies, researchers from the Computational Lab for Hybrid/Organic Photovoltaics of CNR-ISTM Perugia, Italy,...

Agostic Isomers: different colors and structures

Researchers from PNNL have, for the first time, isolated and characterized two agostic isomers (‘agostomers’). Isomers of a cationic Mo piano stool complex, important intermediates in catalytic hydrogenation, have been separated by crystallization and can...