Highlights with ‘TDDFT’

Modeling the 32 Electron Rule for Heavy Element Compounds

Inorganic chemists are all familiar with the “18-electron rule” for transition metal complexes.   Logically, this leads to a 32-electron rule for inner transition complexes, in which the f orbitals must also play a role....

Lithium – Ammonia solution modeled at the molecular level

In a recent edition of Angewandte Chemie, Eva Zurek, now at the University at Buffalo, along with Peter P. Edwards at the University of Oxford and Roald Hoffmann at Cornell University published a detailed computational...

A coupled TDDFT – atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems

Morton and Jensen from Penn State have developed a frequency-dependent QM/MM method, the discrete interaction model/quantum mechanics (DIM/QM) model, with which optical properties of molecules adsorbed on surfaces of nanoparticles can be studied. The response...

Recent advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities

ADF developer Johannes Neugebauer and his co-workers have showcased new methodologies within the Frozen-Density Embedding (FDE) framework. With FDE, much larger systems can be studied than with traditional DFT. Furthermore, as densities can be localized...

Bonding in Dinuclear Metalloradicals

Metal-metal interactions in paramagnetic, multinuclear transition metal complexes are critical to the reactivity of metalloproteins, and understanding them is important in the development of functional metal-containing polymers. Particularly, the bonding and spectroscopic properties of the...

Characterization of an Atom-Precise Bimetallic Nanocluster

For the first time a bimetallic cluster with a noble metal and a first-row transition metal has been synthesized. The nanocluster was characterized by a joint experimental (ESI-MS) and theoretical (DFT) study. DFT calculations identified...