We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Electron transfer through molecules is an ubiquitous process underlying the function of
biological systems and synthetic devices. The electronic coupling between components …

Electrons moving through chiral molecules are selected according to their spin orientation
and the helicity of the molecule, an effect known as chiral-induced spin selectivity (CISS) …

Quantum chemistry meets one of its greatest challenges in the field of transition-metal
compounds capable of fascinating chemical transformations. Complicated electronic …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

We propose a method for calculation of oxidation states in transition metal complexes,
utilizing a bonding analysis based on localized molecular orbitals in conjunction with …

The reaction of bromo-2, 4, 6-triphenylbenzene with activated magnesium in THF yielded
the Grignard reagent [(thf) 2Mg (Br)-C6H2-2, 4, 6-Ph3](1) with a Mg− C bond length of 214.8 …

In this work, we investigate with density functional methods mechanistic details of catalytic
dinitrogen reduction mediated by Schrock's molybdenum complex under ambient …

We investigated spin-1/2 hydrogenated titanium (Ti) atoms on MgO using scanning
tunneling microscopy (STM) combined with electron spin resonance (ESR) in vector …

We present a systematic hierarchy of approximations for local exact decoupling of four-
component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz …