The magnetic coupling constants of KCuF3, Sr2CuO2Cl2, La2CuO4, La2NiO4, K2NiF4, KNiF3, NiF2, KMnF3, and MnF2 are calculated with a hybrid density functional, in which 35% of the nonlocal Hartree-Fock exchange is mixed in the general gradient approximation to the density functional theory. The theoretical magnetic coupling constants for these materials with different structures, spins, and magne...

Molecular geometry, electronic spectra, infrared and NMR spectra of [Ru(OAc)(2mqn)2NO] (H2mqn = 2methyl-8-quinolinol) isomers were studied with density functional theory (DFT) at B3LYP level with 6311++G(d,p) and Aug-cc-pVDZ-PP as basis set. a r t i c l e i n f o

Using density functional theory (B3LYP functional) we systematically studied Pt/Ni alloy clusters (6 44 atoms) and found that the Pt/Ni(1 1 1) alloy surface prefers the bulk structure (Pt3Ni crystal), without showing surface segregation. This leads to an ordered surface with each Ni surrounded by 6 Pt atoms. We then examined the oxygen chemisorption at all surface sites and found strongest bind...

The hybrid density functional theory is applied to calculate the electron paramagnetic resonance parameters, i.e, the gand A-tensors of some planar Cobalt(II) complexes with a C2v symmetry. Calculations were done for four systems: Co(acacen), Co(tacacen), Co(seacacen) and Co(sacsac)2. The following hybrid functionals were employed: B3LYP, B3PW91, mPW1PW91 and PBE0. The expected large deviation ...