The nonlocal correlation functional VV10, developed recently in our group, describes the whole range of dispersion interactions in a seamless and general fashion using only the electron density as input. The VV10 functional has a simple analytic form that can be adjusted for pairing with the exchange functional of choice. In this paper, we use several benchmark data sets of weakly interacting m...

The photophysical properties of 6-phenyl-2,2'-bipyridyl platinum(ii) complexes bearing different σ-alkynyl-linked azobenzene ancillary ligands were investigated. These complexes exhibited strong, broad, structureless charge-transfer bands in the visible region, which were red-shifted when the electron-donating ability of the para substituent on the azo-acetylide ligand increased. When excited a...

Single-molecule magnets approach the ultimate size limit for spin-based devices. These complexes can retain spin information over long periods of time at low temperature, suggesting possible applications in high-density information storage, quantum computing and spintronics. Notably, the success of most such applications hinges upon raising the inherent molecular spin-inversion barrier. Althoug...

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

Complexes [Fe(X-salEen)2]BPh4·DMF, with X = Br (1), Cl (2), and F (3), were crystallised from N,N′-dimethylformamide the aim of understanding role a high boiling point solvate in spin crossover phenomenon. The counter ion was chosen for only being able to participate weak intermolecular interactions. compounds structurally characterised by single crystal X-ray diffraction. Complex 1 orthorhombi...